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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_784_bgbmin.cif
# energy = 4.352331
#FD = 18.72 T-atoms/1000 Angstroms^3

_cell_length_a           13.6870
_cell_length_b           13.6870
_cell_length_c           13.6870
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05062 0.10423 0.24625
O O_11_1 -0.02298 0.00000 0.25000
O O_11_2 0.12500 0.05960 0.19040
O O_11_3 0.12500 0.10580 0.35580
O O_11_4 -0.05142 0.12500 0.30142

_iza_sc_Energy_eV_TO2 = 4.352331

_iza_sc_FrameworkDensity = 18.720264

_iza_sc_avgTD10 = 416.000

loop_
_iza_sc_CoordinationSequence
1 4 11 12 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
4.5_{4}.5.5.5.5

#MMJT_TO_anneal_parms 8 13.687047021 0.050624243 0.104229891 0.246254791 -0.022976065 0.190396007 0.355801511 0.301423179 4.352330811
# Graph Descriptor
# 214
# 1
# 0 
# 4
# 0 4 0
# 0 24 0
# 0 29 0
# 0 43 0

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214_1_784 Dupes Run TOTOPOL

CIF file