Viewer

62_3_5955790 Dupes Run TOTOPOL

Structure Data

Name

62_3_5955790

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

25.785

UC volume (Å³)

930.767

avg. TD₁₀

993

Lattice Parameters

13.875

8.549

7.847

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573
VS T1	4.6_{2}.6.6.6.6_{2}
CS T2	1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572
VS T2	6.6_{2}.6.6_{2}.6_{2}.6_{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_5955790_bgbmin.cif
# energy = 0.402549
#FD = 25.79 T-atoms/1000 Angstroms^3

_cell_length_a           13.8748
_cell_length_b           8.5488
_cell_length_c           7.8471
_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 0.01865 0.07176 0.68255
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 -0.01806 0.25000 0.67765
O O_12_1 0.36524 -0.06253 0.15825
O O_13_1 0.53221 0.02343 0.34910
Si Si2 0.30842 0.09249 0.20933
O O_22_1 0.36122 0.25000 0.14154
O O_23_1 0.19677 0.09003 0.14916
O O_23_2 0.32706 0.07599 0.40848
Si Si3 0.11702 0.06944 1.00000
O O_33_1 0.10995 0.25000 0.92318

_iza_sc_Energy_eV_TO2 = 0.402549

_iza_sc_FrameworkDensity = 25.785118

_iza_sc_avgTD10 = 992.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6.6.6_{2}
4.6_{2}.6.6.6.6_{2}

#MMJT_TO_anneal_parms 30 13.874801561 8.548812886 7.847106192 0.018653536 0.071755571 0.682548186 0.308417572 0.092493892 0.209326978 0.117021825 0.069437418 0.999998192 -0.018064300 0.677653835 0.365236072 -0.062527434 0.158245222 0.532213714 0.023431131 0.349103918 0.361220536 0.141538294 0.196765133 0.090034599 0.149161539 0.327058946 0.075985259 0.408482817 0.109945107 0.923181987 0.402549264
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 19 0
# 0 3 1
# 0 11 2
# 1 19 1
# 1 2 2
# 1 4 2
# 2 19 2