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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_141880_bgbmin.cif
# energy = 0.106191
#FD = 24.52 T-atoms/1000 Angstroms^3

_cell_length_a           4.6876
_cell_length_b           8.2938
_cell_length_c           9.6237
_cell_angle_alpha        90.0000
_cell_angle_beta         60.6897
_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 0.10918 0.66189 0.05741
O O_11_1 0.00000 0.66360 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.02983 0.18850 0.00000
O O_12_2 0.49999 0.31730 0.45531
Si Si2 0.27098 0.15900 0.07050
O O_22_1 0.00000 0.12757 0.25000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.106191

_iza_sc_FrameworkDensity = 24.521027

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

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 18 4.687566235 8.293830445 9.623684930 1.059235883 0.109181639 0.661892040 0.057410016 0.270981283 0.159001110 0.070502037 0.663599691 0.029827955 0.188499311 0.000002895 0.499994613 0.317304497 0.455308604 0.127568922 0.106190982
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 11 1
# 0 17 1
# 1 3 1
# 1 15 1

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13_2_141880 Dupes Run TOTOPOL

CIF file