molSimplify 1.7.4__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (651) hide show
  1. docs/source/conf.py +224 -0
  2. molSimplify/Classes/__init__.py +6 -0
  3. molSimplify/Classes/atom3D.py +235 -0
  4. molSimplify/Classes/dft_obs.py +130 -0
  5. molSimplify/Classes/globalvars.py +827 -0
  6. molSimplify/Classes/helpers.py +161 -0
  7. molSimplify/Classes/ligand.py +2330 -0
  8. molSimplify/Classes/mGUI.py +2493 -0
  9. molSimplify/Classes/mWidgets.py +438 -0
  10. molSimplify/Classes/miniGUI.py +41 -0
  11. molSimplify/Classes/mol2D.py +260 -0
  12. molSimplify/Classes/mol3D.py +5846 -0
  13. molSimplify/Classes/monomer3D.py +253 -0
  14. molSimplify/Classes/partialcharges.py +226 -0
  15. molSimplify/Classes/protein3D.py +1178 -0
  16. molSimplify/Classes/rundiag.py +151 -0
  17. molSimplify/Data/ML.dat +212 -0
  18. molSimplify/Data/MLS_FSR_for_inter.dat +23 -0
  19. molSimplify/Data/MLS_FSR_for_inter2.dat +23 -0
  20. molSimplify/Data/MLS_angle_for_click.dat +8 -0
  21. molSimplify/Data/MLS_angle_for_inter.dat +23 -0
  22. molSimplify/Data/MLS_angle_for_inter2.dat +48 -0
  23. molSimplify/Data/MLS_angle_for_intra.dat +10 -0
  24. molSimplify/Data/MLS_angle_for_intra2.dat +6 -0
  25. molSimplify/Data/MLS_angle_for_oa.dat +18 -0
  26. molSimplify/Data/ML_FSR_for_inter.dat +112 -0
  27. molSimplify/Data/ML_FSR_for_inter2.dat +110 -0
  28. molSimplify/Data/ML_bond_for_cat.dat +8 -0
  29. molSimplify/Data/ML_bond_for_click.dat +8 -0
  30. molSimplify/Data/ML_bond_for_inter.dat +48 -0
  31. molSimplify/Data/ML_bond_for_inter2.dat +48 -0
  32. molSimplify/Data/ML_bond_for_intra.dat +10 -0
  33. molSimplify/Data/ML_bond_for_intra2.dat +6 -0
  34. molSimplify/Data/ML_bond_for_oa.dat +18 -0
  35. molSimplify/Data/bp1.dat +21 -0
  36. molSimplify/Data/li.dat +3 -0
  37. molSimplify/Data/no.dat +2 -0
  38. molSimplify/Data/oct.dat +7 -0
  39. molSimplify/Data/pbp.dat +8 -0
  40. molSimplify/Data/spy.dat +6 -0
  41. molSimplify/Data/sqap.dat +9 -0
  42. molSimplify/Data/sqp.dat +5 -0
  43. molSimplify/Data/tbp.dat +6 -0
  44. molSimplify/Data/tdhd.dat +9 -0
  45. molSimplify/Data/thd.dat +5 -0
  46. molSimplify/Data/tpl.dat +4 -0
  47. molSimplify/Data/tpr.dat +7 -0
  48. molSimplify/Informatics/HFXsensitivity/__init__.py +0 -0
  49. molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py +443 -0
  50. molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py +346 -0
  51. molSimplify/Informatics/MOF/Linker_rotation.py +179 -0
  52. molSimplify/Informatics/MOF/MOF_descriptors.py +1299 -0
  53. molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py +589 -0
  54. molSimplify/Informatics/MOF/MOF_functionalizer.py +1648 -0
  55. molSimplify/Informatics/MOF/PBC_functions.py +1347 -0
  56. molSimplify/Informatics/MOF/__init__.py +0 -0
  57. molSimplify/Informatics/MOF/atomic.py +267 -0
  58. molSimplify/Informatics/MOF/cluster_extraction.py +388 -0
  59. molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py +895 -0
  60. molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py +10 -0
  61. molSimplify/Informatics/Mol2Parser.py +46 -0
  62. molSimplify/Informatics/RACassemble.py +408 -0
  63. molSimplify/Informatics/__init__.py +0 -0
  64. molSimplify/Informatics/active_learning/__init__.py +0 -0
  65. molSimplify/Informatics/active_learning/expected_improvement.py +269 -0
  66. molSimplify/Informatics/autocorrelation.py +1930 -0
  67. molSimplify/Informatics/clean_autocorrelation.py +778 -0
  68. molSimplify/Informatics/coulomb_analyze.py +67 -0
  69. molSimplify/Informatics/decoration_manager.py +193 -0
  70. molSimplify/Informatics/geo_analyze.py +88 -0
  71. molSimplify/Informatics/geometrics.py +56 -0
  72. molSimplify/Informatics/graph_analyze.py +163 -0
  73. molSimplify/Informatics/graph_racs.py +288 -0
  74. molSimplify/Informatics/jupyter_vis.py +172 -0
  75. molSimplify/Informatics/lacRACAssemble.py +2192 -0
  76. molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py +236 -0
  77. molSimplify/Informatics/misc_descriptors.py +198 -0
  78. molSimplify/Informatics/organic_fingerprints.py +61 -0
  79. molSimplify/Informatics/partialcharges.py +345 -0
  80. molSimplify/Informatics/protein/activesite.py +53 -0
  81. molSimplify/Informatics/protein/pymol_add_hs.py +33 -0
  82. molSimplify/Informatics/rac155_geo.py +48 -0
  83. molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz +45 -0
  84. molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz +15 -0
  85. molSimplify/Ligands/12crown4.mol +62 -0
  86. molSimplify/Ligands/Antipyrine.mol +58 -0
  87. molSimplify/Ligands/BPAbipy.mol +106 -0
  88. molSimplify/Ligands/Hpyrrole.mol +26 -0
  89. molSimplify/Ligands/N-quinolinylbutyramidate.xyz +31 -0
  90. molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz +30 -0
  91. molSimplify/Ligands/NMe2_-1.xyz +11 -0
  92. molSimplify/Ligands/PCy3.mol +111 -0
  93. molSimplify/Ligands/PMe3.xyz +15 -0
  94. molSimplify/Ligands/PPh3.mol +76 -0
  95. molSimplify/Ligands/Propyphenazone.mol +77 -0
  96. molSimplify/Ligands/acac.mol +33 -0
  97. molSimplify/Ligands/acacen.mol +76 -0
  98. molSimplify/Ligands/acetate.smi +1 -0
  99. molSimplify/Ligands/acetate.xyz +9 -0
  100. molSimplify/Ligands/aceticacidbipyridine.mol +70 -0
  101. molSimplify/Ligands/acetonitrile.mol +17 -0
  102. molSimplify/Ligands/alanine.mol +30 -0
  103. molSimplify/Ligands/alphabetizer.py +21 -0
  104. molSimplify/Ligands/amine.mol +11 -0
  105. molSimplify/Ligands/ammonia.mol +12 -0
  106. molSimplify/Ligands/arginine.mol +58 -0
  107. molSimplify/Ligands/asparagine.mol +38 -0
  108. molSimplify/Ligands/aspartic_acid.mol +35 -0
  109. molSimplify/Ligands/azide.mol +11 -0
  110. molSimplify/Ligands/benzene.mol +28 -0
  111. molSimplify/Ligands/benzene_pi.mol +30 -0
  112. molSimplify/Ligands/benzenedithiol.mol +30 -0
  113. molSimplify/Ligands/benzenethiol.mol +30 -0
  114. molSimplify/Ligands/benzylisocy.mol +38 -0
  115. molSimplify/Ligands/bidiazine.mol +42 -0
  116. molSimplify/Ligands/bidiazole.mol +38 -0
  117. molSimplify/Ligands/bifuran.mol +38 -0
  118. molSimplify/Ligands/bihydrodiazine.mol +58 -0
  119. molSimplify/Ligands/bihydrodiazole.mol +46 -0
  120. molSimplify/Ligands/bihydrooxazine.mol +54 -0
  121. molSimplify/Ligands/bihydrooxazole.mol +42 -0
  122. molSimplify/Ligands/bihydrothiazine.mol +54 -0
  123. molSimplify/Ligands/bihydrothiazole.mol +42 -0
  124. molSimplify/Ligands/biimidazole.mol +38 -0
  125. molSimplify/Ligands/bioxazole.mol +34 -0
  126. molSimplify/Ligands/bipy.mol +46 -0
  127. molSimplify/Ligands/bipyrazine.xyz +20 -0
  128. molSimplify/Ligands/bipyrimidine.mol +42 -0
  129. molSimplify/Ligands/bipyrrole.mol +42 -0
  130. molSimplify/Ligands/bisnapthyridylpyridine.mol +111 -0
  131. molSimplify/Ligands/bithiazole.mol +34 -0
  132. molSimplify/Ligands/bromide.mol +7 -0
  133. molSimplify/Ligands/bromide.smi +1 -0
  134. molSimplify/Ligands/c2.mol +9 -0
  135. molSimplify/Ligands/caprolactone.mol +41 -0
  136. molSimplify/Ligands/carbonyl.mol +8 -0
  137. molSimplify/Ligands/carboxyl.mol +13 -0
  138. molSimplify/Ligands/cat.mol +30 -0
  139. molSimplify/Ligands/chloride.mol +7 -0
  140. molSimplify/Ligands/chloride.smi +1 -0
  141. molSimplify/Ligands/chloropyridine.mol +27 -0
  142. molSimplify/Ligands/co2.mol +10 -0
  143. molSimplify/Ligands/corrolazine.mol +72 -0
  144. molSimplify/Ligands/cs.mol +8 -0
  145. molSimplify/Ligands/cyanate.xyz +5 -0
  146. molSimplify/Ligands/cyanide.mol +9 -0
  147. molSimplify/Ligands/cyanoaceticporphyrin.mol +114 -0
  148. molSimplify/Ligands/cyanopyridine.mol +29 -0
  149. molSimplify/Ligands/cyclam.mol +81 -0
  150. molSimplify/Ligands/cyclen.mol +69 -0
  151. molSimplify/Ligands/cyclopentadienyl.mol +26 -0
  152. molSimplify/Ligands/cysteine.mol +32 -0
  153. molSimplify/Ligands/diaminomethyl.mol +19 -0
  154. molSimplify/Ligands/diazine.mol +25 -0
  155. molSimplify/Ligands/diazole.mol +23 -0
  156. molSimplify/Ligands/dicyanamide.mol +15 -0
  157. molSimplify/Ligands/dihydrofuran.mol +27 -0
  158. molSimplify/Ligands/dmap.xyz +35 -0
  159. molSimplify/Ligands/dmf.mol +28 -0
  160. molSimplify/Ligands/dmi.mol +41 -0
  161. molSimplify/Ligands/dmpe.mol +52 -0
  162. molSimplify/Ligands/dpmu.mol +47 -0
  163. molSimplify/Ligands/dppe.mol +112 -0
  164. molSimplify/Ligands/edta.mol +69 -0
  165. molSimplify/Ligands/en.mol +28 -0
  166. molSimplify/Ligands/ethanethiol.mol +21 -0
  167. molSimplify/Ligands/ethanolamine.mol +26 -0
  168. molSimplify/Ligands/ethbipy.mol +70 -0
  169. molSimplify/Ligands/ethyl.mol +19 -0
  170. molSimplify/Ligands/ethylamine.mol +24 -0
  171. molSimplify/Ligands/ethylene.mol +16 -0
  172. molSimplify/Ligands/ethylesteracac.mol +57 -0
  173. molSimplify/Ligands/fluoride.mol +7 -0
  174. molSimplify/Ligands/fluoride.smi +1 -0
  175. molSimplify/Ligands/formaldehyde.mol +12 -0
  176. molSimplify/Ligands/formamidate.xyz +8 -0
  177. molSimplify/Ligands/formate.xyz +6 -0
  178. molSimplify/Ligands/furan.mol +23 -0
  179. molSimplify/Ligands/glutamic_acid.mol +42 -0
  180. molSimplify/Ligands/glutamine.mol +44 -0
  181. molSimplify/Ligands/glycinate.mol +23 -0
  182. molSimplify/Ligands/glycine.mol +24 -0
  183. molSimplify/Ligands/h2s.mol +10 -0
  184. molSimplify/Ligands/helium.mol +6 -0
  185. molSimplify/Ligands/histidine.mol +45 -0
  186. molSimplify/Ligands/hmpa.mol +62 -0
  187. molSimplify/Ligands/hs-.mol +9 -0
  188. molSimplify/Ligands/hydride.mol +7 -0
  189. molSimplify/Ligands/hydrocarboxyacetylide.xyz +8 -0
  190. molSimplify/Ligands/hydrocyanide.mol +10 -0
  191. molSimplify/Ligands/hydrodiazine.mol +33 -0
  192. molSimplify/Ligands/hydrodiazole.mol +27 -0
  193. molSimplify/Ligands/hydrogensulfide.mol +10 -0
  194. molSimplify/Ligands/hydroisocyanide.mol +11 -0
  195. molSimplify/Ligands/hydrooxazine.mol +31 -0
  196. molSimplify/Ligands/hydrooxazole.mol +25 -0
  197. molSimplify/Ligands/hydrothiazine.mol +31 -0
  198. molSimplify/Ligands/hydrothiazole.mol +25 -0
  199. molSimplify/Ligands/hydroxyl.mol +9 -0
  200. molSimplify/Ligands/imidazole.mol +23 -0
  201. molSimplify/Ligands/imidazolidinone.mol +29 -0
  202. molSimplify/Ligands/imine.mol +13 -0
  203. molSimplify/Ligands/iminodiacetic.mol +33 -0
  204. molSimplify/Ligands/iodide.mol +7 -0
  205. molSimplify/Ligands/iodobenzene.xyz +14 -0
  206. molSimplify/Ligands/isoleucine.mol +48 -0
  207. molSimplify/Ligands/isothiocyanate.mol +11 -0
  208. molSimplify/Ligands/leucine.mol +48 -0
  209. molSimplify/Ligands/ligands.dict +257 -0
  210. molSimplify/Ligands/lysine.mol +54 -0
  211. molSimplify/Ligands/mebenzenedithiol.mol +36 -0
  212. molSimplify/Ligands/mebim_py.xyz +29 -0
  213. molSimplify/Ligands/mebim_pz.xyz +28 -0
  214. molSimplify/Ligands/mebipy.mol +58 -0
  215. molSimplify/Ligands/mecat.mol +36 -0
  216. molSimplify/Ligands/methanal.mol +11 -0
  217. molSimplify/Ligands/methanethiol.mol +15 -0
  218. molSimplify/Ligands/methanol.mol +16 -0
  219. molSimplify/Ligands/methionine.mol +44 -0
  220. molSimplify/Ligands/methyl.mol +13 -0
  221. molSimplify/Ligands/methylacetylide.xyz +8 -0
  222. molSimplify/Ligands/methylamine.mol +19 -0
  223. molSimplify/Ligands/methylazide.xyz +9 -0
  224. molSimplify/Ligands/methylisocy.mol +17 -0
  225. molSimplify/Ligands/methylpyridine.mol +33 -0
  226. molSimplify/Ligands/n2.mol +8 -0
  227. molSimplify/Ligands/n4py.xyz +51 -0
  228. molSimplify/Ligands/nch.mol +10 -0
  229. molSimplify/Ligands/nco-.mol +11 -0
  230. molSimplify/Ligands/nethanolamine.mol +26 -0
  231. molSimplify/Ligands/nitrate.mol +14 -0
  232. molSimplify/Ligands/nitrite.mol +11 -0
  233. molSimplify/Ligands/nitro.mol +11 -0
  234. molSimplify/Ligands/nitrobipy.mol +54 -0
  235. molSimplify/Ligands/nitroso.mol +8 -0
  236. molSimplify/Ligands/nme3.mol +30 -0
  237. molSimplify/Ligands/no-.mol +10 -0
  238. molSimplify/Ligands/no2-.mol +11 -0
  239. molSimplify/Ligands/noxygen.mol +8 -0
  240. molSimplify/Ligands/ns-.mol +10 -0
  241. molSimplify/Ligands/o-pyridylbenzene.xyz +23 -0
  242. molSimplify/Ligands/o-pyridylphenylanion.xyz +22 -0
  243. molSimplify/Ligands/o2-.mol +9 -0
  244. molSimplify/Ligands/o2.xyz +4 -0
  245. molSimplify/Ligands/och2.mol +12 -0
  246. molSimplify/Ligands/oethanolamine.mol +26 -0
  247. molSimplify/Ligands/ome2.mol +22 -0
  248. molSimplify/Ligands/ooh.xyz +5 -0
  249. molSimplify/Ligands/oxalate.mol +17 -0
  250. molSimplify/Ligands/oxalate.smi +1 -0
  251. molSimplify/Ligands/oxygen.mol +7 -0
  252. molSimplify/Ligands/pentacyanocyclopentadienide.mol +36 -0
  253. molSimplify/Ligands/ph2-.mol +11 -0
  254. molSimplify/Ligands/ph3.mol +12 -0
  255. molSimplify/Ligands/phen.mol +51 -0
  256. molSimplify/Ligands/phenacac.mol +63 -0
  257. molSimplify/Ligands/phenalalanine.mol +51 -0
  258. molSimplify/Ligands/phendione.mol +51 -0
  259. molSimplify/Ligands/phenphen.mol +75 -0
  260. molSimplify/Ligands/phenylbenzoxazole.mol +54 -0
  261. molSimplify/Ligands/phenylcyc.mol +99 -0
  262. molSimplify/Ligands/phenylenediamine.mol +37 -0
  263. molSimplify/Ligands/phenylisocy.mol +32 -0
  264. molSimplify/Ligands/phosacidbipy.mol +66 -0
  265. molSimplify/Ligands/phosphine.mol +13 -0
  266. molSimplify/Ligands/phosphorine.mol +27 -0
  267. molSimplify/Ligands/phosphorustrifluoride.mol +12 -0
  268. molSimplify/Ligands/phthalocyanine.mol +126 -0
  269. molSimplify/Ligands/pme3o.mol +32 -0
  270. molSimplify/Ligands/porphyrin.mol +82 -0
  271. molSimplify/Ligands/pph3o.mol +77 -0
  272. molSimplify/Ligands/proline.mol +39 -0
  273. molSimplify/Ligands/propdiol.mol +21 -0
  274. molSimplify/Ligands/propylene.mol +23 -0
  275. molSimplify/Ligands/pyridine.mol +27 -0
  276. molSimplify/Ligands/pyrimidone.mol +27 -0
  277. molSimplify/Ligands/pyrrole.mol +24 -0
  278. molSimplify/Ligands/quinoxalinedithiol.mol +39 -0
  279. molSimplify/Ligands/s2-.mol +9 -0
  280. molSimplify/Ligands/salen.mol +75 -0
  281. molSimplify/Ligands/salphen.mol +84 -0
  282. molSimplify/Ligands/serine.mol +32 -0
  283. molSimplify/Ligands/simple_ligands.dict +14 -0
  284. molSimplify/Ligands/sulfacidbipy.mol +63 -0
  285. molSimplify/Ligands/tbucat.mol +54 -0
  286. molSimplify/Ligands/tbuphisocy.mol +56 -0
  287. molSimplify/Ligands/tbutylcyclen.mol +166 -0
  288. molSimplify/Ligands/tbutylisocy.mol +35 -0
  289. molSimplify/Ligands/tbutylthiol.mol +33 -0
  290. molSimplify/Ligands/tcnoet.mol +43 -0
  291. molSimplify/Ligands/tcnoetOH.mol +45 -0
  292. molSimplify/Ligands/terpy.mol +65 -0
  293. molSimplify/Ligands/tetrahydrofuran.mol +31 -0
  294. molSimplify/Ligands/thiane.mol +37 -0
  295. molSimplify/Ligands/thiazole.mol +21 -0
  296. molSimplify/Ligands/thiocyanate.mol +11 -0
  297. molSimplify/Ligands/thiol.mol +9 -0
  298. molSimplify/Ligands/thiophene.mol +23 -0
  299. molSimplify/Ligands/thiopyridine.mol +29 -0
  300. molSimplify/Ligands/threonine.mol +38 -0
  301. molSimplify/Ligands/tpp.mol +165 -0
  302. molSimplify/Ligands/tricyanomethyl.mol +19 -0
  303. molSimplify/Ligands/trifluoromethyl.mol +13 -0
  304. molSimplify/Ligands/tryptophan.mol +60 -0
  305. molSimplify/Ligands/tyrosine.mol +53 -0
  306. molSimplify/Ligands/uthiol.mol +11 -0
  307. molSimplify/Ligands/uthiolme2.mol +23 -0
  308. molSimplify/Ligands/valine.mol +42 -0
  309. molSimplify/Ligands/water.mol +10 -0
  310. molSimplify/Ligands/x.mol +6 -0
  311. molSimplify/Scripts/__init__.py +0 -0
  312. molSimplify/Scripts/addtodb.py +308 -0
  313. molSimplify/Scripts/cellbuilder.py +1592 -0
  314. molSimplify/Scripts/cellbuilder_tools.py +701 -0
  315. molSimplify/Scripts/chains.py +342 -0
  316. molSimplify/Scripts/convert_2to3.py +23 -0
  317. molSimplify/Scripts/dbinteract.py +631 -0
  318. molSimplify/Scripts/distgeom.py +617 -0
  319. molSimplify/Scripts/findcorrelations.py +287 -0
  320. molSimplify/Scripts/generator.py +267 -0
  321. molSimplify/Scripts/geometry.py +1224 -0
  322. molSimplify/Scripts/grabguivars.py +845 -0
  323. molSimplify/Scripts/in_b3lyp_usetc.py +141 -0
  324. molSimplify/Scripts/inparse.py +1673 -0
  325. molSimplify/Scripts/io.py +1149 -0
  326. molSimplify/Scripts/isomers.py +415 -0
  327. molSimplify/Scripts/jobgen.py +247 -0
  328. molSimplify/Scripts/krr_prep.py +1262 -0
  329. molSimplify/Scripts/molSimplify_io.py +18 -0
  330. molSimplify/Scripts/molden2psi4wfn.py +166 -0
  331. molSimplify/Scripts/namegen.py +32 -0
  332. molSimplify/Scripts/nn_prep.py +561 -0
  333. molSimplify/Scripts/oct_check_mols.py +782 -0
  334. molSimplify/Scripts/periodic_QE.py +97 -0
  335. molSimplify/Scripts/postmold.py +304 -0
  336. molSimplify/Scripts/postmwfn.py +709 -0
  337. molSimplify/Scripts/postparse.py +488 -0
  338. molSimplify/Scripts/postproc.py +139 -0
  339. molSimplify/Scripts/qcgen.py +1450 -0
  340. molSimplify/Scripts/rmsd.py +489 -0
  341. molSimplify/Scripts/rungen.py +670 -0
