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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_10100_bgbmin.cif
# energy = 0.165350
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           6.8334
_cell_length_b           6.8334
_cell_length_c           6.3902
_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 0.51104 0.37409 0.00000
O O_11_1 0.63208 0.46749 0.23281
O O_12_1 0.24677 0.31898 0.00027
O O_12_2 0.90536 0.34752 0.15524
Si Si2 1.00000 0.17944 0.11689
O O_22_1 0.09140 0.14790 0.33333

_iza_sc_Energy_eV_TO2 = 0.165350

_iza_sc_FrameworkDensity = 23.218690

_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 6.833382173 6.390156393 0.511043063 0.374088352 0.999998899 0.179439672 0.116890108 0.632077416 0.467493478 0.232812144 0.246766812 0.318980793 0.000266588 0.905361394 0.347522592 0.155238716 0.091404283 0.147895161 0.333328613 0.165349735
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 12 0
# 0 6 1
# 0 12 1
# 1 15 1

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145_2_10100 Dupes Run TOTOPOL

CIF file