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131_4_126329 Dupes Run TOTOPOL

Structure Data

Name

131_4_126329

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.836

UC volume (Å³)

3588.295

avg. TD₁₀

795

Lattice Parameters

13.357

20.114

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456
VS T1	4.6.4.8_{3}.6.8
CS T2	1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448
VS T2	4.4.4.6.8.8

Topological Spheres data

D_i	D_f	D_sf
7.50	3.65	2.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_126329_bgbmin.cif
# energy = 0.004704
#FD = 17.84 T-atoms/1000 Angstroms^3

_cell_length_a           13.3566
_cell_length_b           13.3566
_cell_length_c           20.1139
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22504 0.11517 0.19569
O O_11_1 0.13820 0.13820 0.25000
O O_11_2 0.26144 0.00000 0.20297
O O_12_1 0.31904 0.18849 0.20876
O O_13_1 0.18236 0.13358 0.12133
Si Si2 0.38328 0.28745 0.19121
O O_22_1 0.36936 0.36936 0.25000
O O_22_2 0.50000 0.25671 0.18513
O O_24_1 0.34603 0.33429 0.12145
Si Si3 0.11455 0.20878 0.07707
O O_33_1 0.11854 0.17383 0.00000
O O_33_2 0.00000 0.20493 0.10336
O O_34_1 0.15685 0.32220 0.08382
Si Si4 0.25964 0.38591 0.07691
O O_44_1 0.29516 0.38689 0.00000
O O_44_2 0.24111 0.50000 0.10188

_iza_sc_Energy_eV_TO2 = 0.004704

_iza_sc_FrameworkDensity = 17.835838

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 10 21 36 53 74 100 129 163 203 245 291 344 399 456 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448 
1 4 9 18 32 50 74 103 133 166 204 245 290 340 392 448

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.8
4.6.4.8_{3}.6.8
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 40 13.356572129 20.113906394 0.225044124 0.115166591 0.195691800 0.383283372 0.287445261 0.191207063 0.114546975 0.208784878 0.077069821 0.259641997 0.385908677 0.076908960 0.138198009 0.261443219 0.202968823 0.319037846 0.188490263 0.208757583 0.182355095 0.133581469 0.121330379 0.369361374 0.256711213 0.185131813 0.346028190 0.334293144 0.121445536 0.118537552 0.173833890 0.204934956 0.103358072 0.156854756 0.322204424 0.083823585 0.295162107 0.386887456 0.241110927 0.101879467 0.004704041
# Graph Descriptor
# 131
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 9 1
# 1 26 1
# 1 0 3
# 2 18 2
# 2 25 2
# 2 0 3
# 3 18 3
# 3 24 3