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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1027_bgbmin.cif
# energy = 0.764453
#FD = 30.59 T-atoms/1000 Angstroms^3

_cell_length_a           5.7382
_cell_length_b           8.1839
_cell_length_c           4.1876
_cell_angle_alpha        90.0000
_cell_angle_beta         94.0203
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19213 0.18002 0.29141
O O_11_1 0.00000 0.20100 1.00000
O O_11_2 0.00000 0.14474 0.50000
O O_11_3 0.32957 0.00000 0.28935
O O_12_1 0.27088 0.34259 0.52673
Si Si2 0.24818 0.50000 0.77151
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.764453

_iza_sc_FrameworkDensity = 30.585943

_iza_sc_avgTD10 = 1315.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 47 82 120 166 221 283 351 423 505 597 695 800 
1 4 12 28 52 85 124 171 224 280 350 427 510 600 692 799

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{3}
6.8.6.8.6_{2}.10_{12}

#MMJT_TO_anneal_parms 16 5.738172638 8.183878426 4.187613416 1.640963598 0.192134126 0.180020834 0.291411548 0.248175839 0.771509721 0.200998007 0.144737911 0.329571060 0.289346999 0.270882264 0.342590099 0.526731312 0.764453392
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 21 0
# 0 0 1
# 1 5 1
# 1 8 1

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10_2_1027 Dupes Run TOTOPOL

CIF file