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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_61_bgbmin.cif
# energy = 3.674319
#FD = 27.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.3213
_cell_length_b           7.3213
_cell_length_c           7.3213
_cell_angle_alpha        118.8369
_cell_angle_beta         118.8369
_cell_angle_gamma        118.8369
_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 0.55889 0.59520 0.39030
O O_11_1 0.16084 0.78840 0.09500
O O_11_2 0.96918 0.93156 0.14372

_iza_sc_Energy_eV_TO2 = 3.674319

_iza_sc_FrameworkDensity = 27.423897

_iza_sc_avgTD10 = 63.000

loop_
_iza_sc_CoordinationSequence
1 4 8 8 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4.4.6_{4}.6_{4}

#MMJT_TO_anneal_parms 11 7.321295021 2.074094648 0.558888288 0.595199894 0.390297379 0.160835697 0.788397943 0.094996226 0.969178551 0.931556132 0.143723239 3.674318930
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 10 0
# 0 27 0

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146-2_1_61 Dupes Run TOTOPOL

CIF file