  342. molSimplify/Scripts/structgen.py +3040 -0
  343. molSimplify/Scripts/tf_nn_prep.py +894 -0
  344. molSimplify/Scripts/tsgen.py +295 -0
  345. molSimplify/Scripts/uq_calibration.py +69 -0
  346. molSimplify/__init__.py +0 -0
  347. molSimplify/__main__.py +197 -0
  348. molSimplify/icons/chemdb.png +0 -0
  349. molSimplify/icons/hjklogo.png +0 -0
  350. molSimplify/icons/icon.png +0 -0
  351. molSimplify/icons/logo.png +0 -0
  352. molSimplify/icons/logo_old.png +0 -0
  353. molSimplify/icons/petachem.png +0 -0
  354. molSimplify/icons/petachem2.png +0 -0
  355. molSimplify/icons/petachem_full.png +0 -0
  356. molSimplify/icons/pythonlogo.png +0 -0
  357. molSimplify/icons/sge copy.png +0 -0
  358. molSimplify/icons/sge.png +0 -0
  359. molSimplify/icons/slurm.png +0 -0
  360. molSimplify/icons/wft1.png +0 -0
  361. molSimplify/icons/wft2.png +0 -0
  362. molSimplify/icons/wft3.png +0 -0
  363. molSimplify/ml/__init__.py +0 -0
  364. molSimplify/ml/kernels.py +36 -0
  365. molSimplify/ml/layers.py +29 -0
  366. molSimplify/molscontrol/__init__.py +14 -0
  367. molSimplify/molscontrol/_version.py +521 -0
  368. molSimplify/molscontrol/clf_tools.py +144 -0
  369. molSimplify/molscontrol/data/README.md +21 -0
  370. molSimplify/molscontrol/data/look_and_say.dat +15 -0
  371. molSimplify/molscontrol/dynamic_classifier.py +514 -0
  372. molSimplify/molscontrol/io_tools.py +363 -0
  373. molSimplify/molscontrol/molscontrol.py +49 -0
  374. molSimplify/molscontrol/terachem/jobscript_control.sh +31 -0
  375. molSimplify/molscontrol/terachem/terachem_input +22 -0
  376. molSimplify/python_krr/X_train_TS.csv +535 -0
  377. molSimplify/python_krr/__init__.py +0 -0
  378. molSimplify/python_krr/hat2_X_mean_std.csv +3 -0
  379. molSimplify/python_krr/hat2_feature_names.csv +1 -0
  380. molSimplify/python_krr/hat2_y_mean_std.csv +2 -0
  381. molSimplify/python_krr/hat_X_mean_std.csv +6 -0
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  383. molSimplify/python_krr/hat_krr_X_train.csv +5205 -0
  384. molSimplify/python_krr/hat_krr_dual_coef.csv +1 -0
  385. molSimplify/python_krr/hat_y_mean_std.csv +2 -0
  386. molSimplify/python_krr/sklearn_models.py +34 -0
  387. molSimplify/python_krr/y_train_TS.csv +535 -0
  388. molSimplify/python_nn/ANN.py +198 -0
  389. molSimplify/python_nn/__init__.py +0 -0
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  391. molSimplify/python_nn/dictionary_toolbox.py +49 -0
  392. molSimplify/python_nn/ensemble_test.py +309 -0
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  394. molSimplify/python_nn/hs_scale.csv +26 -0
  395. molSimplify/python_nn/ls_center.csv +26 -0
  396. molSimplify/python_nn/ls_scale.csv +26 -0
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  398. molSimplify/python_nn/ms_hs_b2.csv +50 -0
  399. molSimplify/python_nn/ms_hs_b3.csv +1 -0
  400. molSimplify/python_nn/ms_hs_w1.csv +50 -0
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  402. molSimplify/python_nn/ms_hs_w3.csv +1 -0
  403. molSimplify/python_nn/ms_ls_b1.csv +50 -0
  404. molSimplify/python_nn/ms_ls_b2.csv +50 -0
  405. molSimplify/python_nn/ms_ls_b3.csv +1 -0
  406. molSimplify/python_nn/ms_ls_w1.csv +50 -0
  407. molSimplify/python_nn/ms_ls_w2.csv +50 -0
  408. molSimplify/python_nn/ms_ls_w3.csv +1 -0
  409. molSimplify/python_nn/ms_slope_b1.csv +50 -0
  410. molSimplify/python_nn/ms_slope_b2.csv +50 -0
  411. molSimplify/python_nn/ms_slope_b3.csv +1 -0
  412. molSimplify/python_nn/ms_slope_w1.csv +50 -0
  413. molSimplify/python_nn/ms_slope_w2.csv +50 -0
  414. molSimplify/python_nn/ms_slope_w3.csv +1 -0
  415. molSimplify/python_nn/ms_split_b1.csv +50 -0
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  417. molSimplify/python_nn/ms_split_b3.csv +1 -0
  418. molSimplify/python_nn/ms_split_w1.csv +50 -0
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  420. molSimplify/python_nn/ms_split_w3.csv +1 -0
  421. molSimplify/python_nn/slope_center.csv +25 -0
  422. molSimplify/python_nn/slope_scale.csv +25 -0
  423. molSimplify/python_nn/split_center.csv +26 -0
  424. molSimplify/python_nn/split_scale.csv +26 -0
  425. molSimplify/python_nn/tf_ANN.py +762 -0
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  427. molSimplify/tf_nn/__init__.py +0 -0
  428. molSimplify/tf_nn/geo_static_clf/geo_static_clf_model.h5 +0 -0
  429. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_name.csv +1591 -0
  430. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_x.csv +2790 -0
  431. molSimplify/tf_nn/geo_static_clf/geo_static_clf_train_y.csv +2790 -0
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  434. molSimplify/tf_nn/geos/hs_ii_bl_y.csv +1577 -0
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  436. molSimplify/tf_nn/geos/hs_ii_model.json +1 -0
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  445. molSimplify/tf_nn/geos/ls_ii_model.h5 +0 -0
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  449. molSimplify/tf_nn/geos/ls_iii_bl_y.csv +1364 -0
  450. molSimplify/tf_nn/geos/ls_iii_model.h5 +0 -0
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  454. molSimplify/tf_nn/homolumo/gap_model.json +1 -0
  455. molSimplify/tf_nn/homolumo/gap_test_names.csv +175 -0
  456. molSimplify/tf_nn/homolumo/gap_test_x.csv +176 -0
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  463. molSimplify/tf_nn/homolumo/homo_model.json +126 -0
  464. molSimplify/tf_nn/homolumo/homo_test_names.csv +175 -0
  465. molSimplify/tf_nn/homolumo/homo_test_x.csv +176 -0
  466. molSimplify/tf_nn/homolumo/homo_test_y.csv +176 -0
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  468. molSimplify/tf_nn/homolumo/homo_train_x.csv +700 -0
  469. molSimplify/tf_nn/homolumo/homo_train_y.csv +700 -0
  470. molSimplify/tf_nn/homolumo/homo_vars.csv +153 -0
  471. molSimplify/tf_nn/oxoandhomo/homo_empty_info.json +7 -0
  472. molSimplify/tf_nn/oxoandhomo/homo_empty_model.h5 +0 -0
  473. molSimplify/tf_nn/oxoandhomo/homo_empty_model.json +1 -0
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  475. molSimplify/tf_nn/oxoandhomo/homo_empty_test_x.csv +144 -0
  476. molSimplify/tf_nn/oxoandhomo/homo_empty_test_y.csv +144 -0
  477. molSimplify/tf_nn/oxoandhomo/homo_empty_train_names.csv +513 -0
  478. molSimplify/tf_nn/oxoandhomo/homo_empty_train_x.csv +514 -0
  479. molSimplify/tf_nn/oxoandhomo/homo_empty_train_y.csv +514 -0
  480. molSimplify/tf_nn/oxoandhomo/homo_empty_val_names.csv +143 -0
  481. molSimplify/tf_nn/oxoandhomo/homo_empty_val_x.csv +58 -0
  482. molSimplify/tf_nn/oxoandhomo/homo_empty_val_y.csv +58 -0
  483. molSimplify/tf_nn/oxoandhomo/homo_empty_vars.csv +155 -0
  484. molSimplify/tf_nn/oxoandhomo/oxo20_info.json +7 -0
  485. molSimplify/tf_nn/oxoandhomo/oxo20_model.h5 +0 -0
  486. molSimplify/tf_nn/oxoandhomo/oxo20_model.json +1 -0
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  488. molSimplify/tf_nn/oxoandhomo/oxo20_test_x.csv +144 -0
  489. molSimplify/tf_nn/oxoandhomo/oxo20_test_y.csv +144 -0
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  492. molSimplify/tf_nn/oxoandhomo/oxo20_train_y.csv +514 -0
  493. molSimplify/tf_nn/oxoandhomo/oxo20_val_names.csv +143 -0
  494. molSimplify/tf_nn/oxoandhomo/oxo20_val_x.csv +58 -0
  495. molSimplify/tf_nn/oxoandhomo/oxo20_val_y.csv +58 -0
  496. molSimplify/tf_nn/oxoandhomo/oxo20_vars.csv +154 -0
  497. molSimplify/tf_nn/oxocatalysis/hat_model.h5 +0 -0
  498. molSimplify/tf_nn/oxocatalysis/hat_model.json +1 -0
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  500. molSimplify/tf_nn/oxocatalysis/hat_test_x.csv +420 -0
  501. molSimplify/tf_nn/oxocatalysis/hat_test_y.csv +420 -0
  502. molSimplify/tf_nn/oxocatalysis/hat_train_names.csv +1507 -0
  503. molSimplify/tf_nn/oxocatalysis/hat_train_x.csv +1508 -0
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  506. molSimplify/tf_nn/oxocatalysis/hat_val_y.csv +169 -0
  507. molSimplify/tf_nn/oxocatalysis/hat_vars.csv +162 -0
  508. molSimplify/tf_nn/oxocatalysis/oxo_model.h5 +0 -0
  509. molSimplify/tf_nn/oxocatalysis/oxo_model.json +1 -0
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  511. molSimplify/tf_nn/oxocatalysis/oxo_test_x.csv +528 -0
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  514. molSimplify/tf_nn/oxocatalysis/oxo_train_x.csv +1898 -0
  515. molSimplify/tf_nn/oxocatalysis/oxo_train_y.csv +1898 -0
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  519. molSimplify/tf_nn/rescaling_data/gap_mean_x.csv +153 -0
  520. molSimplify/tf_nn/rescaling_data/gap_mean_y.csv +1 -0
  521. molSimplify/tf_nn/rescaling_data/gap_var_x.csv +153 -0
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  523. molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_x.csv +154 -0
  524. molSimplify/tf_nn/rescaling_data/geo_static_clf_mean_y.csv +1 -0
  525. molSimplify/tf_nn/rescaling_data/geo_static_clf_var_x.csv +154 -0
  526. molSimplify/tf_nn/rescaling_data/geo_static_clf_var_y.csv +1 -0
  527. molSimplify/tf_nn/rescaling_data/hat_mean_x.csv +162 -0
  528. molSimplify/tf_nn/rescaling_data/hat_mean_y.csv +1 -0
  529. molSimplify/tf_nn/rescaling_data/hat_var_x.csv +162 -0
  530. molSimplify/tf_nn/rescaling_data/hat_var_y.csv +1 -0
  531. molSimplify/tf_nn/rescaling_data/homo_empty_mean_x.csv +155 -0
  532. molSimplify/tf_nn/rescaling_data/homo_empty_mean_y.csv +1 -0
  533. molSimplify/tf_nn/rescaling_data/homo_empty_var_x.csv +155 -0
  534. molSimplify/tf_nn/rescaling_data/homo_empty_var_y.csv +1 -0
  535. molSimplify/tf_nn/rescaling_data/homo_mean_x.csv +153 -0
  536. molSimplify/tf_nn/rescaling_data/homo_mean_y.csv +1 -0
  537. molSimplify/tf_nn/rescaling_data/homo_var_x.csv +153 -0
  538. molSimplify/tf_nn/rescaling_data/homo_var_y.csv +1 -0
  539. molSimplify/tf_nn/rescaling_data/hs_ii_mean_x.csv +154 -0
  540. molSimplify/tf_nn/rescaling_data/hs_ii_mean_y.csv +3 -0
  541. molSimplify/tf_nn/rescaling_data/hs_ii_var_x.csv +154 -0
  542. molSimplify/tf_nn/rescaling_data/hs_ii_var_y.csv +3 -0
  543. molSimplify/tf_nn/rescaling_data/hs_iii_mean_x.csv +154 -0
  544. molSimplify/tf_nn/rescaling_data/hs_iii_mean_y.csv +3 -0
  545. molSimplify/tf_nn/rescaling_data/hs_iii_var_x.csv +154 -0
  546. molSimplify/tf_nn/rescaling_data/hs_iii_var_y.csv +3 -0
  547. molSimplify/tf_nn/rescaling_data/ls_ii_mean_x.csv +154 -0
  548. molSimplify/tf_nn/rescaling_data/ls_ii_mean_y.csv +3 -0
  549. molSimplify/tf_nn/rescaling_data/ls_ii_var_x.csv +154 -0
  550. molSimplify/tf_nn/rescaling_data/ls_ii_var_y.csv +3 -0
  551. molSimplify/tf_nn/rescaling_data/ls_iii_mean_x.csv +154 -0
  552. molSimplify/tf_nn/rescaling_data/ls_iii_mean_y.csv +3 -0
  553. molSimplify/tf_nn/rescaling_data/ls_iii_var_x.csv +154 -0
  554. molSimplify/tf_nn/rescaling_data/ls_iii_var_y.csv +3 -0
  555. molSimplify/tf_nn/rescaling_data/oxo20_mean_x.csv +154 -0
  556. molSimplify/tf_nn/rescaling_data/oxo20_mean_y.csv +1 -0
  557. molSimplify/tf_nn/rescaling_data/oxo20_var_x.csv +154 -0
  558. molSimplify/tf_nn/rescaling_data/oxo20_var_y.csv +1 -0
  559. molSimplify/tf_nn/rescaling_data/oxo_mean_x.csv +162 -0
  560. molSimplify/tf_nn/rescaling_data/oxo_mean_y.csv +1 -0
  561. molSimplify/tf_nn/rescaling_data/oxo_var_x.csv +162 -0
  562. molSimplify/tf_nn/rescaling_data/oxo_var_y.csv +1 -0
  563. molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_x.csv +154 -0
  564. molSimplify/tf_nn/rescaling_data/sc_static_clf_mean_y.csv +1 -0
  565. molSimplify/tf_nn/rescaling_data/sc_static_clf_var_x.csv +154 -0
  566. molSimplify/tf_nn/rescaling_data/sc_static_clf_var_y.csv +1 -0
  567. molSimplify/tf_nn/rescaling_data/split_mean_x.csv +155 -0
  568. molSimplify/tf_nn/rescaling_data/split_mean_y.csv +1 -0
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  573. molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_x.csv +1592 -0
  574. molSimplify/tf_nn/sc_static_clf/sc_static_clf_train_y.csv +1592 -0
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  576. molSimplify/tf_nn/split/split_model.h5 +0 -0
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  580. molSimplify/tf_nn/split/split_y.csv +1902 -0
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  582. molSimplify/utils/__init__.py +0 -0
  583. molSimplify/utils/decorators.py +16 -0
  584. molSimplify/utils/metaclasses.py +12 -0
  585. molSimplify/utils/tensorflow.py +23 -0
  586. molSimplify/utils/timer.py +16 -0
  587. molSimplify-1.7.4.dist-info/LICENSE +674 -0
  588. molSimplify-1.7.4.dist-info/METADATA +821 -0
  589. molSimplify-1.7.4.dist-info/RECORD +651 -0
  590. molSimplify-1.7.4.dist-info/WHEEL +5 -0
  591. molSimplify-1.7.4.dist-info/entry_points.txt +3 -0
  592. molSimplify-1.7.4.dist-info/top_level.txt +4 -0
  593. tests/generateTests.py +122 -0
  594. tests/helperFuncs.py +658 -0
  595. tests/informatics/test_MOF_descriptors.py +128 -0
  596. tests/informatics/test_active_learning.py +113 -0
  597. tests/informatics/test_coulomb_analyze.py +24 -0
  598. tests/informatics/test_graph_racs.py +193 -0
  599. tests/ml/test_kernels.py +20 -0
  600. tests/ml/test_layers.py +47 -0
  601. tests/runtest.py +10 -0
  602. tests/test_Mol2D.py +128 -0
  603. tests/test_basic_imports.py +62 -0
  604. tests/test_bidentate.py +25 -0
  605. tests/test_cli.py +20 -0
  606. tests/test_distgeom.py +106 -0
  607. tests/test_example_1.py +29 -0
  608. tests/test_example_3.py +31 -0
  609. tests/test_example_5.py +43 -0
  610. tests/test_example_7.py +28 -0
  611. tests/test_example_8.py +15 -0
  612. tests/test_example_tbp.py +15 -0
  613. tests/test_ff_xtb.py +111 -0
  614. tests/test_geocheck_oct.py +26 -0
  615. tests/test_geocheck_one_empty.py +15 -0
  616. tests/test_geometry.py +44 -0
  617. tests/test_inparse.py +76 -0
  618. tests/test_io.py +84 -0
  619. tests/test_jobgen.py +84 -0
  620. tests/test_joption_pythonic.py +27 -0
  621. tests/test_ligand_assign.py +58 -0
  622. tests/test_ligand_assign_consistent.py +60 -0
  623. tests/test_ligand_class.py +26 -0
  624. tests/test_ligand_from_mol_file.py +35 -0
  625. tests/test_ligands.py +86 -0
  626. tests/test_mol3D.py +337 -0
  627. tests/test_molcas_caspt2.py +15 -0
  628. tests/test_molcas_casscf.py +15 -0
  629. tests/test_old_ANNs.py +68 -0
  630. tests/test_orca_ccsdt.py +15 -0
  631. tests/test_orca_dft.py +15 -0
  632. tests/test_qcgen.py +50 -0
  633. tests/test_racs.py +124 -0
  634. tests/test_rmsd.py +68 -0
  635. tests/test_structgen_functions.py +198 -0
  636. tests/test_tetrahedral.py +29 -0
  637. tests/test_tutorial_10_part_one.py +16 -0
  638. tests/test_tutorial_10_part_two.py +15 -0
  639. tests/test_tutorial_2.py +11 -0
  640. tests/test_tutorial_3.py +15 -0
  641. tests/test_tutorial_4.py +57 -0
  642. tests/test_tutorial_6.py +10 -0
  643. tests/test_tutorial_8.py +29 -0
  644. tests/test_tutorial_9_part_one.py +15 -0
  645. tests/test_tutorial_9_part_two.py +15 -0
  646. tests/test_tutorial_qm9_part_one.py +6 -0
  647. tests/testresources/refs/racs/generate_references.py +85 -0
  648. workflows/NandyJACSAu2022/bridge_functionalizer.py +253 -0
  649. workflows/NandyJACSAu2022/frag_functionalizer.py +242 -0
  650. workflows/NandyJACSAu2022/fragment_classes.py +586 -0
  651. workflows/NandyJACSAu2022/macrocycle_synthesis.py +179 -0
molSimplify/python_nn/train_data.csv ADDED
@@ -0,0 +1,1211 @@
1
+ cr(2)_ax_h2o_eq_ox05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
2
+ mn(2)_ax_nh3_eq_cn00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
3
+ co(3)_ax_phen_eq_phen15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
4
+ mn(3)_ax_phen_eq_phen20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
5
+ cr(2)_ax_nh3_eq_tbuc30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,-1.0552531223,-0.9583680901,0.3487077538
6
+ ni(2)_ax_nh3_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
7
+ ni(2)_ax_tbuc_eq_tbuc05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
8
+ mn(2)_ax_cn_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
9
+ mn(2)_ax_co_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
10
+ fe(3)_ax_cn_eq_h2o30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
11
+ fe(3)_ax_h2o_eq_porphyrin30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
12
+ fe(3)_ax_bipy_eq_bipy20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
13
+ fe(3)_ax_ncs_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
14
+ cr(2)_ax_ncs_eq_pisc05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
15
+ cr(3)_ax_scn_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
16
+ fe(2)_ax_pisc_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
17
+ co(2)_ax_ncs_eq_ncs30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
18
+ fe(3)_ax_cn_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
19
+ mn(2)_ax_acac_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
20
+ fe(2)_ax_ncs_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
