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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28433_bgbmin.cif
# energy = 0.661888
#FD = 24.37 T-atoms/1000 Angstroms^3

_cell_length_a           15.5383
_cell_length_b           10.1175
_cell_length_c           10.6493
_cell_angle_alpha        90.0000
_cell_angle_beta         162.8953
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14240 0.15673 0.46678
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.24708 0.00000 0.61427
O O_12_1 0.19166 0.12887 0.99997
O O_12_2 0.31491 0.24994 0.35194
Si Si2 0.50000 0.17976 0.50000

_iza_sc_Energy_eV_TO2 = 0.661888

_iza_sc_FrameworkDensity = 24.370363

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 15.538344275 10.117469396 10.649290326 2.843059848 0.142404197 0.156726673 0.466782900 0.179755652 0.247083914 0.614271596 0.191659136 0.128874665 0.999973018 0.314907923 0.249937691 0.351943089 0.661888112
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 16 0
# 0 18 0
# 0 3 1
# 0 16 1

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12_2_28433 Dupes Run TOTOPOL

CIF file