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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_4679_bgbmin.cif
# energy = 0.003619
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           21.2938
_cell_length_b           12.6292
_cell_length_c           8.4111
_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 0.21441 0.11679 0.17854
O O_11_1 0.24179 0.13162 0.00000
O O_11_2 0.18335 0.00000 0.19492
O O_12_1 0.16165 0.20668 0.21307
O O_12_2 0.27099 0.12850 0.30638
Si Si2 0.16070 0.31520 0.31656
O O_22_1 0.14453 0.28726 0.50000
O O_23_1 0.10771 0.39505 0.24664
Si Si3 0.07107 0.50000 0.30796
O O_33_1 0.00000 0.50000 0.23845
O O_33_2 0.06888 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.003619

_iza_sc_FrameworkDensity = 17.683850

_iza_sc_avgTD10 = 754.600

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 68 99 129 152 192 242 286 326 376 442 
1 4 10 18 29 48 71 95 123 159 197 234 283 331 380 438 
1 4 9 18 32 49 71 99 127 156 197 242 279 329 394 447

loop_
_iza_sc_VertexSymbols
4.4.5.6_{2}.6_{2}.8_{2}
4.4.5.6_{2}.6_{2}.12_{5}
4.5.4.12_{9}.4.12_{9}

#MMJT_TO_anneal_parms 28 21.293757746 12.629219512 8.411130033 0.214408675 0.116787677 0.178543850 0.160701159 0.315204640 0.316555724 0.071066645 0.307958550 0.241791769 0.131618789 0.183353127 0.194923998 0.161647180 0.206682045 0.213072761 0.270994579 0.128501418 0.306376114 0.144530624 0.287256774 0.107707739 0.395054187 0.246640554 0.238451473 0.068875141 0.003619187
# Graph Descriptor
# 65
# 3
# 0 0 19 
# 8
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 21 1
# 1 0 2
# 2 2 2
# 2 13 2

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65_3_4679 Dupes Run TOTOPOL

CIF file