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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_94_bgbmin.cif
# energy = 0.147482
#FD = 15.42 T-atoms/1000 Angstroms^3

_cell_length_a           13.8909
_cell_length_b           13.8909
_cell_length_c           13.8909
_cell_angle_alpha        23.0311
_cell_angle_beta         23.0311
_cell_angle_gamma        23.0311
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.39362 0.44276 0.14031
O O_11_1 0.23350 0.16808 0.14958
O O_11_2 0.50000 0.83286 0.16714
O O_11_3 0.69286 0.50000 0.30714

_iza_sc_Energy_eV_TO2 = 0.147482

_iza_sc_FrameworkDensity = 15.422356

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 13.890931992 0.401968540 0.393620139 0.442763192 0.140305519 0.233501629 0.168080090 0.149575989 0.167140172 0.307143487 0.147481647
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 35 0
# 0 42 0

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155-2_1_94 Dupes Run TOTOPOL

CIF file