Viewer

62_3_5363699 Dupes Run TOTOPOL

Structure Data

Name

62_3_5363699

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

27.916

UC volume (Å³)

859.722

avg. TD₁₀

1023

Lattice Parameters

15.158

8.322

6.816

90.000

Topological Data

CS and VS

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

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_5363699_bgbmin.cif
# energy = 0.660539
#FD = 27.92 T-atoms/1000 Angstroms^3

_cell_length_a           15.1576
_cell_length_b           8.3218
_cell_length_c           6.8157
_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 0.00004 0.06150 0.22151
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.01867 0.25000 0.25690
O O_12_1 -0.10142 0.07551 0.13624
O O_13_1 -0.06625 -0.01781 0.39033
Si Si2 0.15563 0.05955 0.99965
O O_22_1 0.13406 0.25000 0.94487
O O_23_1 0.13311 0.02084 0.23081
O O_23_2 0.23897 -0.03552 0.50365
Si Si3 0.14923 0.06222 0.46045
O O_33_1 0.17108 0.25000 0.48363

_iza_sc_Energy_eV_TO2 = 0.660539

_iza_sc_FrameworkDensity = 27.915957

_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 15.157557302 8.321829158 6.815703759 0.000036507 0.061499691 0.221514632 0.155631983 0.059545539 0.999646779 0.149230491 0.062219406 0.460453034 0.018665410 0.256902142 -0.101423887 0.075511531 0.136240503 -0.066246855 -0.017811058 0.390330540 0.134055662 0.944873963 0.133107314 0.020843747 0.230814921 0.238974371 -0.035516770 0.503654645 0.171077442 0.483631094 0.660538581
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 19 0
# 0 10 1
# 0 10 2
# 1 19 1
# 1 1 2
# 1 3 2
# 2 19 2