Viewer

164L_3_343952

Structure Data

Name

164L_3_343952

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

2.524

UC volume (Å³)

9508.431

avg. TD₁₀

Lattice Parameters

62.678

2.795

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_164L_3_343952_1D_bgbmin.cif
# energy = 0.136137
#FD = 2.52 T-atoms/1000 Angstroms^3

_cell_length_a           62.6778
_cell_length_b           62.6778
_cell_length_c           2.7948
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52003 0.11165 0.99994
O O_11_1 0.50614 0.11166 1.49933
O O_12_1 0.54689 0.13587 1.00209
O O_13_1 0.52263 0.08739 1.00386
Si Si2 0.57650 0.15300 0.00407
O O_22_1 0.58451 0.16902 -0.49566
Si Si3 0.53511 0.07023 0.00779
O O_33_1 0.52708 0.05416 -0.49156

_iza_sc_Energy_eV_TO2 = 0.136137

_iza_sc_FrameworkDensity = 2.524057

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.520029 0.111654 0.999937
EDGE 1 0.520029 0.111654 1.999937
EDGE 1 0.576499 0.152999 1.004074
EDGE 1 0.535113 0.070226 1.007793
EDGE 1 0.520029 0.111654 -0.000063
ATOM 2 4 0.576499 0.152999 0.004074
EDGE 2 0.576499 0.152999 1.004074
EDGE 2 0.520029 0.111654 -0.000063
EDGE 2 0.576499 0.152999 -0.995926
EDGE 2 0.591625 0.111654 -0.000063
ATOM 3 4 0.535113 0.070226 0.007793
EDGE 3 0.535113 0.070226 1.007793
EDGE 3 0.520029 0.111654 -0.000063
EDGE 3 0.535113 0.070226 -0.992207
EDGE 3 0.591625 0.111654 -0.000063

#MMJT_TO_anneal_parms 22 62.677765902 2.794823993 0.520029478 0.111654467 0.999937099 0.152998841 0.004073767 0.070225828 0.007792689 0.506142988 0.111656448 1.499334678 0.546887583 0.135866469 1.002091433 0.522627569 0.087386854 1.003862540 0.169016875 -0.495655562 0.054161993 -0.491558124 0.136137135
# Graph Descriptor
# 164
# 3
# 0 12 12 
# 5
# 0 1 0
# 0 1 1
# 0 1 2
# 1 1 1
# 2 1 2

Viewer

164L_3_343952

CIF file

CGD file