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131_4_435227 Dupes Run TOTOPOL

Structure Data

Name

131_4_435227

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

23.938

UC volume (Å³)

2005.205

avg. TD₁₀

992

Lattice Parameters

9.743

21.123

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 86 123 168 217 272 334 397 466 547 631
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 23 39 60 89 124 168 218 272 333 400 472 549 628
VS T2	3.6.6.8.8.12
CS T3	1 4 9 20 38 59 86 122 164 211 264 326 393 464 546 626
VS T3	3.4.6.6.7.7
CS T4	1 4 9 17 29 49 81 123 169 216 267 326 393 463 538 622
VS T4	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
4.24	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_435227_bgbmin.cif
# energy = 0.152498
#FD = 23.94 T-atoms/1000 Angstroms^3

_cell_length_a           9.7432
_cell_length_b           9.7432
_cell_length_c           21.1230
_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 0.21354 0.15202 0.18290
O O_11_1 0.13394 0.13394 0.25000
O O_11_2 0.24057 0.00000 0.15323
O O_12_1 0.13579 0.25585 0.12984
O O_13_1 0.35418 0.22480 0.20414
Si Si2 0.22444 0.33239 0.07223
O O_22_1 0.16544 0.30324 0.00000
O O_22_2 0.23831 0.50000 0.08407
O O_24_1 0.36830 0.25554 0.07990
Si Si3 0.35799 0.35799 0.25000
O O_33_1 0.35309 0.50000 0.21004
Si Si4 0.50000 0.15679 0.07178
O O_44_1 0.50000 0.00000 0.10561
O O_44_2 0.50000 0.12762 0.00000

_iza_sc_Energy_eV_TO2 = 0.152498

_iza_sc_FrameworkDensity = 23.937736

_iza_sc_avgTD10 = 990.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 39 60 89 124 168 218 272 333 400 472 549 628 
1 4 10 20 35 57 86 123 168 217 272 334 397 466 547 631 
1 4 9 20 38 59 86 122 164 211 264 326 393 464 546 626 
1 4 9 17 29 49 81 123 169 216 267 326 393 463 538 622

loop_
_iza_sc_VertexSymbols
3.6.6.8.8.12
4.6.4.6.6.8_{2}
3.4.6.6.7.7
4.6.4.6.4.6

#MMJT_TO_anneal_parms 31 9.743192608 21.122999244 0.213538344 0.152021111 0.182895832 0.224442328 0.332388914 0.072233281 0.357992534 0.156791211 0.071775687 0.133941031 0.240566885 0.153225111 0.135785824 0.255854321 0.129841467 0.354182900 0.224799732 0.204136552 0.165443295 0.303235549 0.238306524 0.084066430 0.368297497 0.255540636 0.079896351 0.353086824 0.210042050 0.105611839 0.127619158 0.152497623
# Graph Descriptor
# 131
# 4
# 0 0 9 20 
# 10
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 24 1
# 1 0 3
# 2 20 2
# 3 3 3
# 3 6 3