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119_5_85733167 Dupes Run TOTOPOL

Structure Data

Name

119_5_85733167

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

21.491

UC volume (Å³)

2977.952

avg. TD₁₀

1028

Lattice Parameters

14.653

13.870

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 66 96 128 173 224 268 327 394 458 537 617
VS T1	4.5_{2}.5.6.8.10
CS T2	1 4 12 21 42 67 92 132 176 211 268 333 390 458 528 613
VS T2	5.5.5.6.6.6
CS T3	1 4 11 24 40 64 98 129 166 216 264 321 390 454 526 604
VS T3	4.5.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
4.69	1.11	1.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_85733167_bgbmin.cif
# energy = 0.117254
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           14.6528
_cell_length_b           14.6528
_cell_length_c           13.8700
_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 0.22999 0.10380 0.01112
O O_11_1 0.25469 0.00000 -0.02210
O O_11_2 0.12141 0.12141 0.00000
O O_12_1 0.24919 0.11580 0.12594
O O_13_1 0.17922 0.28413 0.05551
Si Si2 0.26998 0.10383 0.24047
O O_22_1 0.24553 0.00000 0.27413
O O_22_2 0.37875 0.12125 0.25000
O O_23_1 0.21694 0.17967 0.30755
Si Si3 0.24983 0.34118 0.12441
O O_34_1 0.31357 0.40576 0.06313
O O_35_1 0.18639 0.40542 0.18659
Si Si4 0.40582 0.40582 0.00000
O O_44_1 0.50000 0.40448 0.06364
Si Si5 0.09431 0.40569 0.25000
O O_55_1 0.09579 0.50000 0.31341

_iza_sc_Energy_eV_TO2 = 0.117254

_iza_sc_FrameworkDensity = 21.491173

_iza_sc_avgTD10 = 1026.750

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 66 96 128 173 224 268 327 394 458 537 617 
1 4 11 22 39 66 96 128 173 224 268 327 394 458 537 617 
1 4 12 21 42 67 92 132 176 211 268 333 390 458 528 613 
1 4 11 24 40 64 98 129 166 216 264 321 390 454 526 604 
1 4 11 24 40 64 98 129 166 216 264 321 390 454 526 604

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6.8.10
4.5_{2}.5.6.8.10
5.5.5.6.6.6
4.5.6.6.6.6
4.5.6.6.6.6

#MMJT_TO_anneal_parms 38 14.652843478 13.869986180 0.229991027 0.103801163 0.011118996 0.269977022 0.103833306 0.240467191 0.249831726 0.341182420 0.124410216 0.405820607 0.405690138 0.254686987 -0.022098441 0.121406413 0.249190610 0.115801480 0.125939585 0.179216213 0.284129473 0.055505692 0.245530377 0.274127844 0.121254488 0.216938852 0.179674102 0.307553500 0.313568395 0.405755136 0.063125214 0.186389700 0.405421419 0.186593787 0.404475685 0.063640163 0.095790760 0.313408733 0.117254082
# Graph Descriptor
# 119
# 5
# 0 0 0 13 14 
# 11
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 13 1
# 1 26 1
# 1 26 2
# 2 0 3
# 2 0 4
# 3 6 3
# 4 8 4