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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_948_bgbmin.cif
# energy = 1.434421
#FD = 31.57 T-atoms/1000 Angstroms^3

_cell_length_a           8.4053
_cell_length_b           8.4053
_cell_length_c           8.4053
_cell_angle_alpha        113.2447
_cell_angle_beta         113.2447
_cell_angle_gamma        113.2447
_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 0.96981 0.96981 0.30806
O O_11_1 0.93981 0.75000 0.56019
O O_11_2 0.75000 0.75000 0.25000
O O_11_3 0.59669 0.42201 0.29215

_iza_sc_Energy_eV_TO2 = 1.434421

_iza_sc_FrameworkDensity = 31.567342

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 8.405315164 1.976493349 0.969813009 0.969809039 0.308064548 0.560194422 0.749998449 0.596691577 0.422005180 0.292152601 1.434420738
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 30 0
# 0 34 0
# 0 52 0

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167-2_1_948 Dupes Run TOTOPOL

CIF file