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141_4_1970511 Dupes Run TOTOPOL

Structure Data

Name

141_4_1970511

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.351

UC volume (Å³)

6975.128

avg. TD₁₀

783

Lattice Parameters

13.191

40.089

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 49 74 102 130 160 197 244 300 356 407 460
VS T1	4.8_{3}.4.8_{3}.4_{2}.6_{2}
CS T2	1 4 9 18 33 50 69 98 127 162 204 241 289 345 400 460
VS T2	4.4_{2}.6.8_{2}.6.8_{2}
CS T3	1 4 9 20 36 53 73 97 129 167 208 252 295 341 395 458
VS T3	4.8_{3}.4.8_{3}.4_{2}.10_{4}
CS T4	1 4 10 19 31 50 74 100 131 163 198 243 293 347 404 457
VS T4	4.4.6_{3}.8_{4}.6_{3}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
6.64	3.06	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_141_4_1970511_bgbmin.cif
# energy = 0.001587
#FD = 18.35 T-atoms/1000 Angstroms^3

_cell_length_a           13.1906
_cell_length_b           13.1906
_cell_length_c           40.0888
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11589 0.27885 0.00271
O O_11_1 0.16798 0.16798 0.00000
O O_11_2 0.00000 0.27243 -0.01050
O O_12_1 0.11689 0.31540 0.04129
O O_13_1 0.35932 0.17824 0.01994
Si Si2 0.19224 0.30309 0.07295
O O_23_1 0.30763 0.32634 0.06126
O O_24_1 0.18536 0.18842 0.08717
O O_24_2 0.15925 0.38255 0.10179
Si Si3 0.38402 0.29343 0.03143
O O_33_1 0.36936 0.36936 0.00000
O O_33_2 0.50000 0.30003 0.04463
Si Si4 0.11680 0.11484 0.11029
O O_44_1 0.12304 0.00000 0.09606
O O_44_2 0.00000 0.15284 0.10958

_iza_sc_Energy_eV_TO2 = 0.001587

_iza_sc_FrameworkDensity = 18.350825

_iza_sc_avgTD10 = 782.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 49 74 102 130 160 197 244 300 356 407 460 
1 4 9 18 33 50 69 98 127 162 204 241 289 345 400 460 
1 4 9 20 36 53 73 97 129 167 208 252 295 341 395 458 
1 4 10 19 31 50 74 100 131 163 198 243 293 347 404 457

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.6_{2}
4.4_{2}.6.8_{2}.6.8_{2}
4.8_{3}.4.8_{3}.4_{2}.10_{4}
4.4.6_{3}.8_{4}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 39 13.190632089 40.088810235 0.115891948 0.278850082 0.002710807 0.192237497 0.303089312 0.072951768 0.384015522 0.293429849 0.031427606 0.116795159 0.114838845 0.110291236 0.167980216 0.272427724 -0.010504753 0.116885566 0.315398737 0.041290681 0.359323968 0.178236164 0.019940183 0.307631647 0.326339441 0.061256515 0.185360600 0.188418503 0.087169998 0.159249254 0.382552310 0.101791039 0.369360371 0.300033951 0.044629933 0.123038486 0.096056672 0.152840784 0.109578688 0.001587303
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 11
# 0 10 0
# 0 25 0
# 0 0 1
# 0 10 2
# 1 0 2
# 1 0 3
# 1 9 3
# 2 10 2
# 2 26 2
# 3 23 3
# 3 25 3