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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_247182_bgbmin.cif
# energy = 0.943132
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.4975
_cell_length_b           4.2645
_cell_length_c           8.5984
_cell_angle_alpha        90.0000
_cell_angle_beta         128.2834
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17927 0.20388 0.19344
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.33242 0.22107 0.16532
O O_12_2 0.21694 1.03873 0.38139
O O_12_3 0.20798 0.54983 0.29602
Si Si2 0.35612 0.22528 0.00001
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.943132

_iza_sc_FrameworkDensity = 29.265068

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 9.497498495 4.264497691 8.598407960 2.238967647 0.179274380 0.203879547 0.193438767 0.356116407 0.225279693 0.000013416 0.332418357 0.221074232 0.165317781 0.216938927 1.038730566 0.381387538 0.207984322 0.549826015 0.296015866 0.943132119
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 21 1
# 0 23 1
# 1 15 1

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13_2_247182 Dupes Run TOTOPOL

CIF file