21
+ mn(2)_ax_bipy_eq_bipy30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
22
+ mn(2)_ax_h2o_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
23
+ co(3)_ax_nh3_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
24
+ mn(2)_ax_nh3_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
25
+ mn(3)_ax_co_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
26
+ fe(3)_ax_ncs_eq_ncs25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
27
+ fe(3)_ax_scn_eq_nh320,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
28
+ co(3)_ax_co_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
29
+ cr(2)_ax_acac_eq_acac15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
30
+ fe(3)_ax_h2o_eq_h2o00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
31
+ co(2)_ax_tbuc_eq_tbuc25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
32
+ cr(3)_ax_ncs_eq_ncs10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
33
+ co(2)_ax_ncs_eq_ncs10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
34
+ fe(2)_ax_co_eq_co10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
35
+ mn(2)_ax_ox_eq_ox20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
36
+ ni(2)_ax_nh3_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
37
+ ni(2)_ax_cn_eq_cn25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
38
+ mn(3)_ax_en_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
39
+ cr(3)_ax_acac_eq_acac05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
40
+ cr(2)_ax_ncs_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
41
+ mn(3)_ax_pisc_eq_pisc20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
42
+ fe(2)_ax_cl_eq_pisc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
43
+ cr(2)_ax_nh3_eq_porphyrin20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
44
+ ni(2)_ax_cn_eq_acac25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
45
+ cr(2)_ax_nh3_eq_porphyrin05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
46
+ fe(3)_ax_h2o_eq_porphyrin10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
47
+ cr(2)_ax_h2o_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
48
+ fe(2)_ax_ncs_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
49
+ mn(3)_ax_pisc_eq_h2o25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
50
+ fe(2)_ax_ncs_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
51
+ mn(2)_ax_nh3_eq_cn05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
52
+ ni(2)_ax_ncs_eq_ncs00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
53
+ fe(3)_ax_ncs_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
54
+ ni(2)_ax_acac_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
55
+ fe(3)_ax_ox_eq_ox25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
56
+ mn(2)_ax_c2h3ns_eq_c2h3ns15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
57
+ fe(3)_ax_scn_eq_nh310,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
58
+ fe(2)_ax_ncs_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
59
+ mn(2)_ax_bipy_eq_bipy05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
60
+ cr(2)_ax_nh3_eq_cn15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
61
+ mn(3)_ax_co_eq_h2o10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
62
+ fe(3)_ax_phen_eq_phen20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
63
+ cr(2)_ax_ncs_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
64
+ mn(3)_ax_cl_eq_ncs30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
65
+ fe(2)_ax_ncs_eq_h2o20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
66
+ fe(3)_ax_co_eq_co30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
67
+ cr(3)_ax_cn_eq_cn00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
68
+ co(3)_ax_nh3_eq_nh300,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
69
+ fe(2)_ax_co_eq_tbuc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
70
+ cr(3)_ax_scn_eq_scn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.645637261,-0.9345143849,0.0994862738,0.19760132,0.4500671755,0.0172160189
71
+ co(2)_ax_h2o_eq_en05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
72
+ co(3)_ax_phen_eq_phen10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
73
+ co(2)_ax_bipy_eq_bipy25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
74
+ ni(2)_ax_acac_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
75
+ fe(3)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
76
+ co(2)_ax_pisc_eq_cl25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
77
+ ni(2)_ax_pisc_eq_pisc00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
78
+ ni(2)_ax_c2h3ns_eq_c2h3ns15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
79
+ mn(2)_ax_nh3_eq_cn30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
80
+ fe(2)_ax_h2o_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
81
+ co(3)_ax_bipy_eq_bipy10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
82
+ cr(2)_ax_h2o_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
83
+ cr(2)_ax_h2o_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
84
+ fe(2)_ax_cl_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
85
+ fe(3)_ax_cn_eq_porphyrin25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
86
+ mn(3)_ax_nh3_eq_cn30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
87
+ mn(3)_ax_phen_eq_phen25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
88
+ cr(3)_ax_acac_eq_acac00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
89
+ co(2)_ax_h2o_eq_h2o10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
90
+ co(3)_ax_phen_eq_phen30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
91
+ cr(2)_ax_ncs_eq_h2o15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
92
+ co(3)_ax_co_eq_acac10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
93
+ mn(3)_ax_acac_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
94
+ fe(2)_ax_phen_eq_phen30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
95
+ fe(2)_ax_pisc_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
96
+ mn(2)_ax_h2o_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
97
+ mn(2)_ax_pisc_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
98
+ mn(3)_ax_nh3_eq_cn15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
99
+ co(3)_ax_bipy_eq_bipy05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
100
+ mn(2)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
101
+ fe(2)_ax_phen_eq_phen05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
102
+ co(3)_ax_en_eq_en30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
103
+ cr(2)_ax_cl_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
104
+ ni(2)_ax_cn_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
105
+ fe(2)_ax_co_eq_co15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
106
+ cr(2)_ax_h2o_eq_bipy25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
107
+ ni(2)_ax_co_eq_acac25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
108
+ mn(3)_ax_nh3_eq_cn00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
109
+ mn(3)_ax_ox_eq_ox25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
110
+ co(3)_ax_en_eq_en15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
111
+ co(2)_ax_h2o_eq_h2o25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
112
+ cr(3)_ax_ncs_eq_ncs30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
113
+ cr(2)_ax_co_eq_co25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
114
+ fe(2)_ax_ncs_eq_h2o10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
115
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116
+ co(2)_ax_co_eq_co20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
117
+ mn(2)_ax_bipy_eq_bipy25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
118
+ fe(2)_ax_cn_eq_cn10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
119
+ cr(3)_ax_bipy_eq_bipy05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
120
+ co(3)_ax_nh3_eq_co20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
121
+ mn(3)_ax_cl_eq_ncs20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
122
+ mn(3)_ax_cl_eq_ncs05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
123
+ mn(2)_ax_h2o_eq_bipy15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
124
+ cr(3)_ax_c2h3ns_eq_c2h3ns25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
125
+ mn(3)_ax_bipy_eq_bipy30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
126
+ cr(3)_ax_en_eq_en15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
127
+ cr(3)_ax_pisc_eq_ox05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
128
+ cr(3)_ax_ncs_eq_ncs20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
129
+ cr(3)_ax_scn_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
130
+ mn(3)_ax_co_eq_h2o20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
131
+ co(3)_ax_bipy_eq_bipy15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
132
+ mn(3)_ax_pisc_eq_pisc10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
133
+ co(3)_ax_co_eq_acac30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
134
+ fe(2)_ax_ncs_eq_pisc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
135
+ co(2)_ax_pisc_eq_cl15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
136
+ mn(2)_ax_h2o_eq_h2o05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
137
+ mn(2)_ax_cn_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
138
+ co(2)_ax_phen_eq_phen15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
139
+ co(2)_ax_h2o_eq_phen30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
140
+ cr(3)_ax_cn_eq_cn15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
141
+ cr(2)_ax_nh3_eq_nh300,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
142
+ fe(2)_ax_cl_eq_pisc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
143
+ ni(2)_ax_h2o_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
144
+ fe(3)_ax_ox_eq_ox20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
145
+ fe(3)_ax_cl_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
146
+ cr(3)_ax_acac_eq_acac20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
147
+ cr(3)_ax_cl_eq_ncs20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
148
+ fe(2)_ax_nh3_eq_nh330,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
149
+ cr(3)_ax_cl_eq_ox30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
150
+ co(3)_ax_h2o_eq_h2o30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
151
+ mn(2)_ax_h2o_eq_bipy25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
152
+ fe(3)_ax_phen_eq_phen10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
153
+ cr(2)_ax_pisc_eq_pisc10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
154
+ fe(3)_ax_cn_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
155
+ ni(2)_ax_co_eq_co15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
156
+ mn(3)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
157
+ co(2)_ax_phen_eq_phen20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
158
+ fe(3)_ax_pisc_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
159
+ cr(3)_ax_ncs_eq_ncs00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
160
+ co(3)_ax_pisc_eq_tbuc00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
161
+ cr(3)_ax_co_eq_co05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
162
+ mn(3)_ax_co_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
163
+ co(3)_ax_tbuc_eq_tbuc25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
164
+ fe(3)_ax_co_eq_bipy15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
165
+ cr(2)_ax_cn_eq_nh330,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
166
+ mn(2)_ax_nh3_eq_ncs10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
167
+ co(3)_ax_tbuc_eq_tbuc20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
168
+ fe(2)_ax_pisc_eq_ox15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
169
+ fe(3)_ax_cl_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
170
+ fe(2)_ax_nh3_eq_nh320,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
171
+ cr(3)_ax_h2o_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
172
+ cr(3)_ax_pisc_eq_ox20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
173
+ mn(2)_ax_acac_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
174
+ cr(2)_ax_tbuc_eq_tbuc20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
175
+ mn(2)_ax_en_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
176
+ co(2)_ax_phen_eq_phen25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
177
+ cr(2)_ax_pisc_eq_pisc25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
178
+ cr(3)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
179
+ co(3)_ax_ncs_eq_ncs30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
180
+ co(3)_ax_tbuc_eq_tbuc10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
181
+ co(3)_ax_tbuc_eq_tbuc30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
182
+ mn(2)_ax_nh3_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
183
+ ni(2)_ax_ncs_eq_ncs10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
184
+ mn(3)_ax_co_eq_h2o05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
185
+ fe(2)_ax_cl_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
186
+ co(2)_ax_en_eq_en30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
187
+ cr(3)_ax_pisc_eq_tbuc25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
188
+ ni(2)_ax_nh3_eq_bipy30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
189
+ fe(2)_ax_co_eq_co05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
190
+ cr(2)_ax_phen_eq_phen10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
191
+ cr(2)_ax_ox_eq_ox30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
192
+ cr(3)_ax_scn_eq_scn00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.645637261,-0.9345143849,0.0994862738,0.19760132,0.4500671755,0.0172160189
193
+ cr(2)_ax_scn_eq_phen05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
194
+ mn(2)_ax_h2o_eq_bipy05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
195
+ co(2)_ax_acac_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
196
+ cr(3)_ax_nh3_eq_en05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
197
+ mn(3)_ax_cl_eq_phen30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,1.2080363282
198
+ co(2)_ax_h2o_eq_en00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
199
+ co(2)_ax_pisc_eq_en10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
200
+ fe(2)_ax_ncs_eq_h2o25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
201
+ mn(2)_ax_en_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
202
+ co(2)_ax_h2o_eq_nh305,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
203
+ fe(3)_ax_ncs_eq_ox05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
204
+ fe(2)_ax_h2o_eq_h2o25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
205
+ co(3)_ax_acac_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
206
+ ni(2)_ax_nh3_eq_acac25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
207
+ mn(2)_ax_cn_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
208
+ cr(2)_ax_nh3_eq_cn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
209
+ co(3)_ax_ncs_eq_ncs15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
210
+ mn(3)_ax_co_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
211
+ fe(3)_ax_cl_eq_cl25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
212
+ fe(3)_ax_h2o_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
213
+ cr(2)_ax_pisc_eq_ncs05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
214
+ ni(2)_ax_nh3_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
215
+ fe(2)_ax_en_eq_en00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
216
+ fe(3)_ax_cl_eq_cl05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
217
+ cr(2)_ax_h2o_eq_bipy10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
218
+ fe(2)_ax_ncs_eq_h2o30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
219
+ ni(2)_ax_bipy_eq_bipy15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
220
+ fe(3)_ax_ox_eq_ox00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
221
+ ni(2)_ax_nh3_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
222
+ fe(2)_ax_co_eq_tbuc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
223
+ cr(2)_ax_en_eq_en00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
224
+ co(3)_ax_nh3_eq_co30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
225
+ mn(3)_ax_co_eq_co25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
226
+ co(2)_ax_acac_eq_acac25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
227
+ co(3)_ax_co_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
228
+ co(3)_ax_nh3_eq_nh330,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
229
+ cr(2)_ax_acac_eq_acac25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
230
+ cr(2)_ax_bipy_eq_bipy25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
231
+ mn(2)_ax_nh3_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
232
