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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_192398_bgbmin.cif
# energy = 0.234762
#FD = 27.98 T-atoms/1000 Angstroms^3

_cell_length_a           11.0525
_cell_length_b           7.6458
_cell_length_c           15.4241
_cell_angle_alpha        90.0000
_cell_angle_beta         26.0237
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38309 0.11635 0.20601
O O_12_1 0.45733 0.31641 0.18006
O O_12_2 0.15184 0.13344 0.27648
O O_12_3 0.17094 0.49886 0.50000
O O_12_4 0.24522 0.02487 0.37976
Si Si2 0.10399 0.00001 0.06504

_iza_sc_Energy_eV_TO2 = 0.234762

_iza_sc_FrameworkDensity = 27.978588

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 11.052532943 7.645809853 15.424058435 0.454199393 0.383087790 0.116347068 0.206009950 0.103989837 0.000009862 0.065037407 0.457332117 0.316407353 0.180055796 0.151840768 0.133439535 0.276483265 0.170942235 0.498862374 0.499998792 0.245216613 0.024866276 0.379762748 0.234762490
# Graph Descriptor
# 15
# 2
# 0 0 
# 4
# 0 1 1
# 0 5 1
# 0 13 1
# 0 19 1

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15_2_192398 Dupes Run TOTOPOL

CIF file