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157L_3_34854

Structure Data

Name

157L_3_34854

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

13.281

UC volume (Å³)

903.543

avg. TD₁₀

181

Lattice Parameters

19.342

2.789

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_34854_1D_bgbmin.cif
# energy = 0.100460
#FD = 13.28 T-atoms/1000 Angstroms^3

_cell_length_a           19.3423
_cell_length_b           19.3423
_cell_length_c           2.7887
_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 0.34837 0.17437 0.00000
O O_11_1 0.40018 0.20449 0.49998
O O_12_1 0.28480 0.20612 0.00222
O O_13_1 0.30005 0.07785 0.99902
Si Si2 0.29439 0.29439 0.00343
O O_22_1 0.33946 0.33946 -0.49642
Si Si3 0.21154 0.00000 0.99848
O O_33_1 0.16656 0.00000 0.49852

_iza_sc_Energy_eV_TO2 = 0.100460

_iza_sc_FrameworkDensity = 13.281163

_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 0.348366 0.174375 0.000000
EDGE 1 0.348366 0.174375 1.000000
EDGE 1 0.294393 0.294393 0.003429
EDGE 1 0.211540 0.000000 -0.001520
EDGE 1 0.348366 0.174375 -1.000000
ATOM 2 4 0.294393 0.294393 0.003429
EDGE 2 0.294393 0.294393 1.003429
EDGE 2 0.348366 0.174375 0.000000
EDGE 2 0.294393 0.294393 -0.996571
EDGE 2 0.174375 0.348366 0.000000
ATOM 3 4 0.211540 0.000000 0.998480
EDGE 3 0.211540 0.000000 1.998480
EDGE 3 0.348366 0.174375 1.000000
EDGE 3 0.211540 0.000000 -0.001520
EDGE 3 0.173992 -0.174375 1.000000

#MMJT_TO_anneal_parms 21 19.342278263 2.788683721 0.348366309 0.174374742 0.294393494 0.003428670 0.211539553 0.998480238 0.400180313 0.204491833 0.499976295 0.284798712 0.206119336 0.002223089 0.300052427 0.077845454 0.999019512 0.339455635 -0.496416589 0.166558462 0.498516541 0.100459776
# Graph Descriptor
# 157
# 3
# 0 3 4 
# 5
# 0 1 0
# 0 0 1
# 0 2 2
# 1 1 1
# 2 1 2

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157L_3_34854

CIF file

CGD file