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CIF file

# This CIF file was created by TO_anneal version 1.007

data_210_1_440_bgbmin.cif
# energy = 2.146985
#FD = 22.17 T-atoms/1000 Angstroms^3

_cell_length_a           16.2985
_cell_length_b           16.2985
_cell_length_c           16.2985
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 41 3 2'
_symmetry_Int_Tables_number 210

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37982 -0.00660 0.12015
O O_11_1 0.33975 0.06956 0.06953
O O_11_2 0.28398 -0.03398 0.12500
O O_11_3 0.28400 0.12500 -0.03400

_iza_sc_Energy_eV_TO2 = 2.146985

_iza_sc_FrameworkDensity = 22.173009

_iza_sc_avgTD10 = 1234.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 69 110 172 198 268 341 427 471 592 692 796

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.9.9

#MMJT_TO_anneal_parms 9 16.298546209 0.379819530 -0.006601453 0.120153381 0.339749088 0.069555061 0.069528737 -0.033981133 -0.034000175 2.146985026
# Graph Descriptor
# 210
# 1
# 0 
# 3
# 0 10 0
# 0 23 0
# 0 28 0

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210_1_440 Dupes Run TOTOPOL

CIF file