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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_157_bgbmin.cif
# energy = 0.813410
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.3176
_cell_length_b           3.1658
_cell_length_c           6.3492
_cell_angle_alpha        90.0000
_cell_angle_beta         75.7791
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12398 0.49199 0.31461
O O_11_1 0.12369 0.99175 0.42934
O O_11_2 0.00000 0.49140 0.25000
O O_12_1 0.25056 0.49026 0.12015
Si Si2 0.37823 0.22969 0.05969
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.37660 0.00252 0.31111

_iza_sc_Energy_eV_TO2 = 0.813410

_iza_sc_FrameworkDensity = 33.333328

_iza_sc_avgTD10 = 1698.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 58 102 154 214 284 366 458 558 666 784 914 1054 
1 4 12 31 62 105 158 220 292 372 462 562 672 792 920 1058

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{5}.8_{2}.8_{2}
6.8_{4}.6.8_{4}.6.8_{4}

#MMJT_TO_anneal_parms 20 12.317638880 3.165804915 6.349164271 1.322594067 0.123978981 0.491986934 0.314605105 0.378234622 0.229689174 0.059691144 0.123691385 0.991753284 0.429341467 0.491399984 0.250564111 0.490264034 0.120151905 0.376602256 0.002521992 0.311108838 0.813409600
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 1 0
# 0 3 0
# 0 0 1
# 1 17 1
# 1 21 1

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13_2_157 Dupes Run TOTOPOL

CIF file