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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_12967_bgbmin.cif
# energy = 0.769422
#FD = 31.05 T-atoms/1000 Angstroms^3

_cell_length_a           6.9502
_cell_length_b           6.9502
_cell_length_c           10.6690
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08781 0.22119 0.11917
O O_11_1 0.00000 0.00000 0.11153
O O_11_2 0.00000 0.31586 0.25000
O O_12_1 0.29604 0.18159 0.12167
O O_12_2 0.13754 0.36827 0.00000
Si Si2 0.49913 0.26048 0.10976
O O_22_1 0.50000 0.50000 0.11499
O O_22_2 0.50000 0.18585 0.25000

_iza_sc_Energy_eV_TO2 = 0.769422

_iza_sc_FrameworkDensity = 31.045745

_iza_sc_avgTD10 = 1705.000

loop_
_iza_sc_CoordinationSequence
1 4 11 25 54 108 161 215 289 375 461 558 672 797 919 1056 
1 4 11 24 56 112 150 219 303 369 457 572 680 791 916 1063

loop_
_iza_sc_VertexSymbols
4.5_{2}.8.9_{3}.8.9_{3}
4.5.5.8.5.8

#MMJT_TO_anneal_parms 18 6.950189737 10.669021193 0.087811927 0.221194999 0.119172984 0.499134289 0.260475114 0.109759966 0.111531117 0.315855995 0.296044396 0.181589191 0.121672263 0.137540386 0.368266895 0.000002176 0.114992822 0.185850668 0.769422320
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 13 0
# 0 0 1
# 0 7 1
# 1 4 1
# 1 14 1

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112_2_12967 Dupes Run TOTOPOL

CIF file