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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1203_bgbmin.cif
# energy = 0.113433
#FD = 24.15 T-atoms/1000 Angstroms^3

_cell_length_a           7.1887
_cell_length_b           8.2015
_cell_length_c           5.6389
_cell_angle_alpha        90.0000
_cell_angle_beta         131.6365
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22260 0.16531 0.38154
O O_11_1 0.00000 0.16124 1.00000
O O_11_2 0.50000 0.16868 0.50000
O O_11_3 0.20250 0.00000 0.52594
O O_12_1 0.18257 0.33384 0.49251
Si Si2 0.34542 0.50000 0.62176
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.113433

_iza_sc_FrameworkDensity = 24.147608

_iza_sc_avgTD10 = 912.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 35 58 84 115 151 192 238 288 343 403 468 538 
1 4 10 21 38 60 86 118 154 194 240 290 346 406 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.10_{4}
4.8.4.8.6.10_{8}

#MMJT_TO_anneal_parms 16 7.188738376 8.201456333 5.638909170 2.297490789 0.222596576 0.165314265 0.381542016 0.345418283 0.621762465 0.161239229 0.168675626 0.202500616 0.525940096 0.182569851 0.333840698 0.492509898 0.113433333
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 7 1
# 1 8 1

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10_2_1203 Dupes Run TOTOPOL

CIF file