pyemaps 2.0.0__py3-none-any.whl

pyemaps/__init__.py

@@ -0,0 +1,233 @@
+
+"""
+.. This file is part of pyEMAPS
+ 
+.. ----
+
+.. pyEMAPS is free software. You can redistribute it and/or modify 
+.. it under the terms of the GNU General Public License as published 
+.. by the Free Software Foundation, either version 3 of the License, 
+.. or (at your option) any later version..
+
+.. pyEMAPS is distributed in the hope that it will be useful,
+.. but WITHOUT ANY WARRANTY; without even the implied warranty of
+.. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+.. GNU General Public License for more details.
+
+.. You should have received a copy of the GNU General Public License
+.. along with pyEMAPS.  If not, see `<https://www.gnu.org/licenses/>`_.
+
+.. Contact supprort@emlabsoftware.com for any questions and comments.
+
+.. ----
+
+.. Author:     EMLab Solutions, Inc.
+.. Date:       May 07, 2022    
+
+"""
+
+
+from . import __config__
+# explicit numberic representation of pyEMAPS package type
+# TYPE_FREE, TYPE_FULL, TYPE_UIUC defiend by the backend module emaps
+from emaps import PKG_TYPE, TYPE_FREE, TYPE_FULL, TYPE_UIUC
+
+#--------------from diffraction extension module------------------------
+try:
+    from emaps import dif
+except ImportError:
+    raise Exception('No diffraction module found')
+else:
+    PKG_TYPE = dif.get_pkgtype()
+#--------------defaults from the backend for simulation control parameters
+    # Default excitation from backend: DEF_EXCITATION (low, high)
+    # Default gmax from backend: DEF_GMAX  
+    # Default bmin from backend: DEF_BMIN  
+    # Default intensity from backend: DEF_INTENSITY (low, high)
+    # Default gctl from backend: DEF_GCTL  
+    # Default zctl from backend: DEF_ZCTL
+#------------------------------------------------------------------------
+    (sgmn, 
+     sgmx, 
+     DEF_GMAX, 
+     DEF_BMIN, 
+     intc, 
+     intz, 
+     DEF_GCTL, 
+     DEF_ZCTL, 
+     DEF_MODE) = dif.get_sim_defs()
+
+    DEF_EXCITATION= (sgmn, sgmx)
+    DEF_INTENSITY = (intz, intc)
+    XMAX = 75  # set in dif backend as constant for now, may need to change to variable that can be set by users
+    YMAX = 75  # set in dif backend, same as the above
+
+#-------------- defaults from backend for sample controls---------------
+    # Default starting zone setting: DEF_ZONE
+    # Default tilt: DEF_TILT (x, y)
+    # Default xaxis: DEF_XAXIS
+#------------------------------------------------------------------------
+    zn0, zn1, zn2, tlt0, xax0 = dif.get_sam_defs()
+    DEF_ZONE= (zn0, zn1, zn2)
+    DEF_TILT =(tlt0, tlt0)
+    DEF_XAXIS = (xax0, xax0, xax0)
+
+#-------------- defaults from backend for microscope controls-----------
+    # Default hight voltage setting: DEF_KV
+    # Default camera length: DEF_CL (x, y)
+    # Default deflection: DEF_DEFL
+    # Default normal disk size: DEF_NORM_DSIZE
+    # Default CBED disk size: DEF_CBED_DS
+    # Default disk size: DEF_DS_LIMITS (min, max)
+#------------------------------------------------------------------------
+
+    DEF_DEFL = (tlt0, tlt0)
+    (DEF_CL, 
+     DEF_KV, 
+     DEF_NORM_DSIZE, 
+     DEF_CBED_DSIZE, 
+     dmin, 
+     dmax) = dif.get_mic_defs()
+
+    DEF_DSIZE_LIMITS = (dmin, dmax)
+    
+#------------------------Pyemaps Helper Modules---------------------------------
+
+from emaps import spgseek
+from emaps import sct
+
+#------------------------Crystal Structure Factor Module------------------------
+try:
+    from emaps import csf
+
+except ImportError as e:
+    pass
+
+
+#------------------------Powder Diffraction Module------------------------------
+try:
+    from emaps import powder
+
+except ImportError as e:
+    pass
+
+#------------------------Dynamic Diffraction Module----------------------------
+
+try:
+    from emaps import bloch
+    
+except ImportError as e:
+    raise Exception('No diffraction module found')
+else:
+
