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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_43057_bgbmin.cif
# energy = 0.237047
#FD = 24.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.7625
_cell_length_b           12.3233
_cell_length_c           11.4303
_cell_angle_alpha        90.0000
_cell_angle_beta         20.1630
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59194 0.00000 0.08942
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.12497 0.08169 0.82209
O O_12_2 0.19434 0.12429 0.99999
Si Si2 0.28191 0.17823 0.82389
O O_22_1 0.93583 0.21492 0.47238

_iza_sc_Energy_eV_TO2 = 0.237047

_iza_sc_FrameworkDensity = 24.365069

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 6.762472913 12.323329618 11.430278946 0.351911250 0.591939964 0.000001093 0.089422728 0.281906416 0.178233294 0.823893506 0.124968410 0.081685682 0.822090436 0.194342849 0.124290952 0.999994434 0.935829826 0.214922749 0.472375142 0.237047302
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 12 0
# 0 5 1
# 0 13 1
# 1 21 1

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14_2_43057 Dupes Run TOTOPOL

CIF file