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62_3_5954123 Dupes Run TOTOPOL

Structure Data

Name

62_3_5954123

Type Code

AHT

Spacegroup

P n m a

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

24.454

UC volume (Å³)

981.457

avg. TD₁₀

854

Lattice Parameters

8.135

8.378

14.400

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494
VS T1	4.6_{2}.6.6_{3}.6.6_{3}
CS T2	1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487
VS T2	4.6_{3}.4.6_{3}.6.6_{4}

Topological Spheres data

D_i	D_f	D_sf
2.64	1.73	0.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_5954123_bgbmin.cif
# energy = 0.029332
#FD = 24.45 T-atoms/1000 Angstroms^3

_cell_length_a           8.1353
_cell_length_b           8.3779
_cell_length_c           14.4000
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16677 0.05736 0.45222
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.16988 0.25000 0.44372
O O_12_1 0.31776 -0.00468 0.51662
O O_13_1 0.16361 -0.02379 0.34972
Si Si2 0.17155 0.06497 0.12432
O O_22_1 0.11472 0.25000 0.12540
O O_23_1 0.15134 -0.04963 0.67604
O O_23_2 0.46402 0.03888 -0.31918
Si Si3 0.00193 0.06585 0.70956
O O_33_1 0.05333 0.25000 0.69221

_iza_sc_Energy_eV_TO2 = 0.029332

_iza_sc_FrameworkDensity = 24.453534

_iza_sc_avgTD10 = 853.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 53 78 105 140 179 218 260 314 374 430 487 
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494 
1 4 11 21 36 56 81 109 142 179 221 266 316 371 431 494

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 30 8.135266280 8.377914330 14.399981366 0.166766126 0.057356559 0.452215638 0.171550305 0.064965938 0.124323102 0.001929165 0.065847151 0.709556889 0.169877755 0.443715758 0.317760843 -0.004678579 0.516617826 0.163613876 -0.023794204 0.349718676 0.114718209 0.125396450 0.151339074 -0.049633584 0.676044624 0.464018446 0.038883788 -0.319184910 0.053328700 0.692206676 0.029332319
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 19 0
# 0 3 1
# 0 10 2
# 1 19 1
# 1 4 2
# 1 10 2
# 2 19 2