+    TY_NORMAL = 0 # Normal Bloch Image type
+    TY_LACBED = 1 # Large angle Bloch image type
+    th_start, th_end, th_step = bloch.get_sam_defs()
+    
+    DEF_THICKNESS = (th_start, th_end, th_step)
+  
+    (DEF_SAMPLING, 
+     DEF_PIXSIZE, 
+     DEF_DETSIZE, 
+     MAX_DEPTH, 
+     DEF_OMEGA) = bloch.get_sim_defs()
+    DEF_APERTURE = bloch.get_mic_defs()
+
+#------------------------Stereodiagram Module--------------------------------
+try:
+    from emaps import stereo
+    
+except ImportError as e:
+    raise Exception('No stereo module found')
+else:
+    pass
+
+
+#------------------Crystal Constructor Module--------------------------------
+try:
+    from emaps import mxtal
+    
+except ImportError as e:
+    raise Exception('No mxtal module found')
+else:
+
+    ID_MATRIX = [[1,0,0], [0,1,0], [0,0,1]]
+    MLEN = 10 
+    DEF_TRSHIFT = [0,0,0]
+    DEF_CELLBOX = [[0,0,0], [3,3,3]]
+    DEF_XZ = [[1,0,0], [0,0,1]]
+    DEF_ORSHIFT = [0, 0, 0] # Origin shift
+    DEF_LOCASPACE = [0, 0, 0] # location in A Space
+
+#--------------Wrapper classes around diffraction extensions---------------
+from .errors import *
+
+#---------Microscope control data classes handling data properties----------
+from .emcontrols import EMControl as EMC
+from .emcontrols import SIMControl as SIMC
+
+#---------Diffraction classes handling diffraction pattern data-------------
+from .kdiffs import diffPattern as DP
+from .kdiffs import Diffraction as DPList
+from .ddiffs import BlochImgs as BImgList
+
+#--------------Crystal Classes and subclasses-------------------------------
+from .crystals import Cell, Atom, SPG, Crystal
+try:
+    from .kdiffs import XMAX, YMAX
+except ImportError as e:
+    print(f'Error importing kinematic constants: {e}')
+
+#--------------Pyemaps Display Functions-------------------------------------
+from .display import showDif, showBloch, showStereo, plot2Powder
+
+if PKG_TYPE != TYPE_FREE:
+    #------------------Diffraction Database Generator - paid package only---------------------------
+    try:
+        from emaps import dpgen
+        from emaps import stem4d
+        
+    except ImportError as e:
+        print(f'Failure to import 4DSTEM modules: {e}')
+        print(f'4DSTEM feature are not available. Contact support@emlabsoftware if issue persistes')
+    else:
+        E_INT = stem4d.E_INT 
+        EM_INT = stem4d.EM_INT
+
+        E_FLOAT = stem4d.E_FLOAT
+        EM_FLOAT = stem4d.EM_FLOAT
+
+        E_DOUBLE = stem4d.E_DOUBLE
+        EM_DOUBLE = stem4d.EM_DOUBLE
+
+        MAX_IMAGESIZE = stem4d.MAX_IMAGESIZE
+        MIN_IMAGESIZE = stem4d.MIN_IMAGESIZE
+        MAX_IMAGESTACK = stem4d.MAX_IMAGESTACK
+        MIN_IMAGESTACK = 1
+        DEF_FILTER_THRESHOLD = 0.2                       
+        DEF_SEARCH_THRESHOLD = 0.825
+        DEF_RMIN = 7
+        DEF_BOXSIZE = 10
+        DEF_CC = stem4d.cvar.edc.cc      #default value from backend
+        DEF_SIGMA = stem4d.cvar.edc.sigma
+        DEF_ICENTER = stem4d.cvar.edc.get_center()
+        DEF_XSCALE = 1
+        DEF_TSCALE = 2
+
+        E_SH = 0
+        E_RAW = 1
+        E_NPY = 2
+
+        # --------image loading mode -------
+        #  allowing users to handle memory needs depending on size of the images
+        EL_ONE = 1  #STEM4D image loading one stack at a time - designed for processing single image at a time
+        EL_MORE = 2 #STEM4D image loading all stacks at once - designed for processing large amount of images
+
+        # -------image handling class for 4dstem or 4DSTEM features ------ 
+        # "stem4d" for programming purposes - so named due to the fact that 
+        # python not allowing numeric starting letter for variables such as 4dstem  
+        from emaps.stem4d import send, ediom
+        try:
+            from .stackimg import StackImage
+        except ImportError as e:
+            print(f'Error importing image module: {e}. The 4D STEM module not available')

