vasputils 0.0.0

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 (209) hide show
  1. data/.document +5 -0
  2. data/Gemfile +18 -0
  3. data/LICENSE.txt +20 -0
  4. data/README.rdoc +19 -0
  5. data/Rakefile +54 -0
  6. data/VERSION +1 -0
  7. data/bin/addVolumeToten.rb +19 -0
  8. data/bin/latticeconstants +14 -0
  9. data/bin/lsvaspdir +60 -0
  10. data/bin/lsvaspseries +95 -0
  11. data/bin/repeatvasp +47 -0
  12. data/bin/symposcar +154 -0
  13. data/lib/vasputils/calcinspector.rb +24 -0
  14. data/lib/vasputils/calcrepeater.rb +27 -0
  15. data/lib/vasputils/calcseries.rb +98 -0
  16. data/lib/vasputils/incar.rb +55 -0
  17. data/lib/vasputils/kpoints.rb +41 -0
  18. data/lib/vasputils/outcar.rb +59 -0
  19. data/lib/vasputils/poscar.rb +168 -0
  20. data/lib/vasputils/potcar.rb +18 -0
  21. data/lib/vasputils/vaspdir.rb +278 -0
  22. data/lib/vasputils.rb +0 -0
  23. data/test/calcseries/dup_finished/try00/CONTCAR +17 -0
  24. data/test/calcseries/dup_finished/try00/INCAR +28 -0
  25. data/test/calcseries/dup_finished/try00/KPOINTS +6 -0
  26. data/test/calcseries/dup_finished/try00/OUTCAR +28 -0
  27. data/test/calcseries/dup_finished/try00/POSCAR +12 -0
  28. data/test/calcseries/dup_finished/try00/POTCAR +2 -0
  29. data/test/calcseries/dup_finished/try00/lock +0 -0
  30. data/test/calcseries/dup_finished/try01/CONTCAR +17 -0
  31. data/test/calcseries/dup_finished/try01/INCAR +28 -0
  32. data/test/calcseries/dup_finished/try01/KPOINTS +6 -0
  33. data/test/calcseries/dup_finished/try01/OUTCAR +28 -0
  34. data/test/calcseries/dup_finished/try01/POSCAR +12 -0
  35. data/test/calcseries/dup_finished/try01/POTCAR +2 -0
  36. data/test/calcseries/dup_finished/try01/lock +0 -0
  37. data/test/calcseries/normal_finished/try00/CONTCAR +17 -0
  38. data/test/calcseries/normal_finished/try00/INCAR +28 -0
  39. data/test/calcseries/normal_finished/try00/KPOINTS +6 -0
  40. data/test/calcseries/normal_finished/try00/OUTCAR +40 -0
  41. data/test/calcseries/normal_finished/try00/POSCAR +12 -0
  42. data/test/calcseries/normal_finished/try00/POTCAR +2 -0
  43. data/test/calcseries/normal_finished/try00/lock +0 -0
  44. data/test/calcseries/normal_finished/try01/CONTCAR +17 -0
  45. data/test/calcseries/normal_finished/try01/INCAR +28 -0
  46. data/test/calcseries/normal_finished/try01/KPOINTS +6 -0
  47. data/test/calcseries/normal_finished/try01/OUTCAR +33 -0
  48. data/test/calcseries/normal_finished/try01/POSCAR +12 -0
  49. data/test/calcseries/normal_finished/try01/POTCAR +2 -0
  50. data/test/calcseries/normal_finished/try01/lock +0 -0
  51. data/test/calcseries/not_finished/try00/CONTCAR +17 -0
  52. data/test/calcseries/not_finished/try00/INCAR +28 -0
  53. data/test/calcseries/not_finished/try00/KPOINTS +6 -0
  54. data/test/calcseries/not_finished/try00/OUTCAR +38 -0
  55. data/test/calcseries/not_finished/try00/POSCAR +12 -0
  56. data/test/calcseries/not_finished/try00/POTCAR +2 -0
  57. data/test/calcseries/not_finished/try00/lock +0 -0
  58. data/test/helper.rb +17 -0
  59. data/test/incar/INCAR.00 +35 -0
  60. data/test/incar/INCAR.01 +28 -0
  61. data/test/kpoints/g123-456 +6 -0
  62. data/test/kpoints/m123-456 +6 -0
  63. data/test/outcar/01-03-INT.OUTCAR +619 -0
  64. data/test/outcar/01-13-FIN.OUTCAR +1436 -0
  65. data/test/outcar/02-05-FIN.OUTCAR +2025 -0
  66. data/test/outcar/03-05-FIN.OUTCAR +2602 -0
  67. data/test/outcar/10-01-FIN.OUTCAR +437 -0
  68. data/test/poscar/NOT_POSCAR +0 -0
  69. data/test/poscar/POSCAR.00 +10 -0
  70. data/test/poscar/POSCAR.01 +12 -0
  71. data/test/poscarparser/POSCAR.00 +10 -0
  72. data/test/poscarparser/POSCAR.01 +12 -0
  73. data/test/potcar/POTCAR +5279 -0
  74. data/test/potcar/POTCAR.allElement +165 -0
  75. data/test/potcar/POTCAR.dummy +3 -0
  76. data/test/repeatVasp/Iter2-Nsw2.00/INCAR +35 -0
  77. data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS +6 -0
  78. data/test/repeatVasp/Iter2-Nsw2.00/POSCAR +12 -0
  79. data/test/repeatVasp/Iter2-Nsw2.00/POTCAR +3151 -0
  80. data/test/repeatVasp/test.sh +3 -0
  81. data/test/test_calcinspector.rb +53 -0
  82. data/test/test_calcrepeater.rb +69 -0
  83. data/test/test_calcseries.rb +77 -0
  84. data/test/test_incar.rb +126 -0
  85. data/test/test_kpoints.rb +110 -0
  86. data/test/test_outcar.rb +162 -0
  87. data/test/test_poscar.rb +209 -0
