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199_2_558449 Dupes Run TOTOPOL

Structure Data

Name

199_2_558449

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

25.857

UC volume (Å³)

1856.332

avg. TD₁₀

1079

Lattice Parameters

12.290

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 42 73 97 141 178 233 280 349 412 492 563 659
VS T1	3.4.8.8.10_{6}.10_{6}

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_558449_bgbmin.cif
# energy = 0.267274
#FD = 25.86 T-atoms/1000 Angstroms^3

_cell_length_a           12.2900
_cell_length_b           12.2900
_cell_length_c           12.2900
_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 0.35590 0.25541 0.16292
O O_11_1 0.24643 0.32816 0.15487
O O_12_1 0.44627 0.34669 0.20173
O O_12_2 0.40571 0.19763 0.05208
Si Si2 0.49999 0.39281 0.08638
O O_22_1 0.09710 0.42373 0.00005

_iza_sc_Energy_eV_TO2 = 0.267274

_iza_sc_FrameworkDensity = 25.857184

_iza_sc_avgTD10 = 1078.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 42 73 97 141 178 233 280 349 412 492 563 659 
1 4 9 20 42 73 97 141 178 233 280 349 412 492 563 659

loop_
_iza_sc_VertexSymbols
3.4.8.8.10_{6}.10_{6}
3.4.8.8.10_{6}.10_{6}

#MMJT_TO_anneal_parms 19 12.290041212 0.355900239 0.255411961 0.162918864 0.499992171 0.392814312 0.086383220 0.246431565 0.328156973 0.154867186 0.446271041 0.346687643 0.201734550 0.405710789 0.197627514 0.052076708 0.097102684 0.423728805 0.000049826 0.267273516
# Graph Descriptor
# 199
# 2
# 0 0 
# 4
# 0 13 0
# 0 0 1
# 0 6 1
# 1 24 1