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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_120_bgbmin.cif
# energy = 1.380531
#FD = 28.62 T-atoms/1000 Angstroms^3

_cell_length_a           4.8244
_cell_length_b           4.8244
_cell_length_c           4.8244
_cell_angle_alpha        101.2236
_cell_angle_beta         101.2236
_cell_angle_gamma        101.2236
_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 1.00000 0.62573 0.00000
O O_11_1 0.67677 0.98231 0.67326
O O_11_2 0.88079 1.00000 0.28527

_iza_sc_Energy_eV_TO2 = 1.380531

_iza_sc_FrameworkDensity = 28.617723

_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 4.824391485 1.766685498 0.999999891 0.625727614 0.000000037 0.676766888 0.982314194 0.673256759 0.880792114 0.999999989 0.285273115 1.380530954
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 25 0
# 0 30 0

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146-2_1_120 Dupes Run TOTOPOL

CIF file