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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_65208_bgbmin.cif
# energy = 0.118222
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           12.7595
_cell_length_b           12.7595
_cell_length_c           12.7595
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17385 0.25308 0.07158
O O_11_1 0.27480 0.17968 0.10642
O O_12_1 0.10077 0.18093 0.00001
O O_12_2 0.50000 0.20243 0.14191
Si Si2 0.49995 0.31231 0.07686
O O_22_1 0.50000 0.40067 0.16826

_iza_sc_Energy_eV_TO2 = 0.118222

_iza_sc_FrameworkDensity = 23.106893

_iza_sc_avgTD10 = 997.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 95 121 165 212 258 318 379 442 502 592 
1 4 12 21 41 67 90 128 168 211 263 321 379 437 521 589

loop_
_iza_sc_VertexSymbols
3.6.5.6.5.6
5.6.5.6.5.6

#MMJT_TO_anneal_parms 19 12.759487417 0.173848124 0.253084091 0.071582440 0.499949168 0.312312917 0.076859687 0.274796617 0.179684190 0.106419711 0.100771429 0.180928814 0.000006143 0.499998443 0.202431934 0.141907085 0.499995053 0.400667836 0.168256392 0.118222087
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 7 0
# 0 6 1
# 0 48 1
# 1 41 1

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205_2_65208 Dupes Run TOTOPOL

CIF file