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119_4_558681 Dupes Run TOTOPOL

Structure Data

Name

119_4_558681

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

20.534

UC volume (Å³)

3116.793

avg. TD₁₀

874

Lattice Parameters

15.269

13.369

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
5.76	2.82	2.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_558681_bgbmin.cif
# energy = 0.103611
#FD = 20.53 T-atoms/1000 Angstroms^3

_cell_length_a           15.2689
_cell_length_b           15.2689
_cell_length_c           13.3688
_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 0.26330 0.08966 0.00681
O O_11_1 0.31916 0.00000 -0.01022
O O_12_1 0.22710 0.08977 0.11982
O O_12_2 0.09096 0.18160 0.07288
O O_13_1 0.17539 0.32455 -0.00057
Si Si2 0.12385 0.09412 0.13274
O O_22_1 0.08626 0.00000 0.09071
O O_24_1 0.39793 0.39886 0.25005
Si Si3 0.23656 0.41032 0.00579
O O_33_1 0.18078 0.50000 -0.01164
O O_34_1 0.27243 0.41036 0.11898
O O_34_2 0.31850 0.40887 -0.07351
Si Si4 0.37565 0.40618 0.13267
O O_44_1 0.41356 0.50000 0.09034

_iza_sc_Energy_eV_TO2 = 0.103611

_iza_sc_FrameworkDensity = 20.533974

_iza_sc_avgTD10 = 872.500

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

#MMJT_TO_anneal_parms 40 15.268883900 13.368798578 0.263303641 0.089657408 0.006813143 0.123851440 0.094115412 0.132742110 0.236562015 0.410324536 0.005791018 0.375645745 0.406176955 0.132670045 0.319162918 -0.010221147 0.227098588 0.089772827 0.119816286 0.090960443 0.181599088 0.072881848 0.175388800 0.324552965 -0.000571914 0.086264287 0.090706911 0.397927776 0.398864539 0.250054163 0.180782310 -0.011640678 0.272425703 0.410357254 0.118980892 0.318496511 0.408869948 -0.073513418 0.413561211 0.090340689 0.103610930
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 10
# 0 13 0
# 0 0 1
# 0 17 1
# 0 17 2
# 1 13 1
# 1 26 3
# 2 14 2
# 2 0 3
# 2 17 3
# 3 14 3