  88. data/test/test_potcar.rb +65 -0
  89. data/test/test_vaspdir.rb +253 -0
  90. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  91. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +27 -0
  92. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  93. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  94. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  95. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  96. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  97. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  98. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +28 -0
  99. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  100. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  101. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  102. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  103. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  104. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  105. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +28 -0
  106. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  107. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  108. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  109. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  110. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  111. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +17 -0
  112. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +28 -0
  113. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +6 -0
  114. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +1436 -0
  115. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +12 -0
  116. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +3151 -0
  117. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  118. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  119. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +28 -0
  120. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  121. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  122. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  123. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  124. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  125. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  126. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +28 -0
  127. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  128. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  129. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  130. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  131. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  132. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  133. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +28 -0
  134. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  135. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  136. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  137. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  138. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  139. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +17 -0
  140. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +28 -0
  141. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +6 -0
  142. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +2025 -0
  143. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +12 -0
  144. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +3151 -0
  145. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  146. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  147. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +28 -0
  148. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +6 -0
  149. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +619 -0
  150. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +12 -0
  151. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +3151 -0
  152. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  153. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  154. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +28 -0
  155. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  156. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  157. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  158. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  159. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  160. data/test/vaspdir/PI/INCAR +28 -0
  161. data/test/vaspdir/PI/KPOINTS +5 -0
  162. data/test/vaspdir/PI/PI12345 +0 -0
  163. data/test/vaspdir/PI/POSCAR +57 -0
  164. data/test/vaspdir/PI/POTCAR +698 -0
  165. data/test/vaspdir/lack-INCAR/KPOINTS +5 -0
  166. data/test/vaspdir/lack-INCAR/POSCAR +57 -0
  167. data/test/vaspdir/lack-INCAR/POTCAR +698 -0
  168. data/test/vaspdir/lack-KPOINTS/INCAR +28 -0
  169. data/test/vaspdir/lack-KPOINTS/POSCAR +57 -0
  170. data/test/vaspdir/lack-KPOINTS/POTCAR +698 -0
  171. data/test/vaspdir/lack-POSCAR/INCAR +28 -0
  172. data/test/vaspdir/lack-POSCAR/KPOINTS +5 -0
  173. data/test/vaspdir/lack-POSCAR/POTCAR +698 -0
  174. data/test/vaspdir/lack-POTCAR/INCAR +28 -0
  175. data/test/vaspdir/lack-POTCAR/KPOINTS +5 -0
  176. data/test/vaspdir/lack-POTCAR/POSCAR +57 -0
  177. data/test/vaspdir/lock/INCAR +28 -0
  178. data/test/vaspdir/lock/KPOINTS +5 -0
  179. data/test/vaspdir/lock/POSCAR +57 -0
  180. data/test/vaspdir/lock/POTCAR +698 -0
  181. data/test/vaspdir/lock/lock +0 -0
  182. data/test/vaspdir/lock-PI/INCAR +28 -0
  183. data/test/vaspdir/lock-PI/KPOINTS +5 -0
  184. data/test/vaspdir/lock-PI/PI12345 +0 -0
  185. data/test/vaspdir/lock-PI/POSCAR +57 -0
  186. data/test/vaspdir/lock-PI/POTCAR +698 -0
  187. data/test/vaspdir/lock-PI/lock +0 -0
  188. data/test/vaspdir/next-try00/CONTCAR +17 -0
  189. data/test/vaspdir/next-try00/INCAR +28 -0
  190. data/test/vaspdir/next-try00/KPOINTS +6 -0
  191. data/test/vaspdir/next-try00/OUTCAR +2025 -0
  192. data/test/vaspdir/next-try00/POSCAR +12 -0
  193. data/test/vaspdir/next-try00/POTCAR +3151 -0
  194. data/test/vaspdir/next-try00/lock +0 -0
  195. data/test/vaspdir/not-yet-ISIF2/INCAR +28 -0
  196. data/test/vaspdir/not-yet-ISIF2/KPOINTS +5 -0
  197. data/test/vaspdir/not-yet-ISIF2/PI17489 +2 -0
  198. data/test/vaspdir/not-yet-ISIF2/PI17736 +2 -0
  199. data/test/vaspdir/not-yet-ISIF2/PI1858 +2 -0
  200. data/test/vaspdir/not-yet-ISIF2/PI1866 +2 -0
  201. data/test/vaspdir/not-yet-ISIF2/PI2059 +2 -0
  202. data/test/vaspdir/not-yet-ISIF2/POSCAR +57 -0
  203. data/test/vaspdir/not-yet-ISIF2/POTCAR +698 -0
  204. data/test/vaspdir/not-yet-ISIF3/INCAR +28 -0
  205. data/test/vaspdir/not-yet-ISIF3/KPOINTS +5 -0
  206. data/test/vaspdir/not-yet-ISIF3/POSCAR +57 -0
  207. data/test/vaspdir/not-yet-ISIF3/POTCAR +698 -0
  208. data/vasputils.gemspec +272 -0
  209. metadata +409 -0
data/test/vaspdir/lock-PI/POTCAR ADDED
@@ -0,0 +1,698 @@
1
+ Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2]
2
+ 12.0000000000000000
3
+ parameters from PSCTR are:
4
+ VRHFIN =Hg: 10s 2d fine mesh CA
5
+ LEXCH = CA
6
+ EATOM = 0.0000 eV, 116.0819 Ry
7
+
8
+ TITEL = US Hg, faked
9
+ LULTRA = T use ultrasoft PP ?
10
+ IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
11
+ RPACOR = -1.000 partial core radius
12
+ POMASS = 200.590; ZVAL = 12.000 mass and valenz
13
+ RCORE = 3.050 outmost cutoff radius
14
+ RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
15
+ ENMAX = 158.977; ENMIN = 119.233 eV
16
+ EAUG = 265.444
17
+
18
+ RCLOC = 2.106 cutoff for local pot
19
+ LCOR = T correct aug charges
20
+ RMAX = 3.657 core radius for proj-oper
21
+ QCUT = -3.000; QGAM = 6.837 optimization parameters
22
+
23
+ Description
24
+ l E TYP RCUT TYP RCUT
25
+ 2 .000 7 2.470 23 3.050
26
+ 2 .000 7 2.470 23 3.050
27
+ 0 .000 15 2.720 23 2.720
28
+ 1 -.200 15 2.720 23 3.050
29
+ END of PSCTR-controll parameters
30
+ local part
31
+ 66.1404096655136868
32
+ .3780632E+03 .3779947E+03 .3777722E+03 .3774015E+03 .3768831E+03
33
+ .3762175E+03 .3754053E+03 .3744474E+03 .3733447E+03 .3720982E+03
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+ .3707094E+03 .3691795E+03 .3675100E+03 .3657028E+03 .3637596E+03
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+ .3616824E+03 .3594732E+03 .3571344E+03 .3546683E+03 .3520774E+03
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+ .3493644E+03 .3465320E+03 .3435831E+03 .3405208E+03 .3373481E+03
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+ .3340683E+03 .3306847E+03 .3272009E+03 .3236204E+03 .3199468E+03
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+ .3161840E+03 .3123358E+03 .3084061E+03 .3043989E+03 .3003185E+03
