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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_5313_bgbmin.cif
# energy = 0.483968
#FD = 26.36 T-atoms/1000 Angstroms^3

_cell_length_a           9.0961
_cell_length_b           15.2783
_cell_length_c           5.4942
_cell_angle_alpha        90.0000
_cell_angle_beta         52.6594
_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 0.02764 0.22762 0.22268
O O_11_1 0.00000 0.17081 1.00000
O O_11_2 0.00000 0.17042 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.37303 0.18908 0.37819
Si Si2 0.39291 0.08385 0.35760
O O_22_1 0.50000 0.07939 1.00000
O O_22_2 0.50000 0.07937 0.50000
O O_22_3 0.23980 0.00000 0.51164

_iza_sc_Energy_eV_TO2 = 0.483968

_iza_sc_FrameworkDensity = 26.356935

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 19 9.096146273 15.278322747 5.494156409 0.919079464 0.027639554 0.227617124 0.222682249 0.392911834 0.083845520 0.357595889 0.170811830 0.170423799 0.373032423 0.189076339 0.378187785 0.079385475 0.079371129 0.239801457 0.511640162 0.483967729
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 24 1
# 1 6 1
# 1 7 1
# 1 18 1

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12_2_5313 Dupes Run TOTOPOL

CIF file