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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_112_bgbmin.cif
# energy = 1.283218
#FD = 30.18 T-atoms/1000 Angstroms^3

_cell_length_a           4.8156
_cell_length_b           4.8156
_cell_length_c           4.8156
_cell_angle_alpha        104.1214
_cell_angle_beta         104.1214
_cell_angle_gamma        104.1214
_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 0.93665 0.47028 0.00396
O O_11_1 0.97032 0.57116 0.36947
O O_11_2 0.77617 0.97035 0.16448

_iza_sc_Energy_eV_TO2 = 1.283218

_iza_sc_FrameworkDensity = 30.179000

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 4.815594593 1.817261381 0.936654667 0.470282981 0.003956489 0.970319004 0.571162867 0.369465929 0.776165910 0.970345938 0.164477338 1.283217701
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 23 0
# 0 30 0

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146-2_1_112 Dupes Run TOTOPOL

CIF file