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195_2_20572493 Dupes Run TOTOPOL

Structure Data

Name

195_2_20572493

Type Code

n/a

Spacegroup

195

P 2 3

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

23.642

UC volume (Å³)

1015.166

avg. TD₁₀

1016

Lattice Parameters

10.050

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 41 66 96 128 169 215 262 320 383 444 514 599
VS T1	4.6.5.5_{2}.5.9

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 1.011

data_195_2_20572493_bgbmin.cif
# energy = 0.798744
#FD = 23.64 T-atoms/1000 Angstroms^3

_cell_length_a           10.0503
_cell_length_b           10.0503
_cell_length_c           10.0503
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 3'
_symmetry_Int_Tables_number 195

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43806 0.36103 0.13657
O O_11_1 0.50000 0.50000 0.21328
O O_11_2 0.50000 0.37946 0.00000
O O_12_1 0.27112 0.31985 0.11581
O O_12_2 0.14804 0.51029 0.21930
Si Si2 0.14597 0.41497 0.08839
O O_22_1 0.37259 0.00000 0.00000
O O_22_2 0.23499 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.798744

_iza_sc_FrameworkDensity = 23.641788

_iza_sc_avgTD10 = 1015.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 41 66 96 128 169 215 262 320 383 444 514 599 
1 4 11 22 41 66 96 128 169 215 262 320 383 444 514 599

loop_
_iza_sc_VertexSymbols
4.6.5.5_{2}.5.9
4.6.5.5_{2}.5.9

#MMJT_TO_anneal_parms 17 10.050252584 0.438059465 0.361028592 0.136568490 0.145968207 0.414972564 0.088392550 0.213284615 0.379460205 0.271117862 0.319851916 0.115814439 0.148035473 0.510286250 0.219300479 0.372585298 0.234992397 0.798744222
# Graph Descriptor
# 195
# 2
# 0 0 
# 6
# 0 11 0
# 0 16 0
# 0 0 1
# 0 61 1
# 1 13 1
# 1 22 1