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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_22169_bgbmin.cif
# energy = 0.156347
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           5.3166
_cell_length_b           12.5387
_cell_length_c           11.3000
_cell_angle_alpha        90.0000
_cell_angle_beta         156.5702
_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 0.66800 0.00001 0.21223
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.18012 0.09469 0.46367
O O_12_2 0.00090 0.11576 0.61234
Si Si2 0.28398 0.17679 0.61806
O O_22_1 0.00038 0.20868 0.95867

_iza_sc_Energy_eV_TO2 = 0.156347

_iza_sc_FrameworkDensity = 26.708809

_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 5.316554572 12.538676003 11.300040945 2.732665875 0.668004873 0.000009643 0.212230728 0.283981617 0.176792773 0.618056835 0.180122698 0.094690331 0.463669850 0.000902032 0.115762215 0.612340125 0.000377482 0.208681456 0.958665560 0.156347063
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 12 0
# 0 3 1
# 0 13 1
# 1 20 1

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14_2_22169 Dupes Run TOTOPOL

CIF file