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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_89934_bgbmin.cif
# energy = 0.631441
#FD = 30.55 T-atoms/1000 Angstroms^3

_cell_length_a           6.1911
_cell_length_b           6.1911
_cell_length_c           20.4959
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25896 0.36314 0.04693
O O_11_1 0.23283 0.55917 0.00000
O O_12_1 0.29076 0.53707 0.11051
O O_12_2 0.04145 0.21966 0.06507
Si Si2 0.13242 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.631441

_iza_sc_FrameworkDensity = 30.550194

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 15 6.191067059 20.495864871 0.258956682 0.363144828 0.046927870 0.132419997 0.232833548 0.559167419 0.000000000 0.290762220 0.537071142 0.110513334 0.041448777 0.219661459 0.065068627 0.631440516
# Graph Descriptor
# 122
# 2
# 0 11 
# 3
# 0 10 0
# 0 0 1
# 0 4 1

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122_2_89934 Dupes Run TOTOPOL

CIF file