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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_163325_bgbmin.cif
# energy = 0.822738
#FD = 26.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.7586
_cell_length_b           4.1956
_cell_length_c           14.2846
_cell_angle_alpha        90.0000
_cell_angle_beta         35.0825
_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 0.25802 0.18992 0.17251
O O_11_1 0.00000 0.04931 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.20416 0.57200 0.23649
O O_12_2 0.34861 0.07874 0.22675
Si Si2 0.23639 0.77528 0.32623
O O_22_1 0.50000 0.64923 0.25000
O O_22_2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.822738

_iza_sc_FrameworkDensity = 26.516241

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 18 8.758591882 4.195584885 14.284601537 0.612305277 0.258023485 0.189922202 0.172510989 0.236391426 0.775275652 0.326232023 0.049305310 0.204158225 0.572000083 0.236488923 0.348608128 0.078740817 0.226747699 0.649234767 0.822737935
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 6 1
# 1 14 1

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13_2_163325 Dupes Run TOTOPOL

CIF file