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119_5_31489182 Dupes Run TOTOPOL

Structure Data

Name

119_5_31489182

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

22.071

UC volume (Å³)

3624.720

avg. TD₁₀

994

Lattice Parameters

14.120

18.181

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 63 91 125 166 211 263 322 389 467 541 618
VS T1	4.5.4.6.6.8
CS T2	1 4 10 22 38 55 82 123 166 205 247 305 383 463 533 604
VS T2	4.5.4.6.6.0
CS T3	1 4 10 18 32 57 85 115 151 197 251 303 360 436 529 613
VS T3	4.5.4.5.6.7
CS T4	1 4 12 25 39 60 94 132 169 213 270 340 410 470 537 623
VS T4	5.8_{3}.6.8_{3}.7.8_{4}
CS T5	1 4 9 21 44 72 99 127 170 233 294 343 396 470 567 659
VS T5	4.6.4.7_{2}.4.8

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_119_5_31489182_bgbmin.cif
# energy = 0.309868
#FD = 22.07 T-atoms/1000 Angstroms^3

_cell_length_a           14.1196
_cell_length_b           14.1196
_cell_length_c           18.1815
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11385 0.11327 0.08627
O O_11_1 0.13482 0.00000 0.09866
O O_11_2 0.00000 0.13130 0.09821
O O_11_3 0.14070 0.14070 0.00000
O O_12_1 0.17680 0.17876 0.15013
Si Si2 0.29023 0.20745 0.17255
O O_22_1 0.33234 0.16766 0.25000
O O_23_1 0.34738 0.16600 0.10731
O O_24_1 0.31405 0.31888 0.18176
Si Si3 0.39733 0.10165 0.04967
O O_33_1 0.34492 0.00000 0.03944
O O_33_2 0.50000 0.08868 0.08371
O O_35_1 0.40655 0.16015 -0.02650
Si Si4 0.38230 0.40310 0.15255
O O_44_1 0.35190 0.50000 0.19378
O O_44_2 0.50000 0.38930 0.16563
O O_45_1 0.41112 0.34545 -0.06833
Si Si5 0.40676 0.27020 0.00000
O O_55_1 0.50000 0.29390 0.05184
O O_55_2 0.29726 0.29726 0.00000

_iza_sc_Energy_eV_TO2 = 0.309868

_iza_sc_FrameworkDensity = 22.070580

_iza_sc_avgTD10 = 992.600

loop_
_iza_sc_CoordinationSequence
1 4 9 21 44 72 99 127 170 233 294 343 396 470 567 659 
1 4 12 25 39 60 94 132 169 213 270 340 410 470 537 623 
1 4 10 22 38 55 82 123 166 205 247 305 383 463 533 604 
1 4 10 22 40 63 91 125 166 211 263 322 389 467 541 618 
1 4 10 18 32 57 85 115 151 197 251 303 360 436 529 613

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8
5.8_{3}.6.8_{3}.7.8_{4}
4.5.4.6.6.0
4.5.4.6.6.8
4.5.4.5.6.7

#MMJT_TO_anneal_parms 49 14.119626197 18.181505367 0.113849655 0.113268458 0.086269432 0.290227901 0.207451527 0.172550671 0.397331385 0.101650665 0.049669070 0.382300427 0.403103565 0.152545075 0.406759950 0.270198817 0.000000063 0.134824662 0.098661074 0.131302094 0.098208174 0.140704249 0.176796736 0.178758873 0.150131554 0.167661766 0.347381624 0.165998149 0.107311668 0.314048040 0.318884668 0.181763277 0.344922196 0.039437165 0.088675859 0.083714555 0.406546613 0.160145917 -0.026498600 0.351902400 0.193782096 0.389303068 0.165633516 0.411115532 0.345451987 -0.068327581 0.293896532 0.051844348 0.297258875 0.309868171
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 15
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 13 2
# 2 16 2
# 2 0 4
# 3 14 3
# 3 16 3
# 3 17 4
# 4 16 4
# 4 17 4