Viewer

149_2_324630 Dupes Run TOTOPOL

Structure Data

Name

149_2_324630

Type Code

n/a

Spacegroup

149

P 3 1 2

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

32.059

UC volume (Å³)

374.311

avg. TD₁₀

1552

Lattice Parameters

7.621

7.442

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932
VS T1	6.6.6_{2}.6_{2}.6_{2}.10_{4}

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 1.009

data_149_2_324630_bgbmin.cif
# energy = 0.291173
#FD = 32.06 T-atoms/1000 Angstroms^3

_cell_length_a           7.6210
_cell_length_b           7.6210
_cell_length_c           7.4418
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 2'
_symmetry_Int_Tables_number 149

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31050 0.33145 0.12477
O O_11_1 0.50814 0.01628 0.00000
O O_11_2 0.11056 0.22111 0.00000
O O_12_1 0.22457 0.44360 0.24741
O O_12_2 0.35199 0.17439 0.25131
Si Si2 0.02798 0.33539 0.37338
O O_22_1 0.11073 0.22145 0.50000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.291173

_iza_sc_FrameworkDensity = 32.059108

_iza_sc_avgTD10 = 1551.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932 
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{2}.10_{4}
6.6.6_{2}.6_{2}.6_{2}.10_{4}

#MMJT_TO_anneal_parms 18 7.620998954 7.441755180 0.310501351 0.331446366 0.124767061 0.027980187 0.335392856 0.373380604 0.016281780 0.221113061 0.224565265 0.443600942 0.247407906 0.351992304 0.174391824 0.251306886 0.221451969 0.500000125 0.291172920
# Graph Descriptor
# 149
# 2
# 0 0 
# 6
# 0 13 0
# 0 15 0
# 0 0 1
# 0 4 1
# 1 16 1
# 1 22 1