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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_173947_bgbmin.cif
# energy = 0.924808
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           8.7210
_cell_length_b           8.5483
_cell_length_c           9.9856
_cell_angle_alpha        90.0000
_cell_angle_beta         25.4861
_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 0.24081 0.15250 0.18724
O O_11_1 0.00000 0.12589 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.08921 0.28247 0.42014
O O_12_2 0.44714 0.75474 0.11188
Si Si2 0.18109 0.64233 0.25276
O O_22_1 0.00000 0.68881 0.25000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.924808

_iza_sc_FrameworkDensity = 24.975221

_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 18 8.720985789 8.548265800 9.985599986 0.444815804 0.240809862 0.152498538 0.187238800 0.181090515 0.642330022 0.252755289 0.125892851 0.089209073 0.282472768 0.420137324 0.447141191 0.754742109 0.111881948 0.688807147 0.924807987
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 12 1
# 0 17 1
# 1 3 1
# 1 17 1

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13_2_173947 Dupes Run TOTOPOL

CIF file