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CIF file

# This CIF file was created by TO_anneal version 1.006

data_147_2_30287_bgbmin.cif
# energy = 0.021228
#FD = 19.08 T-atoms/1000 Angstroms^3

_cell_length_a           11.6789
_cell_length_b           11.6789
_cell_length_c           5.3233
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3'
_symmetry_Int_Tables_number 147

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39732 0.06830 0.24822
O O_12_1 0.44968 0.22550 0.25012
O O_12_2 0.52179 0.04447 0.25073
O O_12_3 0.30860 0.31006 0.00332
O O_12_4 0.30931 0.00010 0.49684
Si Si2 0.39735 0.33012 0.25223

_iza_sc_Energy_eV_TO2 = 0.021228

_iza_sc_FrameworkDensity = 19.083907

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 20 11.678866916 5.323311826 0.397321303 0.068299658 0.248222127 0.397346714 0.330122523 0.252228214 0.449680694 0.225503959 0.250118633 0.521788353 0.044468260 0.250725876 0.308599489 0.310063930 0.003324936 0.309309168 0.000102382 0.496841550 0.021227685
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 0 1
# 0 2 1
# 0 15 1
# 0 16 1

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147_2_30287 Dupes Run TOTOPOL

CIF file