pyemaps/__main__.py

@@ -0,0 +1,219 @@
+'''
+.. This file is part of pyEMAPS
+ 
+.. ----
+
+.. pyEMAPS is free software. You can redistribute it and/or modify 
+.. it under the terms of the GNU General Public License as published 
+.. by the Free Software Foundation, either version 3 of the License, 
+.. or (at your option) any later version..
+
+.. pyEMAPS is distributed in the hope that it will be useful,
+.. but WITHOUT ANY WARRANTY; without even the implied warranty of
+.. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+.. GNU General Public License for more details.
+
+.. You should have received a copy of the GNU General Public License
+.. along with pyEMAPS.  If not, see `<https://www.gnu.org/licenses/>`_.
+
+.. Contact supprort@emlabsoftware.com for any questions and comments.
+
+.. ----
+
+.. Author:     EMLab Solutions, Inc.
+.. Date:       May 07, 2022    
+
+'''
+
+rel_stage = 'Stable'
+pyemaps_samples_dir = 'pyemaps_samples'
+
+def copy_samples():
+    '''
+    Copies sample code from package directory to current diretory 
+    for easy access.
+    '''
+    import os, sys
+    import shutil
+
+    curr_dir = os.getcwd()
+    
+    q = str(f"Copy pyemaps samples into {pyemaps_samples_dir} in current directory?\n ")
+    
+    inp = input(q +"[Y/n] ")
+
+    if inp and not inp.lower().strip()[:1] == "y":
+        print("No sample code is copied!")
+        sys.exit(1)
+
+    curr_samples_dir = os.path.join(curr_dir, pyemaps_samples_dir)
+
+    if not os.path.exists(curr_samples_dir):
+        os.makedirs(curr_samples_dir)
+    
+    pyemaps_pkgdir = os.path.dirname(os.path.abspath(__file__))
+    pkg_samples_dir = os.path.join(pyemaps_pkgdir, "samples")
+
+    for file_name in os.listdir(pkg_samples_dir):
+        
+        if file_name == 'si_pyemaps.py':
+            continue
+        source = os.path.join(pkg_samples_dir, file_name)
+        destination = os.path.join(curr_samples_dir, file_name)
+        
+        if os.path.isfile(source):
+            shutil.copy(source, destination)
+            print(f'Copied sample code: {file_name} in pyemaps package to {destination}')
+
+    print(f'Run sample code by typing: \"python pyemaps_samples\\<sample>\"')
+
+def is_alphanumeric_with_dash(s, slen):
+    """
+    For paid package with full version of simulation backend module with 4DSTEM features, 
+    license token validation done here. More validation in the backend as well.
+
+    """
+    import re
+    
+    pattern = r'^[A-Za-z0-9-]+$'
+    return bool(re.match(pattern, s) and len(s) == slen)
+
+def main():
+    """
+    Liveness test and other information of pemaps package run on command line.
+
+    Usage:
+        pyemaps -s (--sample)
+        pyemaps -c (--copyright)
+        pyemaps -cp (--copysamples)
+        pyemaps -v (--version)
+        pyemaps -l (--license) <trial|info|license token>
+
+        To get help on all options, use:
+        pyemaps -h (--help) 
+    """
+    
+    try:
+        from .samples.si_pyemaps import run_si_sample
+        
+        from emaps import PKG_TYPE, TYPE_FREE, TYPE_FULL, TYPE_UIUC
+        
+    except ImportError as e:
+        print(f"Error: importing built-in sample and pyemaps constants from backend: {e}")
+        
+    import argparse
+    import datetime
+    from importlib.metadata import version as dist_version
+
+    parser = argparse.ArgumentParser(description="pyEMAPS command line tool.",  
+                                     formatter_class=argparse.RawTextHelpFormatter)
+    
+    parser.add_argument("-c", 
+                        "--copyright", 
+                        default=False, 
+                        action='store_true',
+                        help="display pyEMAPS copyrights.", 
+                        required=False)
+    parser.add_argument("-cp", 
+                        "--copysamples", 
+                        default=False, 
+                        action='store_true',
