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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_785307_bgbmin.cif
# energy = 0.500624
#FD = 31.38 T-atoms/1000 Angstroms^3

_cell_length_a           11.5216
_cell_length_b           2.9148
_cell_length_c           11.3872
_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 0.83145 0.25000
O O_12_1 0.25868 1.06248 0.11901
O O_13_1 0.38124 0.60633 0.25743
Si Si2 0.18129 1.00000 0.00000
O O_22_1 0.11143 0.50000 0.00000
Si Si3 0.50000 0.66375 0.18046
O O_33_1 0.50000 0.17180 0.10837

_iza_sc_Energy_eV_TO2 = 0.500624

_iza_sc_FrameworkDensity = 31.379903

_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 11.521553568 2.914763763 11.387155482 0.831452272 0.181290938 0.663746084 0.180458198 0.258677310 1.062481037 0.119010740 0.381238858 0.606325280 0.257428686 0.111430471 0.171804903 0.108372189 0.500623903
# Graph Descriptor
# 53
# 3
# 1 4 12 
# 4
# 0 0 1
# 0 0 2
# 1 1 1
# 2 1 2

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53_3_785307 Dupes Run TOTOPOL

CIF file