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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_37_bgbmin.cif
# energy = 1.763978
#FD = 30.53 T-atoms/1000 Angstroms^3

_cell_length_a           12.8380
_cell_length_b           12.8380
_cell_length_c           12.8380
_cell_angle_alpha        119.4887
_cell_angle_beta         119.4887
_cell_angle_gamma        119.4887
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.86572 0.52273 0.00055
O O_11_1 0.55415 0.44585 0.00000
O O_11_2 0.70749 0.50000 0.29251
O O_11_3 0.73150 0.26850 0.00000
O O_11_4 0.36847 0.01818 0.01818

_iza_sc_Energy_eV_TO2 = 1.763978

_iza_sc_FrameworkDensity = 30.529160

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 111 151 204 261 322 396 473 551 642 745

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 12.838009291 2.085470467 0.865722648 0.522729236 0.000545956 0.445848606 0.292513559 0.268498253 0.368468138 0.018177432 1.763978260
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 40 0
# 0 47 0
# 0 75 0

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166-2_1_37 Dupes Run TOTOPOL

CIF file