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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_93_bgbmin.cif
# energy = 1.074142
#FD = 30.12 T-atoms/1000 Angstroms^3

_cell_length_a           4.7058
_cell_length_b           4.7058
_cell_length_c           4.7058
_cell_angle_alpha        99.2695
_cell_angle_beta         99.2695
_cell_angle_gamma        99.2695
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39141 1.00000 0.00000
O O_11_1 0.99979 0.32977 0.32977
O O_11_2 0.90131 0.70634 0.12364

_iza_sc_Energy_eV_TO2 = 1.074142

_iza_sc_FrameworkDensity = 30.115011

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.705842276 1.732579688 0.391406090 0.999999998 0.000001015 0.999794486 0.329767058 0.329766667 0.901314141 0.706338340 0.123640281 1.074142398
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 20 0
# 0 28 0

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146-2_1_93 Dupes Run TOTOPOL

CIF file