+ mn(3)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
233
+ fe(3)_ax_ncs_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
234
+ mn(2)_ax_h2o_eq_h2o00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
235
+ fe(2)_ax_cn_eq_cn25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
236
+ cr(3)_ax_co_eq_co15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
237
+ co(3)_ax_c2h3ns_eq_c2h3ns20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
238
+ fe(2)_ax_co_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
239
+ co(2)_ax_nh3_eq_nh320,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
240
+ ni(2)_ax_h2o_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
241
+ fe(2)_ax_h2o_eq_scn00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
242
+ cr(3)_ax_co_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
243
+ cr(2)_ax_acac_eq_acac05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
244
+ mn(2)_ax_nh3_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
245
+ cr(3)_ax_cl_eq_ncs25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
246
+ mn(3)_ax_pisc_eq_h2o05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
247
+ cr(2)_ax_tbuc_eq_tbuc25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
248
+ cr(2)_ax_en_eq_en25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
249
+ fe(3)_ax_phen_eq_phen30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
250
+ mn(3)_ax_nh3_eq_phen10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
251
+ fe(3)_ax_ncs_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
252
+ fe(2)_ax_ox_eq_ox05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
253
+ fe(2)_ax_cn_eq_acac30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
254
+ fe(3)_ax_en_eq_en00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
255
+ fe(2)_ax_tbuc_eq_tbuc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
256
+ fe(3)_ax_co_eq_bipy20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
257
+ mn(3)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
258
+ fe(3)_ax_cl_eq_ncs25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
259
+ co(2)_ax_acac_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
260
+ co(2)_ax_h2o_eq_phen15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
261
+ ni(2)_ax_cn_eq_cn30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
262
+ cr(3)_ax_ox_eq_ox20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
263
+ ni(2)_ax_nh3_eq_bipy25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
264
+ co(3)_ax_nh3_eq_acac10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
265
+ mn(3)_ax_co_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
266
+ co(2)_ax_tbuc_eq_tbuc05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
267
+ fe(3)_ax_cl_eq_acac30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
268
+ mn(2)_ax_ox_eq_ox05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
269
+ mn(2)_ax_en_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
270
+ co(2)_ax_en_eq_en10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
271
+ cr(2)_ax_nh3_eq_cn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
272
+ mn(3)_ax_cl_eq_phen15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,1.2080363282
273
+ mn(2)_ax_co_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
274
+ cr(2)_ax_ncs_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
275
+ ni(2)_ax_acac_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
276
+ mn(2)_ax_nh3_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
277
+ mn(3)_ax_pisc_eq_h2o00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
278
+ ni(2)_ax_acac_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
279
+ mn(2)_ax_cn_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
280
+ co(2)_ax_h2o_eq_phen00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
281
+ cr(2)_ax_tbuc_eq_tbuc30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
282
+ cr(3)_ax_cn_eq_cn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
283
+ cr(3)_ax_bipy_eq_bipy25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
284
+ fe(2)_ax_pisc_eq_cl25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
285
+ mn(3)_ax_nh3_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
286
+ cr(2)_ax_h2o_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
287
+ cr(3)_ax_cl_eq_ox05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
288
+ ni(2)_ax_tbuc_eq_tbuc15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
289
+ ni(2)_ax_tbuc_eq_tbuc20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
290
+ cr(3)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
291
+ co(3)_ax_pisc_eq_pisc10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
292
+ ni(2)_ax_tbuc_eq_tbuc00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
293
+ fe(3)_ax_h2o_eq_pisc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
294
+ fe(3)_ax_phen_eq_phen00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
295
+ cr(2)_ax_cn_eq_co30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
296
+ ni(2)_ax_ncs_eq_ncs20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
297
+ cr(2)_ax_nh3_eq_nh325,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
298
+ co(3)_ax_pisc_eq_pisc05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
299
+ cr(3)_ax_pisc_eq_ox30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
300
+ cr(2)_ax_cn_eq_co15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
301
+ fe(2)_ax_h2o_eq_h2o15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
302
+ cr(2)_ax_h2o_eq_cn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
303
+ mn(2)_ax_ncs_eq_ncs00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
304
+ mn(3)_ax_cn_eq_cn20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
305
+ cr(3)_ax_pisc_eq_tbuc10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
306
+ cr(2)_ax_cn_eq_co25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
307
+ mn(2)_ax_h2o_eq_h2o30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
308
+ co(3)_ax_cn_eq_cn10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
309
+ mn(2)_ax_co_eq_co10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
310
+ mn(2)_ax_phen_eq_phen10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
311
+ fe(3)_ax_co_eq_bipy00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
312
+ fe(3)_ax_nh3_eq_nh305,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
313
+ co(2)_ax_cn_eq_acac25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
314
+ fe(3)_ax_tbuc_eq_tbuc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
315
+ cr(3)_ax_ox_eq_ox05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
316
+ ni(2)_ax_en_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
317
+ fe(2)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
318
+ mn(3)_ax_pisc_eq_h2o10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
319
+ co(3)_ax_co_eq_co25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
320
+ mn(3)_ax_cn_eq_cn10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
321
+ fe(3)_ax_co_eq_co05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
322
+ fe(2)_ax_cl_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
323
+ mn(3)_ax_acac_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
324
+ fe(2)_ax_cn_eq_acac25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
325
+ ni(2)_ax_co_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
326
+ fe(2)_ax_h2o_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
327
+ cr(2)_ax_pisc_eq_pisc30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
328
+ fe(2)_ax_h2o_eq_scn05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
329
+ mn(3)_ax_nh3_eq_phen25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
330
+ cr(2)_ax_acac_eq_acac00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
331
+ fe(3)_ax_ncs_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
332
+ ni(2)_ax_ncs_eq_ncs25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
333
+ fe(3)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
334
+ ni(2)_ax_nh3_eq_nh320,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
335
+ cr(2)_ax_pisc_eq_ncs30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
336
+ fe(2)_ax_ncs_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
337
+ cr(3)_ax_cl_eq_cl10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
338
+ cr(3)_ax_co_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
339
+ ni(2)_ax_pisc_eq_pisc25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
340
+ cr(3)_ax_bipy_eq_bipy15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
341
+ cr(3)_ax_co_eq_co00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
342
+ mn(2)_ax_phen_eq_phen20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
343
+ co(2)_ax_pisc_eq_cl10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
344
+ fe(2)_ax_pisc_eq_ox30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
345
+ cr(2)_ax_co_eq_en30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
346
+ fe(2)_ax_cn_eq_acac15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
347
+ ni(2)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
348
+ mn(3)_ax_pisc_eq_h2o20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
349
+ cr(2)_ax_cl_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
350
+ cr(2)_ax_co_eq_co20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
351
+ co(2)_ax_co_eq_co25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
352
+ fe(2)_ax_tbuc_eq_tbuc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
353
+ co(2)_ax_h2o_eq_cn05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
354
+ co(3)_ax_c2h3ns_eq_c2h3ns15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
355
+ ni(2)_ax_nh3_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
356
+ cr(3)_ax_nh3_eq_en15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
357
+ mn(2)_ax_co_eq_ncs00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
358
+ fe(2)_ax_pisc_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
359
+ fe(3)_ax_cn_eq_cn05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
360
+ cr(3)_ax_cl_eq_ox00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
361
+ mn(2)_ax_h2o_eq_h2o20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
362
+ fe(3)_ax_en_eq_en05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
363
+ mn(2)_ax_h2o_eq_bipy30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
364
+ cr(2)_ax_pisc_eq_pisc20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
365
+ co(3)_ax_ox_eq_ox00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
366
+ fe(2)_ax_co_eq_co20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
367
+ co(3)_ax_ncs_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
368
+ fe(2)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
369
+ fe(3)_ax_ncs_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
370
+ fe(2)_ax_h2o_eq_h2o20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
371
+ cr(2)_ax_ox_eq_ox25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
372
+ fe(3)_ax_h2o_eq_h2o30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
373
+ mn(2)_ax_nh3_eq_cn15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
374
+ fe(3)_ax_ncs_eq_ox25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
375
+ cr(3)_ax_scn_eq_scn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.645637261,-0.9345143849,0.0994862738,0.19760132,0.4500671755,0.0172160189
376
+ mn(2)_ax_co_eq_co00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
377
+ co(3)_ax_c2h3ns_eq_c2h3ns30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
378
+ fe(3)_ax_pisc_eq_cl15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
379
+ cr(2)_ax_nh3_eq_tbuc15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,-1.0552531223,-0.9583680901,0.3487077538
380
+ cr(3)_ax_cl_eq_ox15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
381
+ cr(2)_ax_nh3_eq_cn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
382
+ mn(3)_ax_acac_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
383
+ co(3)_ax_pisc_eq_tbuc20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
384
+ cr(2)_ax_bipy_eq_bipy30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
385
+ ni(2)_ax_cn_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
386
+ co(2)_ax_h2o_eq_nh315,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
387
+ mn(2)_ax_h2o_eq_bipy00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
388
+ mn(2)_ax_pisc_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
389
+ ni(2)_ax_ox_eq_ox30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
390
+ mn(2)_ax_nh3_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
391
+ cr(2)_ax_nh3_eq_porphyrin15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
392
+ ni(2)_ax_nh3_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
393
+ mn(3)_ax_phen_eq_phen30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
394
+ fe(2)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
395
+ mn(2)_ax_co_eq_co25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
396
+ fe(3)_ax_pisc_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
397
+ cr(2)_ax_h2o_eq_ox00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
398
+ ni(2)_ax_bipy_eq_bipy05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
399
+ fe(3)_ax_co_eq_co25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
400
+ cr(2)_ax_pisc_eq_scn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
401
+ mn(2)_ax_nh3_eq_ncs25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
402
+ fe(3)_ax_cl_eq_acac10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
403
+ cr(2)_ax_pisc_eq_scn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
404
+ fe(3)_ax_cl_eq_acac25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
405
+ cr(2)_ax_h2o_eq_ox10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
406
+ cr(2)_ax_h2o_eq_cn10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
407
+ mn(2)_ax_co_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
408
+ fe(2)_ax_nh3_eq_nh315,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
409
+ fe(3)_ax_cn_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
410
+ co(2)_ax_ncs_eq_h2o10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
411
+ cr(2)_ax_h2o_eq_cn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
412
+ co(2)_ax_pisc_eq_en15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
413
+ fe(3)_ax_cn_eq_porphyrin15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
414
+ fe(2)_ax_cn_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
415
+ co(3)_ax_cn_eq_cn25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
416
+ ni(2)_ax_co_eq_co25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
417
+ cr(2)_ax_tbuc_eq_tbuc15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
418
+ cr(2)_ax_nh3_eq_porphyrin30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
419
+ cr(3)_ax_co_eq_co20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
420
+ co(3)_ax_co_eq_co30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
421
+ cr(3)_ax_pisc_eq_tbuc00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
422
+ co(2)_ax_ncs_eq_ncs25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
423
+ co(2)_ax_en_eq_en25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
424
+ fe(3)_ax_cn_eq_porphyrin05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
425
+ cr(3)_ax_cn_eq_cn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
426
+ cr(3)_ax_acac_eq_acac10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
427
+ co(2)_ax_h2o_eq_cn00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
428
+ cr(3)_ax_h2o_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
429
+ co(2)_ax_en_eq_en20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
430
+ ni(2)_ax_nh3_eq_bipy00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
431
+ fe(3)_ax_cn_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
432
+ fe(3)_ax_ncs_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
433
+ cr(3)_ax_co_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
434
+ mn(3)_ax_cn_eq_cn30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
435
+ fe(2)_ax_pisc_eq_ox10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
436
+ ni(2)_ax_co_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
437
+ cr(2)_ax_scn_eq_nh320,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
438
+ fe(3)_ax_cn_eq_cn25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
439
+ co(3)_ax_ox_eq_ox30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
440
+ cr(3)_ax_pisc_eq_tbuc30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
441
+ fe(2)_ax_cl_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
442
+ mn(2)_ax_acac_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
443
+ fe(3)_ax_bipy_eq_bipy25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
444
