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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246501_bgbmin.cif
# energy = 0.351298
#FD = 27.71 T-atoms/1000 Angstroms^3

_cell_length_a           8.9351
_cell_length_b           4.4912
_cell_length_c           7.7951
_cell_angle_alpha        90.0000
_cell_angle_beta         112.6212
_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 0.19085 0.00000 0.13674
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.31415 0.27043 0.17399
O O_12_2 0.24571 -0.23747 0.01243
O O_12_3 0.21768 0.23596 -0.18751
Si Si2 0.32104 0.43942 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.351298

_iza_sc_FrameworkDensity = 27.706415

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.935055866 4.491156583 7.795080936 1.965611406 0.190850896 0.000000026 0.136744420 0.321038445 0.439424861 0.000000246 0.314147541 0.270431295 0.173988868 0.245710743 -0.237465791 0.012431377 0.217675769 0.235955962 -0.187509035 0.351298383
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 21 1
# 1 17 1

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13_2_246501 Dupes Run TOTOPOL

CIF file