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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_10_bgbmin.cif
# energy = 3.163355
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8247
_cell_length_b           5.8247
_cell_length_c           5.8247
_cell_angle_alpha        102.8456
_cell_angle_beta         102.8456
_cell_angle_gamma        102.8456
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.48768 0.48768 0.00352
O O_11_1 0.77677 0.24100 0.03143
O O_11_2 0.76421 0.63574 0.00120

_iza_sc_Energy_eV_TO2 = 3.163355

_iza_sc_FrameworkDensity = 33.332059

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 11 5.824690652 1.794993804 0.487684380 0.487684269 0.003516421 0.776772242 0.240998038 0.031426358 0.764211173 0.635743177 0.001202410 3.163355023
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 14 0
# 0 48 0

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161-2_1_10 Dupes Run TOTOPOL

CIF file