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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_2_bgbmin.cif
# energy = 0.551233
#FD = 15.54 T-atoms/1000 Angstroms^3

_cell_length_a           9.8831
_cell_length_b           9.8831
_cell_length_c           9.8831
_cell_angle_alpha        66.0744
_cell_angle_beta         66.0744
_cell_angle_gamma        66.0744
_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 0.85064 0.61420 0.58853
O O_11_1 0.49887 0.27083 0.25397
O O_11_2 0.88871 0.75000 0.61129
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.551233

_iza_sc_FrameworkDensity = 15.538818

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 9 9.883078478 1.153215855 0.850644183 0.614198620 0.588532798 0.498865997 0.270831257 0.253974302 0.611288013 0.551232600
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 7 0
# 0 29 0
# 0 49 0

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167-2_1_2 Dupes Run TOTOPOL

CIF file