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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_2279_bgbmin.cif
# energy = 0.018543
#FD = 17.15 T-atoms/1000 Angstroms^3

_cell_length_a           13.1097
_cell_length_b           12.9832
_cell_length_c           13.7008
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11088 0.12423 0.10890
O O_11_1 0.13119 0.16909 0.00000
O O_11_2 0.11087 0.00000 0.10456
O O_11_3 0.00000 0.16333 0.14751
O O_13_1 0.20077 0.16091 0.18145
Si Si2 0.12295 0.38801 0.39011
O O_22_1 0.16219 0.36357 0.50000
O O_22_2 0.16533 0.50000 0.35545
O O_22_3 0.00000 0.38965 0.38886
O O_23_1 0.16143 0.29896 0.31713
Si Si3 0.25000 0.25000 0.24928

_iza_sc_Energy_eV_TO2 = 0.018543

_iza_sc_FrameworkDensity = 17.152957

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 28 13.109725305 12.983238225 13.700751302 0.110883228 0.124229204 0.108898819 0.122953590 0.388007068 0.390113960 0.249283276 0.131193589 0.169088958 0.110865491 0.104562289 0.163331169 0.147508659 0.200765817 0.160905979 0.181453101 0.162189248 0.363572998 0.165333406 0.355452995 0.389646766 0.388856497 0.161432392 0.298957350 0.317126526 0.018542603
# Graph Descriptor
# 65
# 3
# 0 0 3 
# 8
# 0 20 0
# 0 22 0
# 0 24 0
# 0 0 2
# 1 21 1
# 1 23 1
# 1 24 1
# 1 0 2

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65_3_2279 Dupes Run TOTOPOL

CIF file