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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_551670_bgbmin.cif
# energy = 0.715254
#FD = 23.52 T-atoms/1000 Angstroms^3

_cell_length_a           5.2274
_cell_length_b           5.2274
_cell_length_c           37.3394
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15938 0.24798 0.03887
O O_11_1 0.00000 1.00000 0.03176
O O_11_2 0.00000 0.50000 0.05116
O O_11_3 0.30494 0.30494 0.00000
O O_12_1 0.24847 0.07990 0.07434
Si Si2 0.00000 1.00000 0.09958
O O_22_1 0.00000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.715254

_iza_sc_FrameworkDensity = 23.521890

_iza_sc_avgTD10 = 965.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 54 87 124 167 213 257 315 377 447 508 590 
1 4 10 15 28 56 88 126 162 208 264 320 378 437 518 594

loop_
_iza_sc_VertexSymbols
3.10_{6}.4.5.10_{2}.12_{2}
3.5.5.5.12.12

#MMJT_TO_anneal_parms 13 5.227402180 37.339388380 0.159383935 0.247976017 0.038865997 0.099581838 0.031764159 0.051158361 0.304940254 0.248469011 0.079901514 0.074338687 0.000000000 0.715253869
# Graph Descriptor
# 98
# 2
# 0 3 
# 5
# 0 3 0
# 0 4 0
# 0 15 0
# 0 2 1
# 1 9 1

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98_2_551670 Dupes Run TOTOPOL

CIF file