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95_2_8486602 Dupes Run TOTOPOL

Structure Data

Name

95_2_8486602

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

24.677

UC volume (Å³)

648.393

avg. TD₁₀

919

Lattice Parameters

5.413

22.132

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540
VS T1	4.4.4.10_{20}.10_{6}.10_{12}

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_95_2_8486602_bgbmin.cif
# energy = 0.340149
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.4126
_cell_length_b           5.4126
_cell_length_c           22.1323
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42012 0.37573 0.43739
O O_11_1 0.50000 0.49999 0.50000
O O_11_2 0.49995 0.49995 0.62500
O O_12_1 0.35927 0.11328 0.81260
O O_12_2 0.38670 0.14756 0.56243
Si Si2 0.12969 0.07794 0.68755
O O_22_1 0.00029 0.00000 0.75000
O O_22_2 0.00113 0.00113 0.62500

_iza_sc_Energy_eV_TO2 = 0.340149

_iza_sc_FrameworkDensity = 24.676757

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 5.412565443 22.132250829 0.420115151 0.375727247 0.437388388 0.129687852 0.077941466 0.687548992 0.499991593 0.499945984 0.359269417 0.113278812 0.812597318 0.386703851 0.147563827 0.562425832 0.000286295 0.001130518 0.340148558
# Graph Descriptor
# 95
# 2
# 0 0 
# 6
# 0 21 0
# 0 31 0
# 0 10 1
# 0 12 1
# 1 24 1
# 1 28 1