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131_5_9354461 Dupes Run TOTOPOL

Structure Data

Name

131_5_9354461

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.909

UC volume (Å³)

4018.233

avg. TD₁₀

951

Lattice Parameters

13.370

22.480

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 56 87 124 158 197 244 294 356 427 490 552
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 11 22 39 62 90 121 157 203 248 294 356 424 486 555
VS T2	4.5_{2}.5_{2}.6.8.8
CS T3	1 4 10 22 40 63 91 121 156 202 253 302 359 426 487 553
VS T3	4.4.6_{2}.8.6_{2}.8_{2}
CS T4	1 4 11 23 40 62 87 119 157 198 249 305 357 414 482 555
VS T4	4.8_{3}.5.8_{3}.5.8_{4}
CS T5	1 4 10 21 37 59 85 117 159 201 245 299 357 419 490 561
VS T5	4.4.5.8_{3}.5.8_{3}

Topological Spheres data

D_i	D_f	D_sf
6.01	2.67	2.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_9354461_bgbmin.cif
# energy = 0.003666
#FD = 19.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.3696
_cell_length_b           13.3696
_cell_length_c           22.4801
_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 0.26984 0.11442 0.24471
O O_11_1 0.15594 0.15594 0.25000
O O_11_2 0.26906 0.00000 0.22024
O O_12_1 0.33116 0.18576 0.19939
O O_13_1 0.11827 0.32350 0.19064
Si Si2 0.38316 0.19822 0.13487
O O_22_1 0.50000 0.16824 0.13988
O O_24_1 0.32886 0.12426 0.08783
O O_25_1 0.37265 0.31327 0.11235
Si Si3 0.11293 0.29576 0.12057
O O_33_1 0.00000 0.31263 0.09660
O O_34_1 0.14395 0.17986 0.11154
O O_35_1 0.18850 0.36707 0.08337
Si Si4 0.21342 0.11564 0.06689
O O_44_1 0.20213 0.15920 0.00000
O O_44_2 0.17801 0.00000 0.06827
Si Si5 0.30602 0.38368 0.06877
O O_55_1 0.32803 0.35410 0.00000
O O_55_2 0.33526 0.50000 0.07967

_iza_sc_Energy_eV_TO2 = 0.003666

_iza_sc_FrameworkDensity = 19.909391

_iza_sc_avgTD10 = 949.800

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 62 90 121 157 203 248 294 356 424 486 555 
1 4 11 23 40 62 87 119 157 198 249 305 357 414 482 555 
1 4 10 21 37 59 85 117 159 201 245 299 357 419 490 561 
1 4 10 21 36 56 87 124 158 197 244 294 356 427 490 552 
1 4 10 22 40 63 91 121 156 202 253 302 359 426 487 553

loop_
_iza_sc_VertexSymbols
4.5_{2}.5_{2}.6.8.8
4.8_{3}.5.8_{3}.5.8_{4}
4.4.5.8_{3}.5.8_{3}
4.4.6.6_{2}.6_{2}.8
4.4.6_{2}.8.6_{2}.8_{2}

#MMJT_TO_anneal_parms 50 13.369552592 22.480101432 0.269841597 0.114416129 0.244709520 0.383159636 0.198222827 0.134872038 0.112927814 0.295764736 0.120567896 0.213419073 0.115641168 0.066886616 0.306019188 0.383682779 0.068768608 0.155943059 0.269056609 0.220235150 0.331157313 0.185762750 0.199386540 0.118266910 0.323503008 0.190639107 0.168239235 0.139878311 0.328855433 0.124264245 0.087833026 0.372654722 0.313274185 0.112351325 0.312625143 0.096598711 0.143950010 0.179864809 0.111539674 0.188496898 0.367074584 0.083371377 0.202132986 0.159197374 0.178008276 0.068272387 0.328027491 0.354097519 0.335257155 0.079667741 0.003666208
# Graph Descriptor
# 131
# 5
# 0 0 0 0 0 
# 14
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 25 2
# 2 0 3
# 2 0 4
# 3 18 3
# 3 23 3
# 4 18 4
# 4 24 4