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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_538400_bgbmin.cif
# energy = 0.687295
#FD = 25.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.7365
_cell_length_b           9.7365
_cell_length_c           13.3236
_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 0.39221 0.16280 0.04387
O O_11_1 0.29904 0.25000 0.12500
O O_12_1 0.50000 0.12326 0.12500
O O_12_2 0.32189 0.00753 0.02212
O O_12_3 0.24712 0.48883 0.04329
Si Si2 0.32973 0.59207 0.12499
O O_22_1 0.25989 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.687295

_iza_sc_FrameworkDensity = 25.334908

_iza_sc_avgTD10 = 1068.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 62 100 138 177 229 289 354 425 493 571 671 
1 4 10 20 35 63 100 138 181 232 290 355 426 495 576 671

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.12_{48}.6.6_{2}
4.6.4.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 19 9.736537138 13.323600285 0.392208901 0.162797483 0.043869523 0.329733698 0.592074469 0.124985172 0.299039881 0.499999367 0.123259553 0.124995729 0.321889218 0.007530375 0.022123278 0.247116884 0.488833411 0.043285714 0.259892107 0.687295427
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 12 1
# 0 13 1
# 0 15 1
# 1 14 1

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98_2_538400 Dupes Run TOTOPOL

CIF file