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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_775698_bgbmin.cif
# energy = 0.017149
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           7.1625
_cell_length_b           6.9903
_cell_length_c           17.9842
_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 0.22075 1.00000 0.16159
O O_11_1 0.25000 0.97239 0.25000
O O_11_2 0.00000 1.00507 0.14255
O O_12_1 0.31458 0.82323 0.11875
O O_13_1 0.31563 1.19965 0.13495
Si Si2 0.50000 0.73677 0.07999
O O_23_1 0.50000 0.50824 0.09136
O O_23_2 0.50000 0.20561 0.00715
Si Si3 0.50000 0.27803 0.09236

_iza_sc_Energy_eV_TO2 = 0.017149

_iza_sc_FrameworkDensity = 17.769362

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 7.162457934 6.990277190 17.984222173 0.220748761 0.999999909 0.161591937 0.736766320 0.079990754 0.278034404 0.092359674 0.972387193 1.005070190 0.142548830 0.314580271 0.823232496 0.118752716 0.315634582 1.199648906 0.134947908 0.508244128 0.091359205 0.205607111 0.007150246 0.017149013
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 1 2
# 1 0 2
# 1 7 2

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53_3_775698 Dupes Run TOTOPOL

CIF file