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+ .2961688E+03 .2919543E+03 .2876791E+03 .2833477E+03 .2789645E+03
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+ .2745338E+03 .2700602E+03 .2655482E+03 .2610023E+03 .2564270E+03
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+ .2518270E+03 .2472068E+03 .2425708E+03 .2379238E+03 .2332701E+03
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+ .2286142E+03 .2239606E+03 .2193137E+03 .2146779E+03 .2100573E+03
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+ .2054563E+03 .2008790E+03 .1963294E+03 .1918115E+03 .1873291E+03
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+ .1828861E+03 .1784861E+03 .1741326E+03 .1698290E+03 .1655786E+03
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+ .1613845E+03 .1572498E+03 .1531772E+03 .1491695E+03 .1452292E+03
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+ .1413586E+03 .1375600E+03 .1338354E+03 .1301867E+03 .1266156E+03
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+ .1231235E+03 .1197118E+03 .1163816E+03 .1131340E+03 .1099697E+03
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+ .1068892E+03 .1038932E+03 .1009818E+03 .9815505E+02 .9541295E+02
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+ .9275521E+02 .9018142E+02 .8769100E+02 .8528323E+02 .8295722E+02
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+ .8071196E+02 .7854627E+02 .7645887E+02 .7444835E+02 .7251316E+02
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+ .7065166E+02 .6886213E+02 .6714271E+02 .6549148E+02 .6390646E+02
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+ .6238558E+02 .6092671E+02 .5952769E+02 .5818630E+02 .5690029E+02
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+ .5566741E+02 .5448536E+02 .5335186E+02 .5226463E+02 .5122138E+02
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+ .5021987E+02 .4925787E+02 .4833317E+02 .4744363E+02 .4658713E+02
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+ .4576162E+02 .4496510E+02 .4419565E+02 .4345141E+02 .4273059E+02
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+ .4203148E+02 .4135245E+02 .4069196E+02 .4004857E+02 .3942089E+02
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+ .3880766E+02 .3820768E+02 .3761986E+02 .3704319E+02 .3647676E+02
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+ .3591974E+02 .3537140E+02 .3483107E+02 .3429820E+02 .3377228E+02
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+ .3325291E+02 .3273974E+02 .3223251E+02 .3173101E+02 .3123509E+02
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+ .3074468E+02 .3025973E+02 .2978025E+02 .2930631E+02 .2883800E+02
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+ .2837544E+02 .2791880E+02 .2746824E+02 .2702397E+02 .2658619E+02
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+ .2615513E+02 .2573102E+02 .2531407E+02 .2490452E+02 .2450257E+02
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+ .2410844E+02 .2372233E+02 .2334439E+02 .2297480E+02 .2261370E+02
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+ .2226118E+02 .2191736E+02 .2158228E+02 .2125599E+02 .2093850E+02
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+ .2062978E+02 .2032978E+02 .2003844E+02 .1975565E+02 .1948127E+02
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+ .1921516E+02 .1895713E+02 .1870697E+02 .1846447E+02 .1822937E+02
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+ .1800141E+02 .1778032E+02 .1756579E+02 .1735753E+02 .1715522E+02
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+ .1374283E+02 .1359990E+02 .1345768E+02 .1331612E+02 .1317523E+02
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+ .1303501E+02 .1289547E+02 .1275666E+02 .1261862E+02 .1248141E+02
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+ .1234511E+02 .1220978E+02 .1207553E+02 .1194243E+02 .1181059E+02
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691
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692
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693
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694
+ -.4677546E-15 -.1068358E-16 .2542350E-16 .3904269E-15 -.1344287E-15
695
+ .2121408E-15 -.4092373E-15 .1494599E-15 .1856105E-15 .1946765E-16
696
+ -.5601971E-15 -.1398921E-15 .2401407E-15 .6576535E-15 -.4843744E-15
697
+ -.1014379E-15 -.1929694E-15 .4166749E-15 -.2768803E-16 -.5096933E-15
698
+ End of Dataset