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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30248_bgbmin.cif
# energy = 0.420601
#FD = 22.00 T-atoms/1000 Angstroms^3

_cell_length_a           8.7685
_cell_length_b           10.0551
_cell_length_c           10.2261
_cell_angle_alpha        90.0000
_cell_angle_beta         142.7673
_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 0.48833 0.15273 0.69409
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.47408 0.00000 0.61604
O O_12_1 0.49988 0.12309 0.85786
O O_12_2 0.22210 0.25000 0.80951
Si Si2 0.50000 0.18852 1.00000

_iza_sc_Energy_eV_TO2 = 0.420601

_iza_sc_FrameworkDensity = 21.996994

_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 8.768506245 10.055098666 10.226138054 2.491758660 0.488325329 0.152726653 0.694090276 0.188523280 0.474081166 0.616038093 0.499884476 0.123094203 0.857858336 0.222096495 0.249998380 0.809511080 0.420601347
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 0 1
# 0 21 1

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12_2_30248 Dupes Run TOTOPOL

CIF file