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199_2_564708 Dupes Run TOTOPOL

Structure Data

Name

199_2_564708

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

12.050

UC volume (Å³)

3983.535

avg. TD₁₀

415

Lattice Parameters

15.852

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240
VS T1	3.6_{2}.4.6_{2}.4.20_{107}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_199_2_564708_bgbmin.cif
# energy = 0.728315
#FD = 12.05 T-atoms/1000 Angstroms^3

_cell_length_a           15.8522
_cell_length_b           15.8522
_cell_length_c           15.8522
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38157 0.50000 0.38157
O O_11_1 0.48188 0.47826 0.36829
O O_12_1 0.37205 0.39827 0.14262
O O_12_2 0.43671 0.36494 0.30133
Si Si2 0.35736 0.35342 0.23512
O O_22_1 0.25493 0.36772 0.25493

_iza_sc_Energy_eV_TO2 = 0.728315

_iza_sc_FrameworkDensity = 12.049506

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240 
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{107}
3.6_{2}.4.6_{2}.4.20_{107}

#MMJT_TO_anneal_parms 19 15.852241018 0.381568309 0.499995811 0.381565535 0.357360798 0.353421704 0.235124618 0.481884616 0.478264967 0.368291173 0.372046442 0.398271330 0.142624864 0.436706766 0.364944135 0.301330632 0.254934330 0.367720396 0.254933005 0.728314711
# Graph Descriptor
# 199
# 2
# 0 0 
# 4
# 0 13 0
# 0 12 1
# 0 13 1
# 1 13 1