+                        help="copy sample code into current working directory.", 
+                        required=False)
+    
+    if PKG_TYPE != TYPE_FREE:
+        parser.add_argument("-l", 
+                            "--license", 
+                            nargs='?', 
+                            const='info',   
+                            default=None,   
+                            metavar='trial|info|<LICENSE_ACTIVATION_TOKEN>',
+                            help="""activate license for full package with 4D STEM features. Options are:
+- trial: to activate a trial license, this option requires internet connection.
+- info: to display current license details, no internet connection is needed.
+- <LICENSE_ACTIVATION_TOKEN>: to activate license with license token with or without internet**.
+The token is obtained from EMLab Solutions, Inc. by writing to support@emlabsoftware.com.
+**No internet is required after license is activated, as all functions including license check are local.""", 
+                            required=False
+                            )
+    parser.add_argument("-s", 
+                        "--sample",
+                        default=False, 
+                        action='store_true',
+                        help="run basic pyEMAPS sample code, serving as pyEMAPS liveness test.", 
+                        required=False)
+    parser.add_argument("-v", 
+                        "--version", 
+                        default=False, 
+                        help="display pyEMAPS version.", 
+                        action='store_true',
+                        required=False)
+   
+    try:
+        args = parser.parse_args()
+    except argparse.ArgumentTypeError as e:
+        parser.print_help()
+        exit(1)
+
+    ver = dist_version("pyemaps") + str(f" {rel_stage}").lower()
+    
+    copyrit = ['PyEMAPS - Transmission Electron Diffraction Simulations In Python']
+    copy1 = '© 2021-' + datetime.date.today().strftime('%Y') + ' EMLab Solutions, Inc. All rights reserved.'
+    
+    vers = 'Version ' + ver
+    if PKG_TYPE == TYPE_UIUC:
+        vers = "Version " + ver +" for use exclusively at University of Illinois at Urbana Champaign." 
+    
+    if PKG_TYPE == TYPE_FULL:
+        vers = "Version " + ver +" with 4DSTEM." 
+
+    copyrit.append(copy1)
+    scopyrit = '\n'.join(copyrit)
+
+    if args.version:
+        print(f'pyEMAPS {vers.lower()}')
+        exit(0)
+    elif args.copyright: 
+        print(scopyrit)
+        exit(0)  
+    else:
+        copyrit.append(vers)
+        copyrit.append('--------------------------------')
+        print('\n'.join(copyrit)) 
+          
+        if args.copysamples:
+            copy_samples()
+            exit(0)
+        
+        if args.sample:
+            run_si_sample()
+            exit(0)
+        
+        if args.license is not None and PKG_TYPE != TYPE_FREE:
+            
+            from emaps import stem4d
+            
+            lic_option = args.license
+            if lic_option is not None:
+                lic_option_new = lic_option.lower()
+                if lic_option_new == 'info':
+                    ret = stem4d.getLicenseInfo()
+                elif lic_option_new == 'trial': 
+                    ret = stem4d.activate_license_once()
+                
+                elif is_alphanumeric_with_dash(lic_option, stem4d.LICENSE_TOKEN_LENGTH): 
+                    ret = stem4d.activate_license_bytoken_once(lic_option)
+                else:
+                    print(f'Error: license activation token: {lic_option} is invalid!')
+                    exit(1)
+            else:
+                print(f'Error: license activation token: {lic_option} is invalid!')
+                exit(1)
+            
+            if ret != 0:
+                exit(1)
+
+        exit(0)
+
+if __name__ == '__main__':
+    main()  

