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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_20748_bgbmin.cif
# energy = 0.798848
#FD = 27.37 T-atoms/1000 Angstroms^3

_cell_length_a           10.8113
_cell_length_b           11.0811
_cell_length_c           6.8492
_cell_angle_alpha        90.0000
_cell_angle_beta         134.5633
_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 0.17921 0.20379 0.19670
O O_11_1 0.00000 0.12655 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.31230 0.12188 0.20847
O O_12_2 0.38187 0.18224 0.00044
Si Si2 0.50000 0.14073 0.68830
O O_22_1 0.50000 0.22850 0.50000
O O_22_2 0.42884 0.00000 0.62701

_iza_sc_Energy_eV_TO2 = 0.798848

_iza_sc_FrameworkDensity = 27.368411

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539 
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.4.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 20 10.811271025 11.081056605 6.849239106 2.348572354 0.179209259 0.203791555 0.196703187 0.499999878 0.140730134 0.688295988 0.126548827 0.312303768 0.121883462 0.208466847 0.381866350 0.182239358 0.000437420 0.228499463 0.428837216 0.627013281 0.798847980
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 16 0
# 0 7 1
# 0 26 1
# 1 7 1
# 1 18 1

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12_2_20748 Dupes Run TOTOPOL

CIF file