+ mn(2)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
445
+ cr(2)_ax_nh3_eq_nh330,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
446
+ co(3)_ax_nh3_eq_co10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
447
+ fe(2)_ax_ncs_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
448
+ mn(3)_ax_co_eq_co15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
449
+ fe(2)_ax_cl_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
450
+ ni(2)_ax_en_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
451
+ cr(2)_ax_cn_eq_co10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
452
+ cr(3)_ax_cl_eq_cl20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
453
+ fe(3)_ax_tbuc_eq_tbuc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
454
+ co(2)_ax_bipy_eq_bipy00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
455
+ fe(2)_ax_cn_eq_acac05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
456
+ mn(3)_ax_co_eq_co10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
457
+ cr(2)_ax_cn_eq_nh315,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
458
+ fe(3)_ax_bipy_eq_bipy00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
459
+ fe(3)_ax_ox_eq_ox15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
460
+ fe(3)_ax_cl_eq_ncs10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
461
+ fe(3)_ax_cl_eq_acac05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
462
+ fe(2)_ax_co_eq_en00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
463
+ co(2)_ax_ncs_eq_h2o15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
464
+ cr(3)_ax_en_eq_en30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
465
+ cr(2)_ax_co_eq_en15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
466
+ fe(2)_ax_tbuc_eq_tbuc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
467
+ fe(3)_ax_h2o_eq_pisc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
468
+ cr(2)_ax_scn_eq_phen15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
469
+ mn(3)_ax_pisc_eq_pisc05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
470
+ ni(2)_ax_nh3_eq_bipy10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
471
+ cr(3)_ax_cn_eq_cn10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
472
+ cr(2)_ax_cn_eq_co00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
473
+ fe(2)_ax_co_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
474
+ fe(2)_ax_co_eq_tbuc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
475
+ co(2)_ax_h2o_eq_cn25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
476
+ co(2)_ax_ox_eq_ox20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
477
+ mn(3)_ax_pisc_eq_pisc15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
478
+ fe(3)_ax_bipy_eq_bipy10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
479
+ ni(2)_ax_nh3_eq_bipy15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
480
+ fe(2)_ax_cn_eq_pisc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
481
+ cr(3)_ax_bipy_eq_bipy30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
482
+ cr(2)_ax_pisc_eq_pisc05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
483
+ cr(2)_ax_ox_eq_ox10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
484
+ fe(3)_ax_ncs_eq_ox15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
485
+ co(3)_ax_pisc_eq_pisc00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
486
+ fe(2)_ax_ncs_eq_ncs25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
487
+ fe(3)_ax_nh3_eq_nh330,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
488
+ fe(3)_ax_acac_eq_acac15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
489
+ fe(2)_ax_co_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
490
+ fe(3)_ax_co_eq_bipy30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
491
+ fe(2)_ax_pisc_eq_cl00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
492
+ cr(3)_ax_ncs_eq_ncs25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
493
+ co(3)_ax_acac_eq_acac30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
494
+ fe(3)_ax_scn_eq_co15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.7478789042,-0.9345143849,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
495
+ ni(2)_ax_nh3_eq_bipy05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
496
+ fe(2)_ax_acac_eq_acac15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
497
+ fe(2)_ax_en_eq_en25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
498
+ co(3)_ax_ox_eq_ox15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
499
+ cr(3)_ax_cl_eq_ox25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
500
+ co(2)_ax_acac_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
501
+ cr(3)_ax_pisc_eq_ox25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
502
+ co(2)_ax_h2o_eq_phen10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
503
+ fe(2)_ax_pisc_eq_cl30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
504
+ mn(2)_ax_nh3_eq_nh320,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
505
+ ni(2)_ax_cn_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
506
+ cr(2)_ax_en_eq_en05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
507
+ fe(3)_ax_ncs_eq_acac25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
508
+ co(3)_ax_ncs_eq_ox15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
509
+ cr(3)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
510
+ fe(2)_ax_co_eq_en10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
511
+ fe(3)_ax_cl_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
512
+ fe(2)_ax_co_eq_tbuc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
513
+ cr(2)_ax_acac_eq_acac20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
514
+ co(3)_ax_nh3_eq_nh315,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
515
+ fe(3)_ax_ncs_eq_ox20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
516
+ co(2)_ax_ncs_eq_h2o00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
517
+ cr(2)_ax_h2o_eq_ox25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
518
+ fe(2)_ax_ncs_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
519
+ fe(3)_ax_ncs_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
520
+ ni(2)_ax_nh3_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
521
+ mn(2)_ax_nh3_eq_ncs05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
522
+ cr(3)_ax_ncs_eq_ncs15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
523
+ fe(2)_ax_phen_eq_phen10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
524
+ co(2)_ax_nh3_eq_nh310,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
525
+ co(3)_ax_ncs_eq_acac10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
526
+ mn(3)_ax_h2o_eq_h2o15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
527
+ co(3)_ax_co_eq_co05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
528
+ cr(3)_ax_pisc_eq_ox00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
529
+ co(3)_ax_en_eq_en05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
530
+ cr(2)_ax_scn_eq_phen00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
531
+ ni(2)_ax_h2o_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
532
+ co(2)_ax_pisc_eq_en20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
533
+ fe(3)_ax_h2o_eq_porphyrin05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
534
+ cr(3)_ax_cn_eq_cn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
535
+ mn(3)_ax_cl_eq_phen20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,1.2080363282
536
+ mn(2)_ax_nh3_eq_acac25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
537
+ mn(3)_ax_co_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
538
+ mn(3)_ax_co_eq_h2o30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
539
+ fe(2)_ax_pisc_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
540
+ cr(3)_ax_scn_eq_h2o15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
541
+ fe(3)_ax_cl_eq_acac00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
542
+ fe(3)_ax_cl_eq_pisc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
543
+ co(2)_ax_tbuc_eq_tbuc30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
544
+ cr(2)_ax_scn_eq_nh325,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
545
+ mn(2)_ax_co_eq_nh325,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
546
+ mn(3)_ax_cl_eq_ncs15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
547
+ ni(2)_ax_cn_eq_acac05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
548
+ fe(2)_ax_ncs_eq_h2o05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
549
+ mn(2)_ax_nh3_eq_cn20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
550
+ co(2)_ax_bipy_eq_bipy05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
551
+ co(2)_ax_cn_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
552
+ fe(3)_ax_scn_eq_nh325,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
553
+ mn(2)_ax_bipy_eq_bipy20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
554
+ mn(2)_ax_h2o_eq_h2o10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
555
+ fe(3)_ax_tbuc_eq_tbuc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
556
+ cr(3)_ax_pisc_eq_ox15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
557
+ mn(3)_ax_co_eq_h2o15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
558
+ co(3)_ax_ncs_eq_ox00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
559
+ mn(2)_ax_co_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
560
+ fe(3)_ax_h2o_eq_h2o05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
561
+ cr(3)_ax_c2h3ns_eq_c2h3ns15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
562
+ fe(3)_ax_pisc_eq_cl00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
563
+ fe(3)_ax_co_eq_co10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
564
+ cr(2)_ax_en_eq_en10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
565
+ mn(3)_ax_nh3_eq_cn20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
566
+ co(3)_ax_pisc_eq_pisc30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
567
+ fe(3)_ax_cl_eq_cl15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
568
+ mn(3)_ax_cn_eq_cn15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
569
+ fe(2)_ax_h2o_eq_h2o00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
570
+ fe(3)_ax_nh3_eq_nh320,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
571
+ cr(2)_ax_scn_eq_phen10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
572
+ cr(3)_ax_co_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
573
+ fe(2)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
574
+ fe(2)_ax_co_eq_en20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
575
+ co(2)_ax_nh3_eq_nh315,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
576
+ fe(3)_ax_cn_eq_cn10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
577
+ co(2)_ax_tbuc_eq_tbuc00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
578
+ fe(3)_ax_cn_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
579
+ fe(3)_ax_ncs_eq_ox30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
580
+ mn(3)_ax_nh3_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
581
+ fe(2)_ax_cn_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
582
+ fe(3)_ax_ncs_eq_acac20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
583
+ mn(2)_ax_ncs_eq_ncs15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
584
+ cr(3)_ax_ncs_eq_cn10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
585
+ cr(3)_ax_cn_eq_cn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
586
+ mn(2)_ax_ox_eq_ox15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
587
+ mn(3)_ax_cn_eq_cn00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
588
+ co(2)_ax_h2o_eq_phen20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
589
+ co(2)_ax_pisc_eq_en05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
590
+ fe(2)_ax_phen_eq_phen15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
591
+ ni(2)_ax_ox_eq_ox20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
592
+ co(2)_ax_c2h3ns_eq_c2h3ns05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
593
+ mn(3)_ax_ox_eq_ox15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
594
+ mn(3)_ax_bipy_eq_bipy00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
595
+ fe(3)_ax_cl_eq_acac20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
596
+ cr(2)_ax_co_eq_co15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
597
+ co(3)_ax_en_eq_en25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
598
+ fe(2)_ax_co_eq_tbuc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
599
+ fe(2)_ax_co_eq_tbuc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
600
+ fe(3)_ax_scn_eq_nh330,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
601
+ ni(2)_ax_bipy_eq_bipy20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
602
+ cr(2)_ax_h2o_eq_cn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
603
+ mn(2)_ax_ncs_eq_ncs30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
604
+ co(2)_ax_ncs_eq_h2o20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
605
+ cr(3)_ax_scn_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
606
+ co(3)_ax_ox_eq_ox25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
607
+ fe(3)_ax_cl_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
608
+ fe(2)_ax_acac_eq_acac25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
609
+ co(3)_ax_c2h3ns_eq_c2h3ns10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
610
+ fe(3)_ax_ncs_eq_ox00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
611
+ co(2)_ax_pisc_eq_cl00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
612
+ co(2)_ax_cn_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
613
+ fe(3)_ax_cn_eq_ncs25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
614
+ mn(2)_ax_co_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
615
+ mn(3)_ax_bipy_eq_bipy15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
616
+ mn(2)_ax_nh3_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
617
+ fe(3)_ax_co_eq_co20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
618
+ co(3)_ax_ncs_eq_ncs10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
619
+ fe(3)_ax_bipy_eq_bipy05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
620
+ fe(3)_ax_h2o_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
621
+ co(2)_ax_pisc_eq_cl05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
622
+ mn(2)_ax_ncs_eq_ncs05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
623
+ cr(3)_ax_ox_eq_ox25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
624
+ co(2)_ax_h2o_eq_nh330,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
625
+ fe(2)_ax_en_eq_en10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
626
+ fe(2)_ax_pisc_eq_ox00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
627
+ fe(3)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
628
+ ni(2)_ax_pisc_eq_pisc05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
629
+ fe(3)_ax_co_eq_bipy25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
630
+ fe(2)_ax_h2o_eq_ncs25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
631
+ mn(2)_ax_pisc_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
632
+ cr(3)_ax_scn_eq_scn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.645637261,-0.9345143849,0.0994862738,0.19760132,0.4500671755,0.0172160189
633
+ ni(2)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
634
+ co(3)_ax_nh3_eq_acac30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
635
+ fe(3)_ax_co_eq_bipy05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
636
+ co(2)_ax_tbuc_eq_tbuc10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
637
+ fe(2)_ax_co_eq_en30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
638
+ cr(3)_ax_cl_eq_ncs10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
639
+ co(3)_ax_pisc_eq_pisc25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
640
+ mn(3)_ax_h2o_eq_h2o30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
641
+ cr(2)_ax_h2o_eq_cn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
642
+ mn(2)_ax_acac_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
643
+ cr(2)_ax_h2o_eq_bipy00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
644
+ co(2)_ax_c2h3ns_eq_c2h3ns15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
645
+ fe(3)_ax_en_eq_en10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
646
+ ni(2)_ax_tbuc_eq_tbuc10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
647
+ cr(3)_ax_en_eq_en10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
648
+ fe(2)_ax_nh3_eq_nh310,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
649
+ fe(3)_ax_ncs_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
650
+ mn(3)_ax_cl_eq_phen10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,1.2080363282
651
+ ni(2)_ax_bipy_eq_bipy30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
652
+ cr(3)_ax_co_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
653