pyemaps/__version__.py

@@ -0,0 +1 @@
+__version__ = "2.0.0"

pyemaps/cdata/Aluminium.xtl

@@ -0,0 +1,4 @@
+crystal Aluminium: dw = iso
+cell 4.0493 4.0493 4.0493 90.0000 90.0000 90.0000
+atom al 0.000000 0.000000 0.000000 0.7806 1.000000
+spg 225 1

pyemaps/cdata/AluminiumOxide.xtl

@@ -0,0 +1,5 @@
+crystal AluminiumOxide: dw = uij
+cell 4.76020 4.76020 12.99300 90.000 90.000 120.000
+atom al#1 0.000000 0.000000 0.352165 0.0027 0.0027 0.0029 0.0014 0.0000 0.0000 1.00000
+atom o#1 0.306258 0.000000 0.250000 0.0033 0.0033 0.0036 0.0016 0.0002 0.0000 1.00000
+spg 167 1

pyemaps/cdata/Aluminium_FCC.xtl

@@ -0,0 +1,4 @@
+crystal Aluminium_FCC: dw = iso
+cell 4.0493 4.0493 4.0493 90.0000 90.0000 90.0000
+atom al 0.000000 0.000000 0.000000 0.7806 1.000000
+spg 225 1

pyemaps/cdata/BariumTitanate_180k.xtl

@@ -0,0 +1,6 @@
+crystal BariumTitanate_180k: dw = uij
+cell 4.00430 4.00430 4.00430 89.855 89.855 89.855
+atom ba#0 0.000000 0.000000 0.000000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom ti#0 0.487000 0.487000 0.487000 0.0036 0.0036 0.0036 0.0004 0.0004 0.0004 1.00000
+atom o#0 0.509200 0.509200 0.018900 0.0040 0.0040 0.0012 0.0004 0.0010 0.0010 1.00000
+spg 160 2

pyemaps/cdata/BariumTitanate_270k.xtl

@@ -0,0 +1,7 @@
+crystal BariumTitanate_270k: dw = uij
+cell 3.98740 5.67510 5.69010 90.000 90.000 90.000
+atom ba#0 0.000000 0.000000 0.000000 0.0049 0.0106 0.0100 0.0000 0.0000 0.0000 1.00000
+atom ti#0 0.500000 0.000000 0.516900 0.0026 0.0042 0.0035 0.0000 0.0000 0.0000 1.00000
+atom o#1 0.000000 0.000000 0.401000 0.0047 0.0060 0.0055 0.0000 0.0000 0.0000 1.00000
+atom o#2 0.500000 0.256000 0.248600 0.0027 0.0025 0.0063 0.0000 0.0000 0.0031 1.00000
+spg 38 1

pyemaps/cdata/BariumTitanate_Tetra.xtl

@@ -0,0 +1,7 @@
+crystal BariumTitanate_Tetra: dw = uij
+cell 3.99880 3.99880 4.02220 90.000 90.000 90.000
+atom ba#0 0.000000 0.000000 0.000000 0.1960 0.1960 0.1960 0.0000 0.0000 0.0000 1.00000
+atom ti#0 0.500000 0.500000 0.502100 0.0180 0.0180 0.0180 0.0000 0.0000 0.0000 1.00000
+atom o#1 0.500000 0.500000 -0.015300 0.0170 0.0170 0.0170 0.0000 0.0000 0.0000 1.00000
+atom o#2 0.500000 0.000000 0.513000 0.0110 0.0110 0.0110 0.0000 0.0000 0.0000 1.00000
+spg 99 1

