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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248557_bgbmin.cif
# energy = 0.324110
#FD = 26.38 T-atoms/1000 Angstroms^3

_cell_length_a           9.4704
_cell_length_b           4.5140
_cell_length_c           16.8825
_cell_angle_alpha        90.0000
_cell_angle_beta         24.8432
_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 0.02581 0.00000 0.08218
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.03383 0.27904 0.33187
O O_12_2 0.28919 -0.23303 0.23921
O O_12_3 0.33381 1.23296 0.44898
Si Si2 0.38711 0.44902 0.14846
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.324110

_iza_sc_FrameworkDensity = 26.383480

_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 9.470376755 4.514018953 16.882528555 0.433595057 0.025813905 0.000001344 0.082181933 0.387106191 0.449023142 0.148461135 0.033830575 0.279041098 0.331865361 0.289194615 -0.233032017 0.239205797 0.333813271 1.232956191 0.448981126 0.324109906
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 5 1
# 0 15 1
# 1 17 1

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13_2_248557 Dupes Run TOTOPOL

CIF file