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157L_3_34671

Structure Data

Name

157L_3_34671

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

28.987

UC volume (Å³)

413.973

avg. TD₁₀

181

Lattice Parameters

13.066

2.800

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24
VS T1	4.4.4.4.12.0

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_157L_3_34671_1D_bgbmin.cif
# energy = 0.222546
#FD = 28.99 T-atoms/1000 Angstroms^3

_cell_length_a           13.0662
_cell_length_b           13.0662
_cell_length_c           2.7999
_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 0.46580 0.22800 0.00000
O O_11_1 0.52938 0.29479 0.50012
O O_12_1 0.33051 0.20847 0.00086
O O_13_1 0.63565 0.52807 0.00111
Si Si2 0.20258 0.20258 0.00148
O O_22_1 0.13584 0.13584 -0.49837
Si Si3 0.50000 0.50000 0.00186
O O_33_1 0.43567 0.43567 -0.49807

_iza_sc_Energy_eV_TO2 = 0.222546

_iza_sc_FrameworkDensity = 28.986743

_iza_sc_avgTD10 = 180.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24 
1 4 8 12 16 20 23 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0
4.4.4.4.12.0
4.4.4.4.12.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.465799 0.227996 0.000000
EDGE 1 0.465799 0.227996 1.000000
EDGE 1 0.202581 0.202581 0.001483
EDGE 1 0.500000 0.000000 0.001861
EDGE 1 0.465799 0.227996 -1.000000
ATOM 2 4 0.202581 0.202581 0.001483
EDGE 2 0.202581 0.202581 1.001483
EDGE 2 0.465799 0.227996 0.000000
EDGE 2 0.202581 0.202581 -0.998517
EDGE 2 0.227996 0.465799 0.000000
ATOM 3 4 0.500000 0.500000 0.001861
EDGE 3 0.500000 0.500000 1.001861
EDGE 3 0.762197 0.534201 0.000000
EDGE 3 0.500000 0.500000 -0.998139
EDGE 3 0.534201 0.762197 0.000000

#MMJT_TO_anneal_parms 21 13.066249489 2.799943730 0.465799028 0.227996471 0.202581293 0.001482835 0.499999928 0.001861395 0.529383431 0.294785882 0.500118512 0.330513370 0.208469039 0.000855019 0.635651468 0.528067411 0.001107055 0.135838973 -0.498367376 0.435668366 -0.498069670 0.222546213
# Graph Descriptor
# 157
# 3
# 0 3 3 
# 5
# 0 1 0
# 0 0 1
# 0 6 2
# 1 1 1
# 2 1 2

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157L_3_34671

CIF file

CGD file