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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14148_bgbmin.cif
# energy = 0.013174
#FD = 18.46 T-atoms/1000 Angstroms^3

_cell_length_a           13.1415
_cell_length_b           9.8192
_cell_length_c           5.1175
_cell_angle_alpha        90.0000
_cell_angle_beta         138.9735
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15430 0.09193 0.26592
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.11179 0.25000 0.23876
O O_12_1 0.21933 0.07567 0.09771
O O_12_2 0.28515 0.04249 0.72568
Si Si2 0.35200 0.09221 0.13538
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.40491 0.25000 0.21871

_iza_sc_Energy_eV_TO2 = 0.013174

_iza_sc_FrameworkDensity = 18.456112

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 13.141479713 9.819186189 5.117484479 2.425545961 0.154300662 0.091926471 0.265917017 0.351996296 0.092208153 0.135377324 0.111789805 0.238758053 0.219325447 0.075665335 0.097710609 0.285148523 0.042492890 0.725675423 0.404909388 0.218705106 0.013174098
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 1 1
# 1 13 1
# 1 18 1

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11_2_14148 Dupes Run TOTOPOL

CIF file