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119_5_35623748 Dupes Run TOTOPOL

Structure Data

Name

119_5_35623748

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

24.037

UC volume (Å³)

3328.248

avg. TD₁₀

941

Lattice Parameters

14.812

15.170

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 38 64 91 117 149 195 250 304 356 408 467 544
VS T1	4.6.4.6_{2}.4.8_{3}
CS T2	1 4 10 21 38 63 94 123 151 188 242 309 368 410 458 535
VS T2	4.6.4.6_{2}.6.6
CS T3	1 4 10 20 36 60 89 120 152 193 245 299 356 412 469 542
VS T3	4.6.4.6_{2}.6.8
CS T4	1 4 12 24 36 56 86 125 164 195 233 289 354 421 483 542
VS T4	6.6.6.6_{2}.6.8_{2}
CS T5	1 4 10 23 42 61 83 116 162 211 250 285 336 413 500 569
VS T5	4.6.4.6_{2}.8_{4}.12_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_35623748_bgbmin.cif
# energy = 0.407893
#FD = 24.04 T-atoms/1000 Angstroms^3

_cell_length_a           14.8119
_cell_length_b           14.8119
_cell_length_c           15.1703
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10103 0.10878 0.09493
O O_11_1 0.09651 0.00000 0.09647
O O_11_2 0.00000 0.14950 0.10542
O O_11_3 0.14167 0.14167 0.00000
O O_12_1 0.16293 0.14291 0.17646
Si Si2 0.35656 0.25797 0.25000
O O_22_1 0.24863 0.25137 0.25000
O O_23_1 0.41328 0.30984 0.18374
O O_24_1 0.39892 0.17816 0.31875
Si Si3 0.40673 0.41343 0.15387
O O_33_1 0.41332 0.50000 0.22334
O O_33_2 0.50000 0.41854 0.09039
O O_35_1 0.29636 0.41396 0.11992
Si Si4 0.39094 0.10022 0.09193
O O_44_1 0.38451 0.00000 0.05299
O O_44_2 0.50000 0.11528 0.11770
O O_45_1 0.16449 0.36051 -0.00722
Si Si5 0.26146 0.40429 0.02257
O O_55_1 0.26688 0.50000 -0.02356
O O_55_2 0.33937 0.33937 0.00000

_iza_sc_Energy_eV_TO2 = 0.407893

_iza_sc_FrameworkDensity = 24.036555

_iza_sc_avgTD10 = 940.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 38 64 91 117 149 195 250 304 356 408 467 544 
1 4 12 24 36 56 86 125 164 195 233 289 354 421 483 542 
1 4 10 21 38 63 94 123 151 188 242 309 368 410 458 535 
1 4 10 23 42 61 83 116 162 211 250 285 336 413 500 569 
1 4 10 20 36 60 89 120 152 193 245 299 356 412 469 542

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{3}
6.6.6.6_{2}.6.8_{2}
4.6.4.6_{2}.6.6
4.6.4.6_{2}.8_{4}.12_{4}
4.6.4.6_{2}.6.8

#MMJT_TO_anneal_parms 49 14.811939720 15.170290089 0.101027629 0.108776270 0.094926220 0.356555314 0.257970427 0.249999988 0.406730099 0.413428437 0.153870555 0.390940927 0.100220092 0.091931524 0.261455436 0.404293618 0.022567229 0.096511479 0.096466063 0.149503382 0.105423689 0.141674242 0.162928556 0.142913390 0.176455076 0.251371315 0.413275711 0.309841743 0.183742640 0.398918257 0.178162203 0.318746467 0.413320046 0.223344271 0.418540981 0.090385197 0.296356748 0.413959898 0.119920254 0.384506668 0.052988758 0.115281082 0.117702887 0.164494145 0.360508294 -0.007216876 0.266878048 -0.023556793 0.339366404 0.407892821
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 15
# 0 13 0
# 0 15 0
# 0 17 0
# 0 26 1
# 1 26 1
# 1 0 2
# 1 26 3
# 2 14 2
# 2 16 2
# 2 0 4
# 3 13 3
# 3 16 3
# 3 17 4
# 4 14 4
# 4 17 4