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63_4_19408863 Dupes Run TOTOPOL

Structure Data

Name

63_4_19408863

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.912

UC volume (Å³)

2676.538

avg. TD₁₀

910

Lattice Parameters

11.383

12.312

19.099

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 39 60 84 115 149 192 244 286 327 391 468 538
VS T1	4.7.4.8.4.8
CS T2	1 4 10 21 37 60 86 115 152 191 233 286 340 396 461 527
VS T2	4.6.4.7.8.12
CS T3	1 4 9 19 35 56 86 122 151 182 232 287 341 401 460 519
VS T3	4.6.4.7.4.7

Topological Spheres data

D_i	D_f	D_sf
4.23	1.11	0.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19408863_bgbmin.cif
# energy = 0.206621
#FD = 23.91 T-atoms/1000 Angstroms^3

_cell_length_a           11.3825
_cell_length_b           12.3119
_cell_length_c           19.0990
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12940 0.11906 0.00230
O O_11_1 0.30185 0.50000 0.00000
O O_11_2 0.00000 0.09451 0.02880
O O_12_1 0.17415 0.20789 0.05889
O O_13_1 0.12344 0.17740 -0.07354
Si Si2 0.13976 0.28029 0.12889
O O_22_1 0.00000 0.25870 0.15462
O O_23_1 0.24756 0.25628 0.18361
O O_24_1 0.16505 0.40876 0.11907
Si Si3 0.37490 0.24306 0.14136
O O_33_1 0.50000 0.26373 0.18296
O O_34_1 0.36886 0.11782 0.12196
Si Si4 0.36800 0.00904 0.17035
O O_44_1 0.30493 0.01585 0.25000
O O_44_2 0.50000 -0.01637 0.18460

_iza_sc_Energy_eV_TO2 = 0.206621

_iza_sc_FrameworkDensity = 23.911614

_iza_sc_avgTD10 = 908.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 56 86 122 151 182 232 287 341 401 460 519 
1 4 10 21 37 60 86 115 152 191 233 286 340 396 461 527 
1 4 10 21 37 60 86 115 152 191 233 286 340 396 461 527 
1 4 9 20 39 60 84 115 149 192 244 286 327 391 468 538

loop_
_iza_sc_VertexSymbols
4.6.4.7.4.7
4.6.4.7.8.12
4.6.4.7.8.12
4.7.4.8.4.8

#MMJT_TO_anneal_parms 41 11.382493042 12.311851273 19.098986414 0.129396311 0.119064879 0.002302438 0.139759751 0.280290270 0.128893266 0.374898878 0.243061647 0.141360477 0.368001914 0.009041055 0.170353044 0.301848396 0.094512634 0.028795707 0.174151527 0.207891941 0.058887176 0.123437498 0.177398087 -0.073540869 0.258696169 0.154619800 0.247561395 0.256283768 0.183606536 0.165048234 0.408756889 0.119074084 0.263733180 0.182955438 0.368858935 0.117818793 0.121955712 0.304931321 0.015850788 -0.016374533 0.184595493 0.206621286
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 17 2
# 1 23 1
# 1 0 2
# 1 25 3
# 2 24 2
# 2 0 3
# 3 18 3
# 3 24 3