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157L_2_398

Structure Data

Name

157L_2_398

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.187

UC volume (Å³)

4114.658

avg. TD₁₀

Lattice Parameters

41.258

2.791

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_2_398_1D_bgbmin.cif
# energy = 0.100894
#FD = 2.19 T-atoms/1000 Angstroms^3

_cell_length_a           41.2578
_cell_length_b           41.2578
_cell_length_c           2.7912
_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 0.21590 0.04153 0.00000
O O_11_1 0.21598 0.06265 0.50000
O O_11_2 0.17914 0.00000 -0.00002
O O_12_1 0.25251 0.03647 0.99996
Si Si2 0.25770 0.00000 0.99998
O O_22_1 0.27876 0.00000 0.50001

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 2.187335

_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

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.215901 0.041532 0.000000
EDGE 1 0.215901 0.041532 1.000000
EDGE 1 0.174370 -0.041532 0.000000
EDGE 1 0.257705 0.000000 -0.000017
EDGE 1 0.215901 0.041532 -1.000000
ATOM 2 4 0.257705 0.000000 0.999983
EDGE 2 0.257705 0.000000 1.999983
EDGE 2 0.215901 0.041532 1.000000
EDGE 2 0.257705 0.000000 -0.000017
EDGE 2 0.174370 -0.041532 1.000000

#MMJT_TO_anneal_parms 16 41.257818147 2.791155319 0.215901125 0.041531559 0.257704862 0.999982663 0.215978955 0.062647887 0.499997420 0.179140180 -0.000021625 0.252514032 0.036474587 0.999964769 0.278764062 0.500008607 0.100893691
# Graph Descriptor
# 157
# 2
# 0 4 
# 4
# 0 1 0
# 0 18 0
# 0 2 1
# 1 1 1

Viewer

157L_2_398

CIF file

CGD file