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131_4_361536 Dupes Run TOTOPOL

Structure Data

Name

131_4_361536

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.804

UC volume (Å³)

4373.487

avg. TD₁₀

612

Lattice Parameters

13.219

25.027

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 57 73 99 134 164 195 234 266 304 366
VS T1	3.4.6.12_{2}.6.12_{2}
CS T2	1 4 9 16 25 36 53 77 103 132 159 189 231 273 320 366
VS T2	4.8.4.8_{2}.4_{2}.6
CS T3	1 4 8 16 25 36 55 75 100 126 157 190 220 270 321 363
VS T3	3.4_{2}.6.6_{2}.6_{2}.12_{2}
CS T4	1 4 9 16 24 35 54 75 100 133 157 185 226 278 326 366
VS T4	4.6_{2}.4.6_{2}.4_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.57	6.13	3.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_361536_bgbmin.cif
# energy = 0.006507
#FD = 12.80 T-atoms/1000 Angstroms^3

_cell_length_a           13.2192
_cell_length_b           13.2192
_cell_length_c           25.0275
_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 0.29506 0.38323 0.19779
O O_11_1 0.36549 0.36549 0.25000
O O_11_2 0.30405 0.50000 0.17821
O O_12_1 0.17835 0.35675 0.21150
O O_13_1 0.33271 0.30828 0.15081
Si Si2 0.11668 0.28015 0.25000
O O_22_1 0.16931 0.16931 0.25000
O O_22_2 0.00000 0.27123 0.23025
O O_23_1 0.32372 0.12039 0.18931
Si Si3 0.38841 0.19916 0.15296
O O_33_1 0.50000 0.21288 0.17878
O O_34_1 0.40028 0.15614 0.09242
Si Si4 0.50000 0.12128 0.05942
O O_44_1 0.50000 0.00000 0.05459
O O_44_2 0.50000 0.17098 0.00000

_iza_sc_Energy_eV_TO2 = 0.006507

_iza_sc_FrameworkDensity = 12.804494

_iza_sc_avgTD10 = 610.857

loop_
_iza_sc_CoordinationSequence
1 4 9 16 24 35 54 75 100 133 157 185 226 278 326 366 
1 4 9 16 25 36 53 77 103 132 159 189 231 273 320 366 
1 4 8 16 25 36 55 75 100 126 157 190 220 270 321 363 
1 4 9 16 26 41 57 73 99 134 164 195 234 266 304 366

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4_{2}.8_{2}
4.8.4.8_{2}.4_{2}.6
3.4_{2}.6.6_{2}.6_{2}.12_{2}
3.4.6.12_{2}.6.12_{2}

#MMJT_TO_anneal_parms 35 13.219177275 25.027458732 0.295057414 0.383228575 0.197794414 0.116678111 0.280148240 0.249999999 0.388409586 0.199164868 0.152957672 0.121276194 0.059421974 0.365487738 0.304054288 0.178206453 0.178349634 0.356745351 0.211495926 0.332708981 0.308275665 0.150814491 0.169306593 0.271227533 0.230249731 0.323716435 0.120386226 0.189309095 0.212883777 0.178778169 0.400281720 0.156143154 0.092421065 0.054593319 0.170975319 0.006507101
# Graph Descriptor
# 131
# 4
# 0 0 0 20 
# 11
# 0 9 0
# 0 24 0
# 0 0 1
# 0 0 2
# 1 9 1
# 1 25 1
# 1 9 2
# 2 26 2
# 2 0 3
# 3 3 3
# 3 6 3