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62_3_5968623 Dupes Run TOTOPOL

Structure Data

Name

62_3_5968623

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

28.640

UC volume (Å³)

837.995

avg. TD₁₀

1023

Lattice Parameters

14.256

8.348

7.041

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594
VS T1	4.5.5.6_{2}.6.8_{3}
CS T2	1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600
VS T2	5.6_{2}.6.6.6.6

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_5968623_bgbmin.cif
# energy = 0.589032
#FD = 28.64 T-atoms/1000 Angstroms^3

_cell_length_a           14.2558
_cell_length_b           8.3484
_cell_length_c           7.0412
_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 0.00012 0.05905 0.29058
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 0.00131 0.25000 0.24179
O O_12_1 0.44715 -0.05446 0.36835
O O_13_1 0.39326 0.06335 0.11441
Si Si2 0.14478 0.06969 0.01051
O O_22_1 0.18336 0.25000 -0.00499
O O_23_1 0.12485 0.02408 0.23403
O O_23_2 0.23071 -0.04523 -0.05006
Si Si3 0.15649 0.06200 0.45607
O O_33_1 0.13540 0.25000 0.50959

_iza_sc_Energy_eV_TO2 = 0.589032

_iza_sc_FrameworkDensity = 28.639909

_iza_sc_avgTD10 = 1022.333

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594

loop_
_iza_sc_VertexSymbols
5.6_{2}.6.6.6.6
4.5.5.6_{2}.6.8_{3}
4.5.5.6_{2}.6.8_{3}

#MMJT_TO_anneal_parms 30 14.255801848 8.348386951 7.041178940 0.000117785 0.059050745 0.290584930 0.144775785 0.069688222 0.010507088 0.156492023 0.061998727 0.456074263 0.001313290 0.241786858 0.447148732 -0.054456354 0.368350432 0.393257339 0.063349863 0.114413175 0.183359919 -0.004993983 0.124851695 0.024076410 0.234030809 0.230705480 -0.045232484 -0.050059564 0.135399234 0.509589553 0.589031613
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 19 0
# 0 9 1
# 0 10 2
# 1 19 1
# 1 0 2
# 1 4 2
# 2 19 2