+ co(2)_ax_ncs_eq_ncs15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
654
+ fe(3)_ax_acac_eq_acac20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
655
+ cr(2)_ax_cn_eq_nh325,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
656
+ fe(2)_ax_h2o_eq_scn25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
657
+ fe(2)_ax_en_eq_en30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
658
+ cr(2)_ax_nh3_eq_cn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
659
+ fe(3)_ax_cn_eq_cn30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
660
+ fe(3)_ax_phen_eq_phen05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
661
+ fe(3)_ax_ncs_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
662
+ cr(2)_ax_h2o_eq_ox15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
663
+ co(2)_ax_h2o_eq_h2o20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
664
+ ni(2)_ax_en_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
665
+ cr(2)_ax_bipy_eq_bipy05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
666
+ fe(2)_ax_acac_eq_acac00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
667
+ fe(2)_ax_cn_eq_cn05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
668
+ ni(2)_ax_acac_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
669
+ cr(3)_ax_ox_eq_ox00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
670
+ cr(2)_ax_ncs_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
671
+ co(2)_ax_ox_eq_ox15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
672
+ fe(3)_ax_cn_eq_porphyrin00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
673
+ mn(2)_ax_co_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
674
+ fe(3)_ax_h2o_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
675
+ co(3)_ax_c2h3ns_eq_c2h3ns25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
676
+ cr(2)_ax_bipy_eq_bipy20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
677
+ cr(2)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
678
+ mn(2)_ax_nh3_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
679
+ fe(3)_ax_ox_eq_ox30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
680
+ fe(3)_ax_acac_eq_acac00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
681
+ co(2)_ax_tbuc_eq_tbuc20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
682
+ cr(3)_ax_h2o_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
683
+ mn(2)_ax_nh3_eq_ncs15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
684
+ mn(3)_ax_co_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
685
+ fe(2)_ax_ox_eq_ox25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
686
+ co(2)_ax_c2h3ns_eq_c2h3ns00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
687
+ co(3)_ax_ncs_eq_ox25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
688
+ mn(3)_ax_h2o_eq_h2o20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
689
+ cr(3)_ax_tbuc_eq_tbuc30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
690
+ cr(2)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
691
+ mn(3)_ax_h2o_eq_h2o00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
692
+ ni(2)_ax_ox_eq_ox05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
693
+ cr(2)_ax_acac_eq_acac30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
694
+ mn(2)_ax_co_eq_nh320,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
695
+ fe(2)_ax_co_eq_en15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
696
+ co(3)_ax_phen_eq_phen00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
697
+ fe(2)_ax_cn_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
698
+ ni(2)_ax_ox_eq_ox25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
699
+ cr(3)_ax_cl_eq_cl25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
700
+ cr(2)_ax_h2o_eq_h2o15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
701
+ cr(2)_ax_cl_eq_h2o05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
702
+ mn(3)_ax_nh3_eq_phen00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
703
+ cr(3)_ax_ncs_eq_cn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
704
+ fe(2)_ax_ox_eq_ox20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
705
+ ni(2)_ax_ox_eq_ox00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
706
+ co(2)_ax_ncs_eq_h2o25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
707
+ mn(2)_ax_co_eq_ncs20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
708
+ co(3)_ax_co_eq_co15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
709
+ mn(3)_ax_co_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
710
+ co(3)_ax_bipy_eq_bipy00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
711
+ mn(2)_ax_co_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
712
+ mn(2)_ax_acac_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
713
+ mn(3)_ax_pisc_eq_h2o15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
714
+ co(3)_ax_nh3_eq_nh305,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
715
+ mn(2)_ax_co_eq_co20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
716
+ cr(2)_ax_nh3_eq_porphyrin00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
717
+ cr(3)_ax_h2o_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
718
+ fe(3)_ax_nh3_eq_nh300,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
719
+ mn(3)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
720
+ fe(3)_ax_cn_eq_cn00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
721
+ mn(3)_ax_phen_eq_phen05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
722
+ cr(2)_ax_pisc_eq_pisc15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
723
+ fe(2)_ax_cn_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
724
+ mn(3)_ax_scn_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
725
+ co(3)_ax_tbuc_eq_tbuc05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
726
+ co(3)_ax_co_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
727
+ cr(3)_ax_acac_eq_acac25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
728
+ mn(2)_ax_phen_eq_phen30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
729
+ ni(2)_ax_nh3_eq_bipy20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
730
+ co(3)_ax_ncs_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
731
+ fe(3)_ax_pisc_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
732
+ fe(3)_ax_pisc_eq_cl05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
733
+ co(2)_ax_pisc_eq_en00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
734
+ mn(3)_ax_en_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
735
+ fe(3)_ax_cl_eq_cl00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
736
+ cr(2)_ax_h2o_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
737
+ ni(2)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
738
+ ni(2)_ax_bipy_eq_bipy25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
739
+ fe(3)_ax_nh3_eq_nh310,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
740
+ cr(3)_ax_en_eq_en25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
741
+ fe(3)_ax_cn_eq_porphyrin10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
742
+ co(3)_ax_h2o_eq_h2o05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
743
+ cr(2)_ax_co_eq_en05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
744
+ mn(3)_ax_nh3_eq_cn05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
745
+ co(2)_ax_co_eq_co15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
746
+ mn(3)_ax_nh3_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
747
+ fe(3)_ax_c2h3ns_eq_c2h3ns25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
748
+ mn(2)_ax_co_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
749
+ fe(3)_ax_tbuc_eq_tbuc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
750
+ mn(3)_ax_bipy_eq_bipy20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
751
+ fe(3)_ax_co_eq_bipy10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,1.4815170095
752
+ fe(3)_ax_h2o_eq_porphyrin20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
753
+ ni(2)_ax_co_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
754
+ fe(2)_ax_h2o_eq_h2o05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
755
+ mn(3)_ax_co_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
756
+ cr(3)_ax_cl_eq_cl00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
757
+ co(2)_ax_c2h3ns_eq_c2h3ns30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
758
+ fe(3)_ax_cl_eq_pisc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
759
+ mn(3)_ax_nh3_eq_nh320,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
760
+ fe(3)_ax_scn_eq_co20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.7478789042,-0.9345143849,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
761
+ co(2)_ax_bipy_eq_bipy10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
762
+ co(2)_ax_cn_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
763
+ ni(2)_ax_h2o_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
764
+ co(3)_ax_acac_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
765
+ co(3)_ax_cn_eq_cn20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
766
+ co(3)_ax_c2h3ns_eq_c2h3ns05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
767
+ mn(2)_ax_nh3_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
768
+ cr(2)_ax_phen_eq_phen30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
769
+ fe(2)_ax_h2o_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
770
+ fe(3)_ax_h2o_eq_porphyrin00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
771
+ mn(3)_ax_en_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
772
+ co(3)_ax_acac_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
773
+ mn(3)_ax_en_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
774
+ fe(2)_ax_ox_eq_ox10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
775
+ fe(3)_ax_pisc_eq_pisc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
776
+ fe(2)_ax_co_eq_en05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
777
+ cr(3)_ax_co_eq_co25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
778
+ ni(2)_ax_cn_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
779
+ ni(2)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
780
+ co(3)_ax_cn_eq_cn05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
781
+ fe(2)_ax_en_eq_en15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
782
+ cr(2)_ax_co_eq_en10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
783
+ cr(3)_ax_co_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
784
+ fe(3)_ax_pisc_eq_cl30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
785
+ cr(3)_ax_cl_eq_cl30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
786
+ fe(2)_ax_cn_eq_acac10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
787
+ fe(3)_ax_phen_eq_phen25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
788
+ ni(2)_ax_ncs_eq_ncs15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
789
+ co(2)_ax_acac_eq_acac30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
790
+ fe(2)_ax_tbuc_eq_tbuc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
791
+ mn(2)_ax_bipy_eq_bipy10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
792
+ cr(3)_ax_co_eq_co30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
793
+ mn(3)_ax_co_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
794
+ fe(2)_ax_cn_eq_pisc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
795
+ co(2)_ax_h2o_eq_h2o15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
796
+ co(2)_ax_acac_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
797
+ ni(2)_ax_en_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
798
+ cr(2)_ax_nh3_eq_nh320,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
799
+ co(3)_ax_co_eq_acac15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
800
+ fe(3)_ax_cl_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
801
+ fe(3)_ax_cn_eq_h2o10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
802
+ co(3)_ax_h2o_eq_h2o25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
803
+ cr(3)_ax_ncs_eq_cn05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
804
+ mn(3)_ax_nh3_eq_cn25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
805
+ fe(2)_ax_h2o_eq_scn30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
806
+ cr(2)_ax_ncs_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
807
+ co(3)_ax_ncs_eq_ncs00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
808
+ co(3)_ax_co_eq_co00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
809
+ cr(2)_ax_h2o_eq_ox30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.1095627471,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.1574625222
810
+ cr(3)_ax_scn_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
811
+ mn(2)_ax_h2o_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
812
+ fe(2)_ax_pisc_eq_ox25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
813
+ fe(3)_ax_acac_eq_acac10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
814
+ fe(2)_ax_pisc_eq_ox20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
815
+ fe(3)_ax_en_eq_en30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
816
+ co(3)_ax_acac_eq_acac25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
817
+ co(2)_ax_acac_eq_acac10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
818
+ mn(2)_ax_co_eq_co30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
819
+ cr(2)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
820
+ cr(3)_ax_ox_eq_ox30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
821
+ fe(3)_ax_h2o_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,0.1765870453
822
+ fe(3)_ax_acac_eq_acac25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
823
+ fe(2)_ax_ox_eq_ox15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
824
+ fe(2)_ax_nh3_eq_nh300,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
825
+ co(3)_ax_en_eq_en20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
826
+ mn(2)_ax_pisc_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
827
+ mn(2)_ax_phen_eq_phen00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
828
+ cr(2)_ax_pisc_eq_pisc00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
829
+ co(3)_ax_h2o_eq_h2o00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
830
+ ni(2)_ax_en_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
831
+ co(2)_ax_nh3_eq_nh305,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
832
+ fe(2)_ax_phen_eq_phen00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
833
+ co(3)_ax_nh3_eq_co25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
834
+ cr(3)_ax_acac_eq_acac30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
835
+ cr(2)_ax_nh3_eq_tbuc20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,-1.0552531223,-0.9583680901,0.3487077538
836
+ cr(2)_ax_c2h3ns_eq_c2h3ns15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
837
+ cr(2)_ax_co_eq_co05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
838
+ ni(2)_ax_nh3_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
839
+ ni(2)_ax_acac_eq_acac00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
840
+ cr(2)_ax_ox_eq_ox15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
841
+ ni(2)_ax_nh3_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
842
+ mn(3)_ax_nh3_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
843
+ mn(3)_ax_cl_eq_phen00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,1.2080363282
844
+ mn(3)_ax_h2o_eq_h2o10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
845
+ ni(2)_ax_cn_eq_cn15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
846
+ fe(3)_ax_pisc_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
847
+ co(3)_ax_ncs_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
848
+ fe(3)_ax_cl_eq_pisc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
849
+ mn(2)_ax_en_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
850
+ cr(2)_ax_nh3_eq_nh305,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
851
+ cr(2)_ax_ox_eq_ox05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
852
+ fe(2)_ax_h2o_eq_h2o30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
853
+ fe(3)_ax_en_eq_en20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
854
+ co(2)_ax_ox_eq_ox25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
855
+ fe(2)_ax_ncs_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
856
+ cr(2)_ax_ox_eq_ox00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
857
+ co(2)_ax_ncs_eq_h2o05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
858
+ mn(3)_ax_nh3_eq_phen15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
859
+ mn(3)_ax_scn_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
860
+ co(2)_ax_en_eq_en00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
861
+ cr(2)_ax_ncs_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
862
+ cr(3)_ax_ncs_eq_ncs05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
863
+ co(2)_ax_h2o_eq_en15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
864
