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62_3_1784947 Dupes Run TOTOPOL

Structure Data

Name

62_3_1784947

Type Code

CAS

Spacegroup

P n m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.782

UC volume (Å³)

1101.812

avg. TD₁₀

1043

Lattice Parameters

13.749

16.416

4.882

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597
VS T1	5.6.5.6.5_{2}.6
CS T2	1 4 12 23 41 70 97 125 174 224 264 318 397 462 513 594
VS T2	5.5.5.5.6.8_{2}
CS T3	1 4 12 26 43 64 101 138 165 215 284 328 372 453 546 611
VS T3	5.6.5.6.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_1784947_bgbmin.cif
# energy = 0.006097
#FD = 21.78 T-atoms/1000 Angstroms^3

_cell_length_a           13.7493
_cell_length_b           16.4159
_cell_length_c           4.8816
_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 0.24149 0.05598 0.03379
O O_11_1 0.21113 0.00155 0.29829
O O_12_1 0.31934 0.12461 0.12682
O O_13_1 0.14605 0.10110 -0.08847
Si Si2 0.43000 0.15795 0.11661
O O_22_1 0.43145 0.25000 -0.00439
O O_23_1 -0.00488 0.09894 0.57543
O O_23_2 -0.02475 0.15755 1.07681
Si Si3 0.02930 0.08942 0.89082
O O_33_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.006097

_iza_sc_FrameworkDensity = 21.782256

_iza_sc_avgTD10 = 1042.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 41 70 97 125 174 224 264 318 397 462 513 594 
1 4 12 26 43 64 101 138 165 215 284 328 372 453 546 611 
1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5.6.5.6.6_{2}.8_{2}
5.6.5.6.5_{2}.6

#MMJT_TO_anneal_parms 29 13.749314977 16.415877630 4.881611479 0.241489474 0.055982338 0.033793725 0.430003788 0.157953020 0.116611716 0.029298945 0.089420765 0.890819714 0.211129991 0.001550258 0.298287402 0.319343075 0.124610124 0.126820195 0.146046905 0.101097786 -0.088470083 0.431453094 -0.004387780 -0.004875200 0.098939864 0.575431448 -0.024745538 0.157551280 1.076809486 0.006097129
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 3 0
# 0 0 1
# 0 2 2
# 1 19 1
# 1 15 2
# 1 16 2
# 2 11 2