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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_5363_bgbmin.cif
# energy = 0.012194
#FD = 22.48 T-atoms/1000 Angstroms^3

_cell_length_a           6.8446
_cell_length_b           6.8446
_cell_length_c           6.5777
_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 0.20756 0.09133 0.00000
O O_11_1 0.11140 0.97891 0.22032
O O_12_1 0.43707 0.33322 0.03185
O O_12_2 0.66590 0.74210 0.19857
Si Si2 0.44870 0.57457 0.06308
O O_22_1 0.22067 0.53339 0.17570

_iza_sc_Energy_eV_TO2 = 0.012194

_iza_sc_FrameworkDensity = 22.482847

_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 6.844589210 6.577707123 0.207558346 0.091327864 0.448704781 0.574565690 0.063084004 0.111397331 0.978910567 0.220315033 0.437068588 0.333216391 0.031849994 0.665899531 0.742095919 0.198574537 0.220668375 0.533394080 0.175695678 0.012194185
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 9 0
# 0 0 1
# 0 12 1
# 1 13 1

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145_2_5363 Dupes Run TOTOPOL

CIF file