Viewer

157L_3_2674

Structure Data

Name

157L_3_2674

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

3.339

UC volume (Å³)

5390.389

avg. TD₁₀

Lattice Parameters

47.289

2.783

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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 1.021

data_157L_3_2674_1D_bgbmin.cif
# energy = 0.094976
#FD = 3.34 T-atoms/1000 Angstroms^3

_cell_length_a           47.2895
_cell_length_b           47.2895
_cell_length_c           2.7833
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 m'
_symmetry_Int_Tables_number 157

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53051 0.10921 0.00000
O O_11_1 0.51327 0.08976 0.49995
O O_12_1 0.53063 0.14365 0.00071
O O_13_1 0.56824 0.11752 0.00063
Si Si2 0.56022 0.18137 0.00123
O O_22_1 0.55811 0.19867 -0.49875
O O_23_1 0.59440 0.18106 0.00132
Si Si3 0.54893 0.39726 0.00115
O O_33_1 0.53167 0.37784 0.50120

_iza_sc_Energy_eV_TO2 = 0.094976

_iza_sc_FrameworkDensity = 3.339302

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.530506 0.109212 0.000000
EDGE 1 0.530506 0.109212 1.000000
EDGE 1 0.560216 0.181368 0.001232
EDGE 1 0.602740 0.151670 0.001146
EDGE 1 0.530506 0.109212 -1.000000
ATOM 2 4 0.560216 0.181368 0.001232
EDGE 2 0.560216 0.181368 1.001232
EDGE 2 0.602740 0.151670 0.001146
EDGE 2 0.530506 0.109212 0.000000
EDGE 2 0.560216 0.181368 -0.998768
ATOM 3 4 0.548931 0.397260 0.001146
EDGE 3 0.548931 0.397260 1.001146
EDGE 3 0.578706 0.469494 0.000000
EDGE 3 0.621153 0.439784 0.001232
EDGE 3 0.548931 0.397260 -0.998854

#MMJT_TO_anneal_parms 28 47.289511925 2.783277863 0.530505583 0.109211683 0.560215538 0.181368079 0.001232250 0.548930609 0.397260346 0.001145683 0.513267047 0.089761587 0.499948336 0.530627220 0.143651412 0.000705721 0.568237114 0.117518348 0.000628581 0.558107482 0.198665842 -0.498748440 0.594401041 0.181060585 0.001323008 0.531669906 0.377841171 0.501198286 0.094975568
# Graph Descriptor
# 157
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 6 2
# 1 1 1
# 1 6 2
# 2 1 2

Viewer

157L_3_2674

CIF file

CGD file