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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_9761_bgbmin.cif
# energy = 0.005892
#FD = 21.65 T-atoms/1000 Angstroms^3

_cell_length_a           7.0568
_cell_length_b           7.0568
_cell_length_c           6.4257
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32'
_symmetry_Int_Tables_number 145

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.71599 0.52653 0.00000
O O_11_1 0.77651 0.47387 0.22830
O O_12_1 0.62933 0.69863 0.02120
O O_12_2 0.70016 0.06957 0.18595
Si Si2 0.52627 0.81062 0.16737
O O_22_1 0.30175 0.77587 0.06278

_iza_sc_Energy_eV_TO2 = 0.005892

_iza_sc_FrameworkDensity = 21.651511

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 7.056753298 6.425730860 0.715992663 0.526532825 0.526270559 0.810617893 0.167371848 0.776508247 0.473865714 0.228295334 0.629331951 0.698632949 0.021198571 0.700156106 0.069565007 0.185948466 0.301753489 0.775867463 0.062783896 0.005891597
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 12 0
# 0 0 1
# 0 17 1
# 1 13 1

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145_2_9761 Dupes Run TOTOPOL

CIF file