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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_785317_bgbmin.cif
# energy = 0.759241
#FD = 31.87 T-atoms/1000 Angstroms^3

_cell_length_a           11.4711
_cell_length_b           2.8809
_cell_length_c           11.3928
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.99762 0.25000
O O_12_1 0.25958 0.82792 0.11423
O O_13_1 0.37892 0.23811 0.26148
Si Si2 0.18368 1.00000 0.00000
O O_22_1 0.11252 0.50000 0.00000
Si Si3 0.50000 0.19399 0.18738
O O_33_1 0.50000 -0.31525 0.11078

_iza_sc_Energy_eV_TO2 = 0.759241

_iza_sc_FrameworkDensity = 31.872729

_iza_sc_avgTD10 = 1150.333

loop_
_iza_sc_CoordinationSequence
1 4 12 30 50 78 110 150 194 246 302 366 434 510 590 678 
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672 
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0

#MMJT_TO_anneal_parms 16 11.471092407 2.880883894 11.392825979 0.997618509 0.183677969 0.193994443 0.187381733 0.259579032 0.827921581 0.114232551 0.378917105 0.238109058 0.261483677 0.112519552 -0.315254469 0.110782790 0.759241216
# Graph Descriptor
# 53
# 3
# 1 4 12 
# 4
# 0 0 1
# 0 1 2
# 1 1 1
# 2 1 2

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53_3_785317 Dupes Run TOTOPOL

CIF file