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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_62_bgbmin.cif
# energy = 2.763185
#FD = 28.30 T-atoms/1000 Angstroms^3

_cell_length_a           7.0590
_cell_length_b           7.0590
_cell_length_c           7.0590
_cell_angle_alpha        21.8141
_cell_angle_beta         21.8141
_cell_angle_gamma        21.8141
_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 0.44569 0.44117 0.24585
O O_11_1 0.00004 0.64911 0.00003
O O_11_2 0.80090 0.79410 0.00014

_iza_sc_Energy_eV_TO2 = 2.763185

_iza_sc_FrameworkDensity = 28.303838

_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 7.059041573 0.380727698 0.445687699 0.441174708 0.245851668 0.000037419 0.649107743 0.000030997 0.800895222 0.794104225 0.000142917 2.763184662
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 10 0
# 0 32 0

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146-2_1_62 Dupes Run TOTOPOL

CIF file