+ co(2)_ax_bipy_eq_bipy30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
865
+ cr(2)_ax_pisc_eq_scn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
866
+ mn(3)_ax_pisc_eq_pisc25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
867
+ fe(3)_ax_pisc_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
868
+ co(2)_ax_phen_eq_phen30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
869
+ co(2)_ax_en_eq_en15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
870
+ mn(2)_ax_h2o_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
871
+ cr(2)_ax_scn_eq_phen20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
872
+ mn(2)_ax_h2o_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
873
+ fe(3)_ax_pisc_eq_cl20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
874
+ mn(2)_ax_phen_eq_phen05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
875
+ cr(2)_ax_nh3_eq_porphyrin25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
876
+ cr(2)_ax_tbuc_eq_tbuc05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
877
+ cr(2)_ax_pisc_eq_scn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
878
+ fe(3)_ax_h2o_eq_h2o20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
879
+ cr(2)_ax_en_eq_en15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
880
+ fe(3)_ax_cl_eq_cl10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
881
+ fe(3)_ax_nh3_eq_nh325,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
882
+ fe(2)_ax_ncs_eq_h2o15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
883
+ cr(2)_ax_phen_eq_phen00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
884
+ cr(2)_ax_pisc_eq_scn15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
885
+ fe(2)_ax_h2o_eq_scn15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
886
+ co(3)_ax_bipy_eq_bipy25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
887
+ fe(2)_ax_co_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
888
+ cr(3)_ax_h2o_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
889
+ mn(3)_ax_ox_eq_ox20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
890
+ mn(3)_ax_phen_eq_phen10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
891
+ ni(2)_ax_h2o_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
892
+ ni(2)_ax_co_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
893
+ fe(3)_ax_phen_eq_phen15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
894
+ co(2)_ax_bipy_eq_bipy15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
895
+ cr(3)_ax_pisc_eq_ox10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,0.6261215837,0.1574625222
896
+ fe(3)_ax_h2o_eq_h2o25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
897
+ fe(2)_ax_acac_eq_acac30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
898
+ cr(3)_ax_cl_eq_cl15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
899
+ ni(2)_ax_tbuc_eq_tbuc25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
900
+ fe(2)_ax_c2h3ns_eq_c2h3ns25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
901
+ mn(2)_ax_nh3_eq_cn10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
902
+ ni(2)_ax_ox_eq_ox15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
903
+ mn(3)_ax_cl_eq_ncs00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
904
+ mn(2)_ax_pisc_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
905
+ co(2)_ax_pisc_eq_cl30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
906
+ ni(2)_ax_nh3_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
907
+ cr(2)_ax_cn_eq_co05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.0593819773,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
908
+ fe(3)_ax_ncs_eq_acac10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
909
+ cr(3)_ax_tbuc_eq_tbuc20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
910
+ mn(2)_ax_bipy_eq_bipy15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
911
+ cr(2)_ax_cn_eq_nh310,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
912
+ mn(3)_ax_h2o_eq_h2o25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
913
+ cr(3)_ax_ncs_eq_cn15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
914
+ fe(3)_ax_cl_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
915
+ ni(2)_ax_c2h3ns_eq_c2h3ns25,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
916
+ cr(2)_ax_pisc_eq_ncs10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
917
+ cr(3)_ax_en_eq_en00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
918
+ cr(2)_ax_nh3_eq_porphyrin10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
919
+ cr(2)_ax_nh3_eq_nh310,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
920
+ co(3)_ax_phen_eq_phen20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
921
+ co(2)_ax_cn_eq_acac30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
922
+ mn(2)_ax_cn_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
923
+ co(3)_ax_nh3_eq_nh325,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
924
+ fe(2)_ax_cn_eq_cn15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
925
+ cr(2)_ax_h2o_eq_bipy15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
926
+ cr(2)_ax_phen_eq_phen25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
927
+ ni(2)_ax_co_eq_co10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
928
+ co(3)_ax_cn_eq_cn00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
929
+ cr(3)_ax_pisc_eq_tbuc15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
930
+ fe(3)_ax_co_eq_co15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
931
+ cr(2)_ax_pisc_eq_scn10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
932
+ cr(3)_ax_scn_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
933
+ cr(2)_ax_scn_eq_nh310,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
934
+ mn(3)_ax_scn_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
935
+ cr(3)_ax_cl_eq_ncs15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
936
+ fe(2)_ax_cn_eq_cn20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
937
+ fe(3)_ax_cn_eq_cn20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
938
+ fe(3)_ax_ncs_eq_acac30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
939
+ ni(2)_ax_nh3_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
940
+ co(2)_ax_co_eq_co00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
941
+ fe(2)_ax_co_eq_tbuc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,-1.0552531223,-0.9583680901,0.3487077538
942
+ mn(3)_ax_ox_eq_ox30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
943
+ ni(2)_ax_co_eq_co20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
944
+ fe(3)_ax_tbuc_eq_tbuc15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
945
+ co(2)_ax_nh3_eq_nh300,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
946
+ co(2)_ax_h2o_eq_nh325,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
947
+ mn(3)_ax_co_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
948
+ cr(3)_ax_cl_eq_ox20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.1574625222
949
+ cr(2)_ax_en_eq_en30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
950
+ mn(2)_ax_h2o_eq_bipy20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
951
+ cr(3)_ax_scn_eq_h2o25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8040501177,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
952
+ mn(2)_ax_co_eq_co15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
953
+ cr(3)_ax_cl_eq_ncs05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
954
+ mn(3)_ax_ox_eq_ox05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
955
+ cr(3)_ax_nh3_eq_en25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
956
+ cr(3)_ax_co_eq_h2o15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
957
+ cr(2)_ax_pisc_eq_scn00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.9571403341,-0.9345143849,1.165662181,0.19760132,0.6261215837,0.0172160189
958
+ mn(2)_ax_co_eq_ncs05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
959
+ cr(2)_ax_ncs_eq_pisc10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
960
+ mn(2)_ax_en_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
961
+ mn(3)_ax_bipy_eq_bipy05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
962
+ fe(2)_ax_en_eq_en20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
963
+ cr(2)_ax_bipy_eq_bipy10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
964
+ mn(3)_ax_co_eq_co20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
965
+ ni(2)_ax_nh3_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
966
+ fe(2)_ax_c2h3ns_eq_c2h3ns15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
967
+ fe(2)_ax_en_eq_en05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
968
+ co(3)_ax_ncs_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
969
+ fe(2)_ax_nh3_eq_nh305,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
970
+ fe(3)_ax_ncs_eq_ox10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
971
+ co(3)_ax_pisc_eq_pisc20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
972
+ ni(2)_ax_bipy_eq_bipy00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
973
+ ni(2)_ax_pisc_eq_pisc20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
974
+ co(3)_ax_ox_eq_ox10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
975
+ mn(2)_ax_h2o_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
976
+ fe(3)_ax_ncs_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
977
+ fe(3)_ax_cl_eq_cl30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
978
+ mn(2)_ax_co_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
979
+ cr(2)_ax_pisc_eq_ncs25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
980
+ ni(2)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
981
+ fe(3)_ax_cn_eq_cn15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
982
+ co(2)_ax_ox_eq_ox10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
983
+ ni(2)_ax_co_eq_co05,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
984
+ fe(2)_ax_h2o_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
985
+ co(2)_ax_co_eq_co30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
986
+ co(2)_ax_ox_eq_ox00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
987
+ co(2)_ax_ox_eq_ox05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
988
+ mn(2)_ax_nh3_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
989
+ fe(3)_ax_h2o_eq_porphyrin25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,3.1775434724
990
+ co(2)_ax_en_eq_en05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
991
+ cr(2)_ax_cn_eq_nh305,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
992
+ mn(2)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
993
+ mn(3)_ax_scn_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
994
+ mn(3)_ax_acac_eq_acac30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
995
+ fe(3)_ax_pisc_eq_cl25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
996
+ fe(2)_ax_ncs_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
997
+ mn(2)_ax_nh3_eq_ncs00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
998
+ cr(2)_ax_c2h3ns_eq_c2h3ns25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
999
+ co(2)_ax_pisc_eq_en25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
1000
+ ni(2)_ax_pisc_eq_pisc10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
1001
+ mn(2)_ax_co_eq_ncs10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1002
+ mn(2)_ax_cn_eq_en10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1003
+ mn(3)_ax_nh3_eq_nh315,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1004
+ co(3)_ax_h2o_eq_h2o10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1005
+ fe(3)_ax_scn_eq_co10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.7478789042,-0.9345143849,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
1006
+ mn(3)_ax_en_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1007
+ co(2)_ax_tbuc_eq_tbuc15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1008
+ cr(2)_ax_nh3_eq_tbuc10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,-1.0552531223,-0.9583680901,0.3487077538
1009
+ co(3)_ax_c2h3ns_eq_c2h3ns00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1010
+ co(3)_ax_cn_eq_cn15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1011
+ cr(2)_ax_phen_eq_phen20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1012
+ co(2)_ax_h2o_eq_phen05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
1013
+ fe(3)_ax_h2o_eq_h2o15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1014
+ cr(2)_ax_tbuc_eq_tbuc10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1015
+ fe(3)_ax_cn_eq_porphyrin30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-2.0575935805,-0.5926822019,4.2495396368,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,3.1775434724
1016
+ co(3)_ax_bipy_eq_bipy30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1017
+ mn(3)_ax_co_eq_h2o00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1018
+ cr(2)_ax_ncs_eq_pisc20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
1019
+ mn(3)_ax_acac_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1020
+ fe(2)_ax_cn_eq_pisc30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,0.1765870453
1021
+ co(2)_ax_phen_eq_phen10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1022
+ fe(2)_ax_pisc_eq_cl10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
1023
+ co(2)_ax_h2o_eq_en25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1024
+ mn(2)_ax_nh3_eq_ncs20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3907095015,0.4380404998,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
1025
+ fe(3)_ax_tbuc_eq_tbuc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1026
+ fe(3)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1027
+ cr(2)_ax_scn_eq_nh330,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
1028
+ fe(2)_ax_cn_eq_acac20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1029
+ cr(2)_ax_bipy_eq_bipy15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1030
+ cr(2)_ax_h2o_eq_cn15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1031
+ ni(2)_ax_pisc_eq_pisc30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
1032
+ fe(3)_ax_acac_eq_acac30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1033
+ cr(3)_ax_tbuc_eq_tbuc15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1034
+ mn(2)_ax_phen_eq_phen15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1035
+ mn(3)_ax_phen_eq_phen00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1036
+ co(3)_ax_ncs_eq_ox05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
1037
+ cr(2)_ax_cl_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
1038
+ co(3)_ax_bipy_eq_bipy20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1039
+ fe(2)_ax_cn_eq_acac00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1040
+ fe(3)_ax_cl_eq_cl20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.6995512544,-0.985349751,-2.0328655408,-2.3081075646,-0.9583680901,-1.2577521922
1041
+ ni(2)_ax_bipy_eq_bipy10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1042
+ co(3)_ax_h2o_eq_h2o15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1043
+ fe(3)_ax_cn_eq_h2o15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1044
+ mn(2)_ax_pisc_eq_nh330,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
1045
+ mn(2)_ax_pisc_eq_nh320,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,-1.2577521922
1046
+ cr(3)_ax_en_eq_en20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1047
+ co(2)_ax_bipy_eq_bipy20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1048
+ fe(2)_ax_ox_eq_ox00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1049
+ cr(2)_ax_co_eq_en20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1050
+ co(3)_ax_ncs_eq_ncs20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
1051
+ fe(3)_ax_cl_eq_pisc10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2866147383,-0.985349751,-2.0328655408,1.4504557622,-0.9583680901,0.1765870453
1052
+ cr(2)_ax_scn_eq_nh305,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
1053
+ co(2)_ax_phen_eq_phen00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1054
+ mn(2)_ax_h2o_eq_h2o25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1055
+ mn(2)_ax_co_eq_ncs15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1056
+ ni(2)_ax_co_eq_co30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1057
+ co(3)_ax_pisc_eq_tbuc30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
1058
+ ni(2)_ax_co_eq_acac20,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1059
+ mn(3)_ax_nh3_eq_cn10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1060
+ cr(3)_ax_tbuc_eq_tbuc25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1061
+ mn(2)_ax_co_eq_co05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1062
+ co(3)_ax_co_eq_co10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1063
+ ni(2)_ax_cn_eq_acac10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1064
