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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_74_bgbmin.cif
# energy = 1.455610
#FD = 19.43 T-atoms/1000 Angstroms^3

_cell_length_a           10.2809
_cell_length_b           10.2809
_cell_length_c           10.2809
_cell_angle_alpha        114.8249
_cell_angle_beta         114.8249
_cell_angle_gamma        114.8249
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 1.00929 0.57763 0.39183
O O_11_1 0.99150 0.72383 0.25000
O O_11_2 1.03117 0.46883 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.455610

_iza_sc_FrameworkDensity = 19.425599

_iza_sc_avgTD10 = 1076.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 103 137 177 230 282 339 410 484 549 633

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 9 10.280877232 2.004073119 1.009290934 0.577629479 0.391828816 0.991501057 0.723828773 0.250000068 0.468832239 1.455609599
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 49 0

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167-2_1_74 Dupes Run TOTOPOL

CIF file