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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_1168_bgbmin.cif
# energy = 1.338367
#FD = 24.67 T-atoms/1000 Angstroms^3

_cell_length_a           6.9156
_cell_length_b           6.9156
_cell_length_c           6.7798
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.22916 0.71911
O O_11_1 0.50000 0.28730 0.50000
O O_11_2 0.46477 0.00000 0.75000
O O_11_3 0.36962 0.36962 0.87500
O O_11_4 0.28107 0.28107 0.37500

_iza_sc_Energy_eV_TO2 = 1.338367

_iza_sc_FrameworkDensity = 24.672457

_iza_sc_avgTD10 = 1261.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 81 116 161 212 266 332 404 480 567 658 753

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{4}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 6.915602116 6.779811056 0.499999999 0.229156668 0.719108941 0.287299314 0.464765174 0.369619862 0.281073031 1.338367494
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 21 0
# 0 24 0
# 0 28 0
# 0 32 0

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91a_1_1168 Dupes Run TOTOPOL

CIF file