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119_4_510749 Dupes Run TOTOPOL

Structure Data

Name

119_4_510749

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

20.073

UC volume (Å³)

3188.374

avg. TD₁₀

874

Lattice Parameters

15.323

13.579

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487
VS T1	4.6.4.6.8_{3}.8_{3}
CS T2	1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514
VS T2	4.6_{2}.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.78	2.90	2.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_510749_bgbmin.cif
# energy = 0.101367
#FD = 20.07 T-atoms/1000 Angstroms^3

_cell_length_a           15.3233
_cell_length_b           15.3233
_cell_length_c           13.5789
_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 0.12426 0.09338 0.11563
O O_11_1 0.08605 0.00000 0.15691
O O_11_2 0.10197 0.10197 0.00000
O O_12_1 0.22721 0.08977 0.13060
O O_13_1 0.09054 0.18144 0.17331
Si Si2 0.26227 0.08996 0.24284
O O_22_1 0.31681 0.00000 0.26042
O O_22_2 0.32499 0.17501 0.25000
O O_24_1 0.40872 0.32030 0.17986
Si Si3 0.08878 0.26503 0.25000
O O_33_1 0.00000 0.32129 0.23251
O O_33_2 0.17497 0.32503 0.25000
O O_34_1 0.27179 0.41107 0.13854
Si Si4 0.37451 0.40470 0.11675
O O_44_1 0.41470 0.50000 0.14977
O O_44_2 0.38968 0.38968 0.00000

_iza_sc_Energy_eV_TO2 = 0.101367

_iza_sc_FrameworkDensity = 20.072887

_iza_sc_avgTD10 = 872.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514 
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{3}.8_{3}
4.6_{2}.4.8.6.6_{2}
4.6_{2}.4.8.6.6_{2}
4.6.4.6.8_{3}.8_{3}

#MMJT_TO_anneal_parms 38 15.323325410 13.578884391 0.124260111 0.093377779 0.115627988 0.262268195 0.089960743 0.242835827 0.088779858 0.265033758 0.249999994 0.374512124 0.404697723 0.116748508 0.086049401 0.156907113 0.101968441 0.227214792 0.089765659 0.130599881 0.090535754 0.181436345 0.173311303 0.316814875 0.260415304 0.175012401 0.408719079 0.320300851 0.179857558 0.321289000 0.232512199 0.325032561 0.271794409 0.411074661 0.138538411 0.414700006 0.149774411 0.389679762 0.101367048
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 26 1
# 1 26 3
# 2 15 2
# 2 26 2
# 2 26 3
# 3 14 3
# 3 17 3