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131_4_492448 Dupes Run TOTOPOL

Structure Data

Name

131_4_492448

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

23.557

UC volume (Å³)

2037.571

avg. TD₁₀

984

Lattice Parameters

13.002

12.052

90.000

Topological Data

CS and VS

CS T1	1 4 9 14 24 47 82 124 170 220 278 337 394 460 538 628
VS T1	4.5.4.5.4.10
CS T2	1 4 9 14 21 40 73 116 166 219 276 334 391 460 550 640
VS T2	4.5.4.6.4.6
CS T3	1 4 10 22 41 65 94 129 169 215 270 334 405 478 552 635
VS T3	4.8_{2}.4.10_{2}.6.8
CS T4	1 4 9 16 28 49 81 123 169 219 274 334 398 468 546 628
VS T4	4.5.4.6.4.10

Topological Spheres data

D_i	D_f	D_sf
5.39	1.11	1.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_492448_bgbmin.cif
# energy = 0.250568
#FD = 23.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.0025
_cell_length_b           13.0025
_cell_length_c           12.0520
_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 0.15964 0.10304 0.12454
O O_11_1 0.10077 0.10077 0.25000
O O_11_2 0.09883 0.10183 0.00000
O O_11_3 0.23371 0.00000 0.12359
O O_12_1 0.21890 0.21231 0.12226
Si Si2 0.32780 0.26675 0.12144
O O_22_1 0.37096 0.27109 0.00000
O O_23_1 0.32333 0.39154 0.15928
O O_24_1 0.40344 0.18468 0.18224
Si Si3 0.37780 0.50000 0.12592
O O_33_1 0.50000 0.50000 0.14577
O O_33_2 0.36316 0.50000 0.00000
Si Si4 0.50000 0.11796 0.13617
O O_44_1 0.50000 0.00000 0.18574
O O_44_2 0.50000 0.11214 0.00000

_iza_sc_Energy_eV_TO2 = 0.250568

_iza_sc_FrameworkDensity = 23.557370

_iza_sc_avgTD10 = 983.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 65 94 129 169 215 270 334 405 478 552 635 
1 4 9 16 28 49 81 123 169 219 274 334 398 468 546 628 
1 4 9 14 24 47 82 124 170 220 278 337 394 460 538 628 
1 4 9 14 21 40 73 116 166 219 276 334 391 460 550 640

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.10_{2}.6.8
4.5.4.6.4.10
4.5.4.5.4.10
4.5.4.6.4.6

#MMJT_TO_anneal_parms 32 13.002500052 12.052043902 0.159639063 0.103043398 0.124542466 0.327803745 0.266747394 0.121444258 0.377797240 0.125915488 0.117959093 0.136169614 0.100771539 0.098833931 0.101831990 0.233710540 0.123591661 0.218898556 0.212310501 0.122256448 0.370957355 0.271088047 0.323326200 0.391535022 0.159276844 0.403444156 0.184680154 0.182242868 0.145770199 0.363160774 0.185742232 0.112139120 0.250568205
# Graph Descriptor
# 131
# 4
# 0 0 18 20 
# 11
# 0 9 0
# 0 18 0
# 0 23 0
# 0 0 1
# 1 18 1
# 1 0 2
# 1 0 3
# 2 4 2
# 2 8 2
# 3 3 3
# 3 6 3