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103_3_3668181 Dupes Run TOTOPOL

Structure Data

Name

103_3_3668181

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

29.037

UC volume (Å³)

826.530

avg. TD₁₀

1296

Lattice Parameters

12.051

5.691

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 48 85 116 165 225 265 351 405 500 596 650 791
VS T1	5_{2}.6.6.6.10.10
CS T2	1 4 12 26 55 78 123 168 208 296 320 436 488 560 719 720
VS T2	5.5.5.5.6_{2}.8
CS T3	1 4 12 24 43 85 114 168 216 257 369 390 506 582 627 845
VS T3	5.5.5.5.8.0

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 1.014

data_103_3_3668181_bgbmin.cif
# energy = 0.855976
#FD = 29.04 T-atoms/1000 Angstroms^3

_cell_length_a           12.0508
_cell_length_b           12.0508
_cell_length_c           5.6915
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20674 0.00000 0.00000
O O_11_1 0.14742 0.02164 0.25004
O O_12_1 0.31049 0.07438 -0.05347
O O_12_2 0.22436 -0.14048 0.05013
Si Si2 0.28248 0.20092 0.02114
O O_23_1 0.37979 0.18899 0.25013
O O_23_2 0.32854 0.29381 -0.16887
Si Si3 0.42855 0.30596 0.30640
O O_33_1 0.49600 0.33253 0.56221

_iza_sc_Energy_eV_TO2 = 0.855976

_iza_sc_FrameworkDensity = 29.037103

_iza_sc_avgTD10 = 1294.667

loop_
_iza_sc_CoordinationSequence
1 4 12 24 43 85 114 168 216 257 369 390 506 582 627 845 
1 4 12 26 55 78 123 168 208 296 320 436 488 560 719 720 
1 4 12 28 48 85 116 165 225 265 351 405 500 596 650 791

loop_
_iza_sc_VertexSymbols
5.5.5.5.8.0
5.5.5.5.6_{2}.8
5_{2}.6.6.6.10.10

#MMJT_TO_anneal_parms 28 12.050774020 5.691517532 0.206736607 0.000000002 0.282483277 0.200924464 0.021139944 0.428547232 0.305962889 0.306397372 0.147423216 0.021635812 0.250041353 0.310487911 0.074380182 -0.053467565 0.224359110 -0.140477568 0.050128380 0.379792202 0.188989007 0.250132269 0.328541324 0.293807686 -0.168869635 0.495995687 0.332526919 0.562208625 0.855975984
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 26 2
# 2 15 2