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CIF file

# This CIF file was created by TO_anneal version 1.009

data_215_2_65_bgbmin.cif
# energy = 0.176821
#FD = 25.36 T-atoms/1000 Angstroms^3

_cell_length_a           12.3691
_cell_length_b           12.3691
_cell_length_c           12.3691
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 3 m'
_symmetry_Int_Tables_number 215

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50157 0.32891 0.16039
O O_11_1 0.41221 0.41221 0.20657
O O_11_2 0.59976 0.40024 0.10408
O O_11_3 0.55028 0.26288 0.26288
O O_12_1 0.43895 0.24144 0.07885
Si Si2 0.35028 0.17140 0.00456
O O_22_1 0.24560 0.24560 0.00000
O O_22_2 0.30729 0.07571 0.07571
O O_22_3 0.61514 0.11371 0.11371

_iza_sc_Energy_eV_TO2 = 0.176821

_iza_sc_FrameworkDensity = 25.364512

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 22 12.369104016 0.501566691 0.328906142 0.160389859 0.350275497 0.171401520 0.004555777 0.412212171 0.206573555 0.400241796 0.104084687 0.550278057 0.262882638 0.438946223 0.241440769 0.078845322 0.245600905 0.000000023 0.307293840 0.075714872 0.615135286 0.113709002 0.176820768
# Graph Descriptor
# 215
# 2
# 0 0 
# 7
# 0 52 0
# 0 59 0
# 0 70 0
# 0 0 1
# 1 52 1
# 1 70 1
# 1 81 1

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215_2_65 Dupes Run TOTOPOL

CIF file