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103_3_5303727 Dupes Run TOTOPOL

Structure Data

Name

103_3_5303727

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

29.841

UC volume (Å³)

804.258

avg. TD₁₀

1237

Lattice Parameters

12.180

5.421

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 68 102 155 214 274 335 404 510 614 702 796
VS T1	4.6_{2}.4.6_{2}.6.12
CS T2	1 4 10 21 41 70 103 153 213 277 339 406 517 616 696 800
VS T2	4.6_{2}.4.6_{2}.6.10_{12}
CS T3	1 4 12 24 40 67 112 165 209 268 349 432 513 595 710 832
VS T3	6.6.6.6.6_{2}.6_{2}

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_5303727_bgbmin.cif
# energy = 0.536398
#FD = 29.84 T-atoms/1000 Angstroms^3

_cell_length_a           12.1803
_cell_length_b           12.1803
_cell_length_c           5.4210
_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 0.19925 0.07307 0.00000
O O_11_1 0.16041 -0.00015 0.24983
O O_12_1 0.21247 0.17441 0.49965
O O_13_1 0.07082 0.33100 0.49933
Si Si2 0.35018 0.19762 0.49915
O O_23_1 0.11084 0.54826 0.49951
O O_23_2 0.39342 0.24469 0.75964
O O_23_3 0.24472 0.39332 0.73849
Si Si3 0.16749 0.42128 0.49914

_iza_sc_Energy_eV_TO2 = 0.536398

_iza_sc_FrameworkDensity = 29.841298

_iza_sc_avgTD10 = 1236.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 67 112 165 209 268 349 432 513 595 710 832 
1 4 10 21 41 68 102 155 214 274 335 404 510 614 702 796 
1 4 10 21 41 70 103 153 213 277 339 406 517 616 696 800

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
4.6_{2}.4.6_{2}.6.12
4.6_{2}.4.6_{2}.6.10_{12}

#MMJT_TO_anneal_parms 28 12.180300017 5.420976972 0.199246877 0.073072540 0.350180061 0.197619716 0.499145089 0.167491033 0.421283339 0.499142458 0.160413654 -0.000148344 0.249834429 0.212466988 0.174414899 0.499651988 0.070816269 0.331004763 0.499328527 0.110837824 0.548263975 0.499510338 0.393424042 0.244685954 0.759636305 0.244717544 0.393320634 0.738489546 0.536397691
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 26 1
# 0 26 2
# 1 6 2
# 1 25 2
# 1 26 2