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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_9927_bgbmin.cif
# energy = 0.045035
#FD = 17.24 T-atoms/1000 Angstroms^3

_cell_length_a           9.8081
_cell_length_b           9.8081
_cell_length_c           12.0602
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00019 0.21161 0.13386
O O_11_1 0.29496 0.50000 0.50000
O O_11_2 0.36369 0.36369 0.31942
O O_11_3 0.13412 0.13412 0.18104
O O_12_1 0.00182 0.36656 0.17133
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.045035

_iza_sc_FrameworkDensity = 17.238736

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 13 9.808092396 12.060227046 0.000193841 0.211605979 0.133860866 0.294955391 0.363690818 0.319418566 0.134118727 0.181043207 0.001820774 0.366559933 0.171326960 0.045035369
# Graph Descriptor
# 121
# 2
# 0 8 
# 4
# 0 22 0
# 0 34 0
# 0 38 0
# 0 0 1

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121_2_9927 Dupes Run TOTOPOL

CIF file