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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246506_bgbmin.cif
# energy = 0.298185
#FD = 26.43 T-atoms/1000 Angstroms^3

_cell_length_a           9.4236
_cell_length_b           4.5079
_cell_length_c           7.9270
_cell_angle_alpha        90.0000
_cell_angle_beta         115.9797
_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 0.18997 0.00000 0.11780
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.29117 0.28232 0.19249
O O_12_2 0.22060 0.76434 0.29326
O O_12_3 0.25007 0.77273 -0.00246
Si Si2 0.31311 0.44752 0.37678
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.298185

_iza_sc_FrameworkDensity = 26.427632

_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 9.423595980 4.507860022 7.927012478 2.024228038 0.189972009 0.000000377 0.117802272 0.313108656 0.447520065 0.376780919 0.291166035 0.282319728 0.192485990 0.220599153 0.764340539 0.293257449 0.250069435 0.772731558 -0.002456020 0.298185112
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 22 1
# 1 18 1

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13_2_246506 Dupes Run TOTOPOL

CIF file