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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_521_bgbmin.cif
# energy = 0.021178
#FD = 203.69 T-atoms/1000 Angstroms^3

_cell_length_a           17.5854
_cell_length_b           17.5854
_cell_length_c           17.5854
_cell_angle_alpha        6.4182
_cell_angle_beta         6.4182
_cell_angle_gamma        6.4182
_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 0.64959 0.29257 0.29061
O O_11_1 1.08922 0.75000 0.41078
O O_11_2 0.86565 0.75000 0.63435
O O_11_3 0.96281 0.64907 0.26567

_iza_sc_Energy_eV_TO2 = 0.021178

_iza_sc_FrameworkDensity = 203.694820

_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 17.585435437 0.112017871 0.649594370 0.292566743 0.290605568 0.410778236 0.634348879 0.962809493 0.649074474 0.265667566 0.021178157
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 27 0
# 0 31 0
# 0 51 0

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167-2_1_521 Dupes Run TOTOPOL

CIF file