+ mn(2)_ax_co_eq_ncs30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1065
+ fe(3)_ax_cn_eq_h2o05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1066
+ mn(2)_ax_h2o_eq_h2o15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1067
+ co(2)_ax_h2o_eq_cn30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1068
+ fe(2)_ax_h2o_eq_scn20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,0.0792064284,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
1069
+ mn(2)_ax_ox_eq_ox00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1070
+ co(2)_ax_cn_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1071
+ ni(2)_ax_tbuc_eq_tbuc30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1072
+ fe(2)_ax_phen_eq_phen25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1073
+ ni(2)_ax_en_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1074
+ mn(3)_ax_co_eq_h2o25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.252929296,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1075
+ cr(3)_ax_en_eq_en05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1076
+ ni(2)_ax_co_eq_acac15,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,-0.1664017639,0.52276611,1.165662181,0.19760132,-0.9583680901,0.7184485351
1077
+ fe(2)_ax_tbuc_eq_tbuc05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1078
+ co(3)_ax_acac_eq_acac10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1079
+ cr(3)_ax_ncs_eq_cn20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
1080
+ co(3)_ax_en_eq_en10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1081
+ cr(2)_ax_tbuc_eq_tbuc00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1082
+ cr(3)_ax_nh3_eq_en20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1083
+ cr(2)_ax_cl_eq_h2o20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
1084
+ co(3)_ax_tbuc_eq_tbuc00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1085
+ mn(2)_ax_nh3_eq_cn25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1086
+ co(2)_ax_h2o_eq_nh310,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1087
+ fe(2)_ax_acac_eq_acac10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1088
+ cr(3)_ax_c2h3ns_eq_c2h3ns20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1089
+ mn(2)_ax_phen_eq_phen25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1090
+ mn(3)_ax_h2o_eq_h2o05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1091
+ cr(2)_ax_pisc_eq_ncs20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
1092
+ cr(3)_ax_cl_eq_ncs00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
1093
+ fe(3)_ax_tbuc_eq_tbuc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1094
+ co(2)_ax_ncs_eq_ncs20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
1095
+ fe(3)_ax_cn_eq_h2o00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.4925470446,1.1158453811,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1096
+ mn(2)_ax_nh3_eq_nh305,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1097
+ mn(2)_ax_acac_eq_acac25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1098
+ mn(3)_ax_co_eq_en05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1099
+ mn(2)_ax_c2h3ns_eq_c2h3ns10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1100
+ cr(3)_ax_h2o_eq_h2o00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1101
+ mn(2)_ax_en_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1102
+ fe(3)_ax_en_eq_en25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1103
+ co(3)_ax_cn_eq_cn30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1104
+ co(2)_ax_h2o_eq_phen25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.2080363282
1105
+ fe(3)_ax_pisc_eq_cl10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
1106
+ fe(3)_ax_cl_eq_acac15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.3667477266,0.52276611,-2.0328655408,0.19760132,-0.9583680901,0.7184485351
1107
+ fe(3)_ax_cn_eq_ncs20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1108
+ cr(3)_ax_c2h3ns_eq_c2h3ns30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1109
+ fe(2)_ax_co_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1110
+ cr(2)_ax_cn_eq_nh300,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,-1.2577521922
1111
+ co(3)_ax_acac_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1112
+ fe(3)_ax_scn_eq_co25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.7478789042,-0.9345143849,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
1113
+ mn(2)_ax_c2h3ns_eq_c2h3ns00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1114
+ cr(2)_ax_nh3_eq_cn10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1115
+ mn(3)_ax_cn_eq_cn05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1116
+ fe(2)_ax_h2o_eq_ncs15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,0.0172160189
1117
+ fe(2)_ax_pisc_eq_ncs30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
1118
+ cr(2)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1119
+ cr(2)_ax_nh3_eq_tbuc05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,-1.0552531223,-0.9583680901,0.3487077538
1120
+ mn(3)_ax_pisc_eq_pisc00,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
1121
+ cr(2)_ax_h2o_eq_bipy20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
1122
+ cr(3)_ax_nh3_eq_en30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1123
+ mn(3)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1124
+ cr(3)_ax_nh3_eq_en00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1125
+ cr(3)_ax_ox_eq_ox10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1126
+ ni(2)_ax_co_eq_co00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1127
+ co(3)_ax_ncs_eq_ox20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,-0.9099515105,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.1574625222
1128
+ cr(2)_ax_h2o_eq_bipy30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.63032725,1.1158453811,-0.9666896335,0.19760132,-0.9583680901,1.4815170095
1129
+ co(2)_ax_h2o_eq_en10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1130
+ co(2)_ax_pisc_eq_en30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,0.6261215837,0.6547001245
1131
+ cr(2)_ax_pisc_eq_ncs15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.4060195124,-0.1550387714,1.165662181,0.19760132,0.6261215837,0.0172160189
1132
+ co(3)_ax_tbuc_eq_tbuc15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1133
+ fe(3)_ax_cl_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
1134
+ fe(2)_ax_co_eq_ncs00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.645637261,-0.1550387714,1.165662181,0.19760132,-0.9583680901,0.0172160189
1135
+ co(2)_ax_h2o_eq_h2o00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1136
+ cr(2)_ax_phen_eq_phen15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1137
+ mn(2)_ax_co_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1138
+ cr(2)_ax_nh3_eq_cn00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.7834174664,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1139
+ cr(2)_ax_bipy_eq_bipy00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1140
+ co(2)_ax_h2o_eq_cn15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1141
+ fe(3)_ax_nh3_eq_nh315,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1142
+ fe(3)_ax_bipy_eq_bipy30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1143
+ cr(2)_ax_h2o_eq_h2o30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1144
+ co(3)_ax_nh3_eq_acac05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
1145
+ fe(2)_ax_ncs_eq_pisc25,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
1146
+ fe(2)_ax_nh3_eq_nh325,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1147
+ mn(3)_ax_nh3_eq_nh310,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1148
+ fe(3)_ax_acac_eq_acac05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1149
+ mn(2)_ax_co_eq_en15,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.226306201,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1150
+ cr(3)_ax_bipy_eq_bipy20,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1151
+ cr(2)_ax_scn_eq_phen25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
1152
+ fe(2)_ax_phen_eq_phen20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1153
+ fe(2)_ax_pisc_eq_cl05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
1154
+ cr(2)_ax_phen_eq_phen05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1155
+ cr(2)_ax_co_eq_co30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1156
+ co(2)_ax_h2o_eq_en20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1157
+ fe(3)_ax_scn_eq_nh315,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
1158
+ cr(3)_ax_bipy_eq_bipy10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1159
+ co(2)_ax_h2o_eq_cn20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1160
+ cr(2)_ax_cl_eq_h2o10,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
1161
+ fe(2)_ax_acac_eq_acac05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1162
+ fe(2)_ax_co_eq_co00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1163
+ co(3)_ax_phen_eq_phen05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1164
+ co(3)_ax_nh3_eq_acac00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
1165
+ fe(2)_ax_ncs_eq_pisc20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,0.1765870453
1166
+ mn(3)_ax_pisc_eq_pisc30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
1167
+ fe(2)_ax_pisc_eq_cl20,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,6.0673985994,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.985349751,1.165662181,-2.3081075646,0.6261215837,-1.2577521922
1168
+ cr(3)_ax_ncs_eq_cn30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.9930829963,-0.1550387714,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
1169
+ co(3)_ax_nh3_eq_co15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1170
+ co(3)_ax_nh3_eq_co05,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.2626529634,0.4380404998,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1171
+ cr(3)_ax_cl_eq_ncs30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
1172
+ co(2)_ax_ox_eq_ox30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1173
+ mn(3)_ax_bipy_eq_bipy25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1174
+ co(3)_ax_pisc_eq_pisc15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.6261215837,0.1765870453
1175
+ co(2)_ax_h2o_eq_h2o30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1176
+ mn(3)_ax_en_eq_en25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1177
+ fe(3)_ax_ox_eq_ox05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1178
+ ni(2)_ax_h2o_eq_en00,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1179
+ mn(3)_ax_bipy_eq_bipy10,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,2.067655078,1.4815170095
1180
+ cr(3)_ax_acac_eq_acac15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,1.2247065716,0.7184485351
1181
+ mn(3)_ax_cl_eq_ncs25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
1182
+ fe(3)_ax_cl_eq_ncs05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.1124877705,-0.1550387714,-2.0328655408,0.19760132,-0.9583680901,0.0172160189
1183
+ mn(2)_ax_cn_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.0133115475,0.4380404998,1.165662181,-1.0552531223,-0.9583680901,0.6547001245
1184
+ co(2)_ax_nh3_eq_nh330,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1185
+ co(3)_ax_phen_eq_phen25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,1.7655457136,1.2080363282
1186
+ cr(2)_ax_scn_eq_phen30,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,-0.0945164393,-0.1550387714,0.0994862738,0.19760132,0.4500671755,1.2080363282
1187
+ cr(2)_ax_co_eq_co00,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1188
+ mn(3)_ax_co_eq_co30,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,1.489801586,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-2.2989997259,-2.4934656119,1.165662181,1.4504557622,-0.9583680901,-1.2577521922
1189
+ co(2)_ax_h2o_eq_nh320,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1190
+ cr(2)_ax_cl_eq_h2o15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,3.9757239994,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.7860787865,1.1158453811,-2.0328655408,-1.0552531223,-0.9583680901,-1.2577521922
1191
+ ni(2)_ax_en_eq_en30,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,1.489801586,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1192
+ fe(3)_ax_scn_eq_co30,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,1.489801586,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.7478789042,-0.9345143849,0.0994862738,1.4504557622,0.4500671755,-1.2577521922
1193
+ co(3)_ax_nh3_eq_acac20,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8699449985,0.52276611,-0.9666896335,0.19760132,-0.9583680901,0.7184485351
1194
+ co(3)_ax_pisc_eq_tbuc10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.5092562762,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
1195
+ co(2)_ax_h2o_eq_cn10,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-0.5437997178,1.1158453811,-0.9666896335,1.4504557622,-0.9583680901,-1.2577521922
1196
+ fe(2)_ax_c2h3ns_eq_c2h3ns05,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.0090207418,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,-0.6980775389,-0.1227825487,-1.5801464803,-1.8156607306,1.165662181,1.4504557622,0.4500671755,0.0172160189
1197
+ co(3)_ax_en_eq_en00,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.5087852073,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1198
+ cr(3)_ax_pisc_eq_tbuc05,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-1.0090207418,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
1199
+ co(2)_ax_h2o_eq_en30,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,-0.9027284848,1.489801586,0.6597796565,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,1.0496583099,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,0.6547001245
1200
+ mn(3)_ax_scn_eq_nh300,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.3248146206,0.4380404998,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
1201
+ cr(3)_ax_scn_eq_scn25,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,-0.5659911115,5.4796411187,-0.1646791817,-0.8254582481,-0.6980775389,8.1377544806,-0.645637261,-0.9345143849,0.0994862738,0.19760132,0.4500671755,0.0172160189
1202
+ mn(2)_ax_ncs_eq_ncs25,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,-0.9027284848,0.9900371205,-0.9099515105,-0.7019103237,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.1810439715,-0.1550387714,0.0994862738,0.19760132,0.4500671755,0.0172160189
1203
+ fe(3)_ax_ncs_eq_acac15,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-0.9099515105,0.6537729331,-0.5926822019,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.6602794686,0.52276611,0.0994862738,0.19760132,0.4500671755,0.7184485351
1204
+ mn(3)_ax_en_eq_en20,-0.4917839006,-0.567262252,-0.6168705688,1.995056298,-0.3047679864,1.1068380504,0.4902726549,0.6597796565,0.6537729331,1.6858515964,0.8414651334,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,1.2104479402,-0.6980775389,-0.1227825487,0.8100405614,0.4380404998,-0.9666896335,-1.0552531223,1.1542848083,0.6547001245
1205
+ fe(2)_ax_h2o_eq_h2o10,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-0.5092562762,0.6597796565,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.528893807,1.1158453811,-0.9666896335,-1.0552531223,-0.9583680901,-1.2577521922
1206
+ fe(2)_ax_tbuc_eq_tbuc00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,-0.9666896335,-1.0552531223,0.8162603446,0.3487077538
1207
+ ni(2)_ax_ox_eq_ox10,-0.4917839006,-0.567262252,-0.6168705688,-0.5008250831,3.2784750387,-0.9027284848,-0.5092562762,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222
1208
+ co(3)_ax_pisc_eq_tbuc15,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
1209
+ fe(2)_ax_ncs_eq_h2o00,-0.4917839006,-0.567262252,1.6197469725,-0.5008250831,-0.3047679864,-0.9027284848,-1.5087852073,-0.9099515105,0.6537729331,-0.5926822019,-0.8625721183,-0.251318813,1.431322712,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,1.0796105285,1.1158453811,0.0994862738,-1.0552531223,0.4500671755,-1.2577521922
1210
+ co(3)_ax_pisc_eq_tbuc25,2.031734335,-0.567262252,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,0.9900371205,0.6597796565,-2.0575935805,-0.5926822019,0.8414651334,-0.251318813,-0.6980775389,-0.5659911115,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.0732159846,0.52276611,1.165662181,-1.0552531223,0.6261215837,0.3487077538
1211
+ cr(3)_ax_ox_eq_ox15,-0.4917839006,1.7613973655,-0.6168705688,-0.5008250831,-0.3047679864,1.1068380504,-0.0094918107,-2.4796826775,-2.0575935805,1.6858515964,0.8414651334,-0.251318813,-0.6980775389,1.7653532288,-0.1823430065,-0.1646791817,-0.8254582481,1.431322712,-0.1227825487,0.8998972171,0.52276611,0.0994862738,0.19760132,0.6049950547,0.1574625222