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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246513_bgbmin.cif
# energy = 0.082201
#FD = 26.69 T-atoms/1000 Angstroms^3

_cell_length_a           8.0465
_cell_length_b           4.6621
_cell_length_c           8.6929
_cell_angle_alpha        90.0000
_cell_angle_beta         66.8230
_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 0.17565 0.17886 0.00029
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.14128 0.46020 0.11509
O O_12_2 0.30702 0.96529 0.04386
O O_12_3 0.28906 0.69880 0.31164
Si Si2 0.30998 0.65226 0.11948
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.082201

_iza_sc_FrameworkDensity = 26.685742

_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 8.046524460 4.662097151 8.692942076 1.166282033 0.175647180 0.178862304 0.000290307 0.309976975 0.652258540 0.119482101 0.141277667 0.460202772 0.115090001 0.307016309 0.965288359 0.043857647 0.289064173 0.698798148 0.311638080 0.082201413
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 24 1
# 1 17 1

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13_2_246513 Dupes Run TOTOPOL

CIF file