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62_3_7301865 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301865

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

20.310

UC volume (Å³)

984.763

avg. TD₁₀

799

Lattice Parameters

4.794

12.499

16.435

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T1	4.5.4.5.12_{2}.0
CS T2	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T2	5_{2}.6_{2}.6.6.6.6
CS T3	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T3	4.5.4.5.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
4.41	3.94	0.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301865_bgbmin.cif
# energy = 0.049727
#FD = 20.31 T-atoms/1000 Angstroms^3

_cell_length_a           4.7938
_cell_length_b           12.4992
_cell_length_c           16.4350
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22675 0.13645 0.52601
O O_11_1 0.26900 0.25000 0.57260
O O_12_1 0.19047 -0.03722 0.08468
O O_12_2 -0.08914 0.13674 0.05784
O O_12_3 -0.09831 0.12013 0.50521
Si Si2 0.22276 0.09158 0.07460
O O_23_1 -0.11498 0.14403 0.34772
Si Si3 0.00000 0.25000 0.30108
O O_33_1 0.33745 0.25000 0.28626

_iza_sc_Energy_eV_TO2 = 0.049727

_iza_sc_FrameworkDensity = 20.309563

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.793768126 12.499179329 16.435045161 0.226753257 0.136450675 0.526009639 0.222756702 0.091575614 0.074600538 0.000000885 0.301078907 0.269002089 0.572600088 0.190470092 -0.037216075 0.084681114 -0.089143088 0.136738848 0.057844166 -0.098312604 0.120126396 0.505206183 -0.114976541 0.144025162 0.347721296 0.337447474 0.286255934 0.049727166
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 15 1
# 0 17 1
# 1 5 2
# 2 5 2