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131_5_37474750 Dupes Run TOTOPOL

Structure Data

Name

131_5_37474750

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

22.252

UC volume (Å³)

2516.661

avg. TD₁₀

927

Lattice Parameters

13.443

13.926

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 28 51 87 129 165 199 240 289 353 429 492 546
VS T1	4.5.4.8.4.10
CS T2	1 4 7 12 24 43 73 118 168 205 229 263 333 428 507 555
VS T2	4.4.4.4.4.10
CS T3	1 4 10 19 34 58 88 120 153 196 247 306 366 405 465 566
VS T3	4.5.4.10_{2}.8.10_{2}
CS T4	1 4 9 20 40 64 86 115 160 208 256 301 346 420 502 562
VS T4	4.4.4.10_{4}.12_{4}.12_{4}
CS T5	1 4 9 18 34 58 89 122 153 189 241 301 358 418 472 534
VS T5	4.5.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
4.56	1.04	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_37474750_bgbmin.cif
# energy = 0.089713
#FD = 22.25 T-atoms/1000 Angstroms^3

_cell_length_a           13.4429
_cell_length_b           13.4429
_cell_length_c           13.9264
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28348 0.38308 0.11533
O O_11_1 0.28065 0.36632 0.00000
O O_11_2 0.26442 0.50000 0.13836
O O_12_1 0.19445 0.31673 0.16454
O O_14_1 0.39540 0.35043 0.15667
Si Si2 0.11068 0.31925 0.25000
O O_22_1 0.00000 0.34713 0.20906
O O_23_1 0.10456 0.20901 0.30676
O O_25_1 0.14571 0.40067 0.32947
Si Si3 0.10336 0.10336 0.25000
O O_33_1 0.10382 0.00000 0.31455
Si Si4 0.50000 0.38319 0.10723
O O_44_1 0.50000 0.50000 0.10222
O O_44_2 0.50000 0.34411 0.00000
Si Si5 0.50000 0.11611 0.11116
O O_55_1 0.50000 0.00000 0.10361
O O_55_2 0.50000 0.15548 0.00000

_iza_sc_Energy_eV_TO2 = 0.089713

_iza_sc_FrameworkDensity = 22.251787

_iza_sc_avgTD10 = 926.143

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 51 87 129 165 199 240 289 353 429 492 546 
1 4 10 19 34 58 88 120 153 196 247 306 366 405 465 566 
1 4 9 20 40 64 86 115 160 208 256 301 346 420 502 562 
1 4 7 12 24 43 73 118 168 205 229 263 333 428 507 555 
1 4 9 18 34 58 89 122 153 189 241 301 358 418 472 534

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.10
4.5.4.10_{2}.8.10_{2}
4.4.4.10_{4}.12_{4}.12_{4}
4.4.4.4.4.10
4.5.4.10.4.10

#MMJT_TO_anneal_parms 37 13.442895712 13.926355179 0.283478702 0.383079236 0.115325947 0.110678329 0.319246491 0.249999923 0.103363366 0.383192428 0.107233455 0.116108029 0.111162955 0.280654181 0.366318652 0.264422481 0.138364090 0.194445779 0.316732875 0.164541310 0.395399327 0.350428136 0.156669358 0.347128694 0.209056833 0.104556794 0.209005092 0.306764102 0.145706744 0.400673051 0.329465117 0.103819868 0.314553046 0.102223620 0.344107551 0.103610104 0.155475200 0.089713010
# Graph Descriptor
# 131
# 5
# 0 0 9 20 20 
# 12
# 0 18 0
# 0 24 0
# 0 0 1
# 0 0 3
# 1 25 1
# 1 0 2
# 1 9 4
# 2 19 2
# 3 4 3
# 3 6 3
# 4 3 4
# 4 6 4