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CIF file

# This CIF file was created by TO_anneal version 1.007

data_147_1_10_bgbmin.cif
# energy = 0.021470
#FD = 15.67 T-atoms/1000 Angstroms^3

_cell_length_a           9.1484
_cell_length_b           9.1484
_cell_length_c           5.2826
_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 0.44128 0.55872 0.25000
O O_11_1 0.23724 0.47449 0.25000
O O_11_2 0.00000 0.50000 0.00000
O O_11_3 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.021470

_iza_sc_FrameworkDensity = 15.670388

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 8 9.148438841 5.282589679 0.441278232 0.558721610 0.249999389 0.237244276 0.474489445 0.250002838 0.021469665
# Graph Descriptor
# 147
# 1
# 0 
# 3
# 0 3 0
# 0 13 0
# 0 14 0

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147_1_10 Dupes Run TOTOPOL

CIF file