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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_5352_bgbmin.cif
# energy = 0.539493
#FD = 21.45 T-atoms/1000 Angstroms^3

_cell_length_a           6.8244
_cell_length_b           6.8244
_cell_length_c           6.9342
_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 0.14273 0.00000 0.00000
O O_11_1 0.09779 0.00002 0.22436
O O_12_1 0.40346 0.04384 0.00001
O O_12_2 0.74128 0.00001 0.23125
Si Si2 0.62441 0.14182 0.14151
O O_22_1 0.55117 0.21065 0.33329

_iza_sc_Energy_eV_TO2 = 0.539493

_iza_sc_FrameworkDensity = 21.452997

_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 6.824441431 6.934233068 0.142733326 0.000000143 0.624413770 0.141820329 0.141512838 0.097787843 0.000015566 0.224359849 0.403462379 0.043842322 0.000008100 0.741280118 0.000006257 0.231252428 0.551174643 0.210651934 0.333294737 0.539493107
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 11 1
# 1 12 1

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145_2_5352 Dupes Run TOTOPOL

CIF file