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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_60_bgbmin.cif
# energy = 0.098430
#FD = 22.94 T-atoms/1000 Angstroms^3

_cell_length_a           7.4194
_cell_length_b           7.4194
_cell_length_c           7.4194
_cell_angle_alpha        118.4558
_cell_angle_beta         118.4558
_cell_angle_gamma        118.4558
_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 0.46097 0.46013 0.22734
O O_11_1 0.64912 0.00114 0.00001
O O_11_2 0.31289 0.51795 0.31220

_iza_sc_Energy_eV_TO2 = 0.098430

_iza_sc_FrameworkDensity = 22.937613

_iza_sc_avgTD10 = 59.000

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

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 11 7.419434666 2.067443049 0.460974579 0.460133430 0.227339498 0.649116757 0.001136213 0.000006285 0.312887814 0.517953347 0.312198012 0.098429645
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 10 0
# 0 17 0

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146-2_1_60 Dupes Run TOTOPOL

CIF file