pyemaps/cdata/BiMnO3.xtl

@@ -0,0 +1,27 @@
+crystal BiMnO3: dw = uij
+cell 15.50300 5.49390 11.11500 90.000 90.000 90.000
+atom bi#1 0.000000 0.017700 0.128490 0.0048 0.0302 0.0096 0.0000 0.0000 0.0125 1.00000
+atom bi#2 0.000000 0.470200 -0.130790 0.0075 0.0075 0.0075 0.0000 0.0000 0.0000 1.00000
+atom bi#3 0.000000 0.526800 -0.624890 0.0090 0.0090 0.0090 0.0000 0.0000 0.0000 1.00000
+atom bi#4 -0.245360 -0.031400 0.118310 0.0040 0.0040 0.0040 0.0000 0.0000 0.0000 1.00000
+atom bi#5 -0.253150 0.477100 -0.120710 0.0140 0.0233 0.0085 0.0029 -0.0065 0.0044 1.00000
+atom bi#6 0.000000 0.977400 -0.365200 0.0093 0.0210 0.0119 0.0001 0.0000 0.0000 1.00000
+atom mn#7 0.123400 0.493700 -0.373300 0.0043 0.0043 0.0043 0.0000 0.0000 0.0000 1.000
+atom mn#8 -0.124300 0.014900 -0.122600 0.0032 0.0032 0.0032 0.0000 0.0000 0.0000 1.000
+atom mn#9 -0.373400 0.009700 -0.124100 0.0049 0.0049 0.0049 0.0000 0.0000 0.0000 1.000
+atom mn#1 -0.125900 -0.492600 0.127900 0.0053 0.0053 0.0053 0.0000 0.0000 0.0000 1.000
+atom o#1 0.153100 0.720000 -0.500500 0.0150 0.0150 0.0150 0.0000 0.0000 0.0000 1.00000
+atom o#2 0.000000 0.554000 -0.404000 0.0120 0.0120 0.0120 0.0000 0.0000 0.0000 1.00000
+atom o#3 0.246700 0.441000 -0.334000 0.0100 0.0100 0.0100 0.0000 0.0000 0.0000 1.00000
+atom o#4 -0.107100 -0.311000 0.270800 0.0190 0.0190 0.0190 0.0000 0.0000 0.0000 1.00000
+atom o#5 -0.154000 0.268000 0.000900 0.0160 0.0160 0.0160 0.0000 0.0000 0.0000 1.00000
+atom o#6 0.000000 -0.528000 0.107000 0.0290 0.0290 0.0290 0.0000 0.0000 0.0000 1.00000
+atom o#7 -0.133200 -0.195000 0.024900 0.0100 0.0100 0.0100 0.0000 0.0000 0.0000 1.00000
+atom o#8 -0.097400 0.763000 -0.240800 0.0130 0.0130 0.0130 0.0000 0.0000 0.0000 1.00000
+atom o#9 -0.098000 0.270000 -0.243000 0.0250 0.0250 0.0250 0.0000 0.0000 0.0000 1.00000
+atom o#10 -0.245400 0.062000 -0.157000 0.0130 0.0130 0.0130 0.0000 0.0000 0.0000 1.00000
+atom o#11 0.000000 0.041000 -0.075000 0.0150 0.0150 0.0150 0.0000 0.0000 0.0000 1.00000
+atom o#12 -0.383500 0.708000 -0.236000 0.0340 0.0340 0.0340 0.0000 0.0000 0.0000 1.00000
+atom o#13 -0.356400 -0.194000 0.012100 0.0110 0.0110 0.0110 0.0000 0.0000 0.0000 1.00000
+atom o#14 -0.500000 0.070000 -0.088000 0.0200 0.0200 0.0200 0.0000 0.0000 0.0000 1.00000
+spg 31 1

pyemaps/cdata/Boron_Tetra.xtl

@@ -0,0 +1,8 @@
+crystal Boron_Tetra: dw = uij
+cell 8.75000 8.75000 5.06000 90.000 90.000 90.000
+atom b#1 0.325400 0.087900 0.399500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom b#2 0.226800 0.081500 0.088000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom b#3 0.122000 0.122000 0.382500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom b#4 0.246000 0.246000 0.584000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom b#5 0.000000 0.000000 0.000000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+spg 134 1

pyemaps/cdata/CadmiumSelenide_Hex.xtl

@@ -0,0 +1,5 @@
+crystal CadmiumSelenide_Hex: dw = uij
+cell 4.29900 4.29900 7.01000 90.000 90.000 120.000
+atom cd#1 0.333300 0.666700 0.000000 0.0202 0.0202 0.0206 0.0101 0.0000 0.0000 1.00000
+atom se#1 0.333300 0.666700 0.375960 0.0161 0.0161 0.0163 0.0081 0.0000 0.0000 1.00000
+spg 186 1

