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CIF file

# This CIF file was created by TO_anneal version 1.007

data_207_1_913_bgbmin.cif
# energy = 1.495488
#FD = 25.14 T-atoms/1000 Angstroms^3

_cell_length_a           9.8465
_cell_length_b           9.8465
_cell_length_c           9.8465
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 3 2'
_symmetry_Int_Tables_number 207

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39690 0.22008 0.14784
O O_11_1 0.50000 0.17608 0.00000
O O_11_2 0.69154 0.25810 0.12609
O O_11_3 0.50000 0.26805 0.26805

_iza_sc_Energy_eV_TO2 = 1.495488

_iza_sc_FrameworkDensity = 25.140035

_iza_sc_avgTD10 = 1492.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 44 81 129 202 263 331 404 526 642 768 856 979

loop_
_iza_sc_VertexSymbols
3.6.6.6.8.12

#MMJT_TO_anneal_parms 9 9.846497779 0.396898851 0.220083475 0.147835010 0.176075080 0.691544240 0.258095740 0.126092240 0.268047148 1.495487992
# Graph Descriptor
# 207
# 1
# 0 
# 3
# 0 8 0
# 0 16 0
# 0 75 0

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207_1_913 Dupes Run TOTOPOL

CIF file