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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_537295_bgbmin.cif
# energy = 0.372649
#FD = 25.65 T-atoms/1000 Angstroms^3

_cell_length_a           8.1502
_cell_length_b           8.1502
_cell_length_c           18.7794
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30125 0.41230 0.10228
O O_11_1 0.20385 0.25000 0.12500
O O_12_1 0.46911 0.33739 0.06568
O O_12_2 0.34513 0.96573 0.07859
O O_12_3 0.16615 0.49115 0.04645
Si Si2 0.42111 0.80988 0.02993
O O_22_1 0.25648 0.74352 0.00000

_iza_sc_Energy_eV_TO2 = 0.372649

_iza_sc_FrameworkDensity = 25.652304

_iza_sc_avgTD10 = 1125.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 40 72 110 148 194 240 292 359 432 505 594 686 
1 4 11 21 37 70 106 142 190 242 293 357 428 505 585 679

loop_
_iza_sc_VertexSymbols
4.6.6.6.6_{2}.6_{4}
4.6.6_{3}.6_{5}.6_{4}.12_{51}

#MMJT_TO_anneal_parms 19 8.150242097 18.779437357 0.301245094 0.412298259 0.102277866 0.421109529 0.809884294 0.029930566 0.203849456 0.469113115 0.337394289 0.065679157 0.345130061 0.965729898 0.078589711 0.166147455 0.491149432 0.046447521 0.743519133 0.372649029
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 7 1
# 0 14 1
# 0 22 1
# 1 22 1

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98_2_537295 Dupes Run TOTOPOL

CIF file