pyemaps/cdata/CadmiumSulfide_Cubic.xtl

@@ -0,0 +1,5 @@
+crystal CadmiumSulfide_Cubic: dw = iso
+cell 5.818 5.818 5.818 90.000 90.000 90.000
+atom cd#1 0.000000 0.000000 0.000000 1.39 1.00000
+atom s#1 0.250000 0.250000 0.250000 1.13 1.00000
+spg 216 1

pyemaps/cdata/CadmiumSulfide_Hex.xtl

@@ -0,0 +1,5 @@
+crystal CadmiumSulfide_Hex: dw = uij
+cell 4.13600 4.13600 6.71300 90.000 90.000 120.000
+atom cd#1 0.333300 0.666700 0.000000 0.0174 0.0174 0.0181 0.0087 0.0000 0.0000 1.00000
+atom s#1 0.333300 0.666700 0.377150 0.0144 0.0144 0.0143 0.0072 0.0000 0.0000 1.00000
+spg 186 1

pyemaps/cdata/Chromium_BCC.xtl

@@ -0,0 +1,4 @@
+crystal Chromium_BCC: dw = iso
+cell 2.88600 2.88600 2.88600 90.000 90.000 90.000
+atom cr#0 0.000000 0.000000 0.000000 0.251 1.00000
+spg 229 1

pyemaps/cdata/CoSb3_Skutterudite.xtl

@@ -0,0 +1,5 @@
+crystal CoSb3_Skutterudite: dw = uij
+cell 9.03600 9.03600 9.03600 90.000 90.000 90.000
+atom co#1 0.250000 0.250000 0.250000 0.0042 0.0042 0.0042 0.0000 0.0000 0.0000 1.00000
+atom sb#1 0.000000 0.335200 0.157800 0.0042 0.0073 0.0054 0.0000 0.0000 0.0000 1.00000
+spg 204 1

pyemaps/cdata/CopperOxide.xtl

@@ -0,0 +1,5 @@
+crystal CopperOxide: dw = uij
+cell 4.69270 3.42830 5.13700 90.000 99.546 90.000
+atom cu#1 0.250000 0.246700 0.000000 0.0066 0.0087 0.0058 0.0018 0.0022 0.0000 1.00000
+atom o#1 -0.010400 0.417700 0.260200 0.0062 0.0119 0.0054 -0.0020 0.0031 -0.0005 1.00000
+spg 9 1

pyemaps/cdata/Copper_FCC.xtl

@@ -0,0 +1,4 @@
+crystal Copper_FCC: dw = iso
+cell 3.6150 3.6150 3.6150 90.0000 90.0000 90.0000
+atom cu 0.000000 0.000000 0.000000 0.5505 1.000000
+spg 225 1

pyemaps/cdata/Cu2O_Cuprite.xtl

@@ -0,0 +1,5 @@
+crystal Cu2O_Cuprite: dw = uij
+cell 4.26850 4.26850 4.26850 90.000 90.000 90.000
+atom o#1 0.000000 0.000000 0.000000 0.0188 0.0188 0.0188 0.0000 0.0000 0.0000 1.00000
+atom cu#1 0.250000 0.250000 0.250000 0.0192 0.0192 0.0192 -0.0008 -0.0008 -0.0008 1.00000
+spg 224 1

pyemaps/cdata/Diamond.xtl

@@ -0,0 +1,4 @@
+crystal Diamond: dw = iso
+cell 3.5670 3.5670 3.5670 90.0000 90.0000 90.0000
+atom c 0.125 0.125 0.125 0.1435 1.000000
+spg 227 2

pyemaps/cdata/ErbiumPyrogermanate.xtl

@@ -0,0 +1,9 @@
+crystal ErbiumPyrogermanate: dw = uij
+cell 6.77800 6.77800 12.34000 90.000 90.000 90.000
+atom er#1 0.875590 0.352740 0.135500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom ge#1 0.900370 0.152050 0.619550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom o#1 0.805500 0.194500 0.750000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom o#2 0.076400 -0.033100 0.623600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom o#3 0.063800 0.335500 0.575100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+atom o#4 0.683300 0.144900 0.542700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
+spg 92 1

