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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_6305_bgbmin.cif
# energy = 0.100257
#FD = 24.58 T-atoms/1000 Angstroms^3

_cell_length_a           6.8049
_cell_length_b           6.8049
_cell_length_c           6.0862
_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 0.00000 0.17700 0.00000
O O_11_1 0.17493 0.10068 0.09136
O O_12_1 0.77254 0.05202 0.15447
O O_12_2 0.36587 0.92453 0.33330
Si Si2 0.50118 0.86116 0.15705
O O_22_1 0.45883 0.61713 0.24950

_iza_sc_Energy_eV_TO2 = 0.100257

_iza_sc_FrameworkDensity = 24.582605

_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 6.804917778 6.086210223 0.000000537 0.176998455 0.501182903 0.861158438 0.157049345 0.174926379 0.100679744 0.091363910 0.772542061 0.052021417 0.154473586 0.365867907 0.924527597 0.333304837 0.458828825 0.617134127 0.249498038 0.100257342
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 9 0
# 0 8 1
# 0 13 1
# 1 13 1

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145_2_6305 Dupes Run TOTOPOL

CIF file