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119_5_88409067 Dupes Run TOTOPOL

Structure Data

Name

119_5_88409067

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

23.830

UC volume (Å³)

2349.996

avg. TD₁₀

1143

Lattice Parameters

12.922

14.074

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 48 73 110 152 203 252 314 388 461 542 623 717
VS T1	4.6.6.9_{2}.7_{2}.8_{2}
CS T2	1 4 12 24 44 71 115 146 190 260 304 388 464 531 631 702
VS T2	6.6.6.6.7_{2}.12
CS T3	1 4 5 10 24 56 92 121 161 220 279 348 416 471 568 697
VS T3	3.4.3.9.3.9
CS T4	1 4 9 20 42 75 108 144 194 251 317 381 449 542 637 725
VS T4	4.6.4.6.4.8
CS T5	1 4 9 18 42 70 99 145 189 245 305 375 448 527 615 697
VS T5	4.7_{2}.4.9.4.9

Topological Spheres data

D_i	D_f	D_sf
4.84	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_88409067_bgbmin.cif
# energy = 0.190207
#FD = 23.83 T-atoms/1000 Angstroms^3

_cell_length_a           12.9219
_cell_length_b           12.9219
_cell_length_c           14.0739
_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 0.27745 0.12170 0.06310
O O_11_1 0.27359 0.00000 0.02870
O O_11_2 0.19508 0.19508 0.00000
O O_14_1 0.39376 0.16673 0.05604
O O_15_1 0.26451 0.12541 0.17947
Si Si2 0.38495 0.37832 0.11479
O O_22_1 0.38632 0.50000 0.14061
O O_22_2 0.50000 0.33282 0.14250
O O_22_3 0.36640 0.36640 0.00000
O O_25_1 0.28801 0.32341 0.17837
Si Si3 0.11095 0.50000 0.19006
O O_33_1 0.00000 0.50000 0.15029
O O_33_2 0.10697 0.39303 0.25000
O O_34_1 0.17517 0.50000 0.09482
Si Si4 0.50000 0.12529 0.01039
O O_44_1 0.50000 0.00000 0.02307
Si Si5 0.27536 0.22464 0.25000

_iza_sc_Energy_eV_TO2 = 0.190207

_iza_sc_FrameworkDensity = 23.829700

_iza_sc_avgTD10 = 1141.571

loop_
_iza_sc_CoordinationSequence
1 4 11 27 48 73 110 152 203 252 314 388 461 542 623 717 
1 4 9 20 42 75 108 144 194 251 317 381 449 542 637 725 
1 4 5 10 24 56 92 121 161 220 279 348 416 471 568 697 
1 4 9 18 42 70 99 145 189 245 305 375 448 527 615 697 
1 4 12 24 44 71 115 146 190 260 304 388 464 531 631 702

loop_
_iza_sc_VertexSymbols
4.6.6.9_{2}.7_{2}.8_{2}
4.6.4.6.4.8
3.4.3.9.3.9
4.7_{2}.4.9.4.9
6.6.6.6.7_{2}.12

#MMJT_TO_anneal_parms 35 12.921921961 14.073924961 0.277452889 0.121700745 0.063099501 0.384946974 0.378323633 0.114786003 0.110948486 0.190063035 0.125289101 0.010386645 0.224642824 0.273587370 0.028702599 0.195079650 0.393760997 0.166729855 0.056037272 0.264512251 0.125410791 0.179472887 0.386316594 0.140613022 0.332818209 0.142496046 0.366395982 0.288007218 0.323413094 0.178370881 0.150293418 0.393030690 0.175173543 0.094819106 0.023067324 0.190206737
# Graph Descriptor
# 119
# 5
# 0 0 10 12 14 
# 12
# 0 13 0
# 0 17 0
# 0 0 3
# 0 0 4
# 1 14 1
# 1 16 1
# 1 17 1
# 1 0 4
# 2 2 2
# 2 8 2
# 2 6 3
# 3 3 3