pyemaps/cdata/FePd_Tetra.xtl

@@ -0,0 +1,5 @@
+crystal FePd_Tetra: dw = iso
+cell 2.72400 2.72400 3.72300 90.000 90.000 90.000
+atom fe#1 0.000000 0.000000 0.000000 0.3000 1.00000
+atom pd#2 0.500000 0.500000 0.500000 0.3000 1.00000
+spg 123 1

pyemaps/cdata/FeS2_Pyrite.xtl

@@ -0,0 +1,15 @@
+crystal FeS2_Pyrite: dw = iso
+cell 5.4170 5.4170 5.4170 90.0000 90.0000 90.0000
+atom fe 0.001000 0.002000 0.003000 0.7 1.000000
+atom fe 0.496600 0.000100 0.503600 0.7 1.000000
+atom fe 0.500100 0.502000 0.001100 0.7 1.000000
+atom fe -0.000600 0.501300 0.503800 0.7 1.000000
+atom s 0.385700 0.383200 0.384000 0.7 1.000000
+atom s 0.114900 0.611400 0.884600 0.7 1.000000
+atom s 0.885400 0.115700 0.614300 0.7 1.000000
+atom s 0.615300 0.886500 0.114100 0.7 1.000000
+atom s 0.615100 0.613200 0.613700 0.7 1.000000
+atom s 0.885400 0.381800 0.114900 0.7 1.000000
+atom s 0.114700 0.885600 0.384100 0.7 1.000000
+atom s 0.385700 0.116100 0.884200 0.7 1.000000
+spg 1 1

pyemaps/cdata/GalliumAntimonide.xtl

@@ -0,0 +1,5 @@
+crystal GalliumAntimonide: dw = iso
+cell 6.09540 6.09540 6.09540 90.000 90.000 90.000
+atom ga#1 0.000000 0.000000 0.000000 0.9388 1.00000
+atom sb#1 0.250000 0.250000 0.250000 0.8043 1.00000
+spg 216 1

pyemaps/cdata/GalliumArsenide.xtl

@@ -0,0 +1,5 @@
+crystal GalliumArsenide: dw = iso
+cell 5.6537 5.6537 5.6537 90.0000 90.0000 90.0000
+atom ga 0.000000 0.000000 0.000000 0.6377 1.000000
+atom as 0.250000 0.250000 0.250000 0.6853 1.000000
+spg 216 1

pyemaps/cdata/GalliumNitride.xtl

@@ -0,0 +1,5 @@
+crystal GalliumNitride: dw = uij
+cell 3.1620 3.1620 5.1420 90.0000 90.0000 120.0000
+atom ga 0.333300 0.666700 0.000000 0.0034 0.0034 0.0033 0 0 0 1.000000
+atom n 0.333300 0.666700 0.377000 0.0039 0.0039 0.0037 0 0 0 1.000000
+spg 186 1

pyemaps/cdata/Germanium.xtl

@@ -0,0 +1,4 @@
+crystal Germanium: dw = iso
+cell 5.6576 5.6576 5.6576 90.0000 90.0000 90.0000
+atom ge 0.125 0.125 0.125 0.60 1.000000
+spg 227 1

pyemaps/cdata/Gold_FCC.xtl

@@ -0,0 +1,4 @@
+crystal Gold_FCC: dw = iso
+cell 4.0789 4.0789 4.0789 90.0000 90.0000 90.0000
+atom au 0.000000 0.000000 0.000000 0.6198 1.000000
+spg 225 1

pyemaps/cdata/IndiumArsenide.xtl

@@ -0,0 +1,5 @@
+crystal IndiumArsenide: dw = iso
+cell 6.05840 6.05840 6.05840 90.000 90.000 90.000
+atom as#1 0.000000 0.000000 0.000000 0.6516 1.00000
+atom in#1 0.250000 0.250000 0.250000 0.9618 1.00000
+spg 216 1