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CIF file

# This CIF file was created by TO_anneal version 1.009

data_217_2_217_bgbmin.cif
# energy = 0.098495
#FD = 24.07 T-atoms/1000 Angstroms^3

_cell_length_a           15.8596
_cell_length_b           15.8596
_cell_length_c           15.8596
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 3 m'
_symmetry_Int_Tables_number 217

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49999 0.37733 0.12062
O O_11_1 0.43657 0.43657 0.06302
O O_11_2 0.32372 0.06066 0.06066
O O_12_1 0.44228 0.31579 0.17783
O O_12_2 0.42977 0.18849 0.06175
Si Si2 0.37864 0.25207 0.12660
O O_22_1 0.30892 0.30892 0.07672
O O_22_2 0.32945 0.19506 0.19506

_iza_sc_Energy_eV_TO2 = 0.098495

_iza_sc_FrameworkDensity = 24.065525

_iza_sc_avgTD10 = 854.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 53 73 101 139 179 222 278 344 410 472 538 
1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{2}.10_{2}
4.4.6.6.6.8

#MMJT_TO_anneal_parms 21 15.859590337 0.499991771 0.377331026 0.120622814 0.378637971 0.252072030 0.126596208 0.436569781 0.063022739 0.323720359 0.060662961 0.442276260 0.315787778 0.177829286 0.429773733 0.188493013 0.061750275 0.308922487 0.076718333 0.329447485 0.195061548 0.098495443
# Graph Descriptor
# 217
# 2
# 0 0 
# 6
# 0 50 0
# 0 54 0
# 0 0 1
# 0 91 1
# 1 50 1
# 1 67 1

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217_2_217 Dupes Run TOTOPOL

CIF file