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157L_3_34852

Structure Data

Name

157L_3_34852

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

19.698

UC volume (Å³)

609.183

avg. TD₁₀

181

Lattice Parameters

15.908

2.780

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_34852_1D_bgbmin.cif
# energy = 0.096916
#FD = 19.70 T-atoms/1000 Angstroms^3

_cell_length_a           15.9075
_cell_length_b           15.9075
_cell_length_c           2.7798
_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 0.42208 0.21178 0.00000
O O_11_1 0.48550 0.24479 0.49998
O O_12_1 0.35150 0.25712 0.00371
O O_13_1 0.35606 0.09487 0.00431
Si Si2 0.24386 0.24386 0.00999
O O_22_1 0.18934 0.18934 -0.48904
Si Si3 0.36879 0.00000 0.00835
O O_33_1 0.42369 0.00000 -0.49060

_iza_sc_Energy_eV_TO2 = 0.096916

_iza_sc_FrameworkDensity = 19.698295

_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 0.422079 0.211776 0.000000
EDGE 1 0.422079 0.211776 1.000000
EDGE 1 0.243862 0.243862 0.009989
EDGE 1 0.368786 0.000000 0.008350
EDGE 1 0.422079 0.211776 -1.000000
ATOM 2 4 0.243862 0.243862 0.009989
EDGE 2 0.243862 0.243862 1.009989
EDGE 2 0.422079 0.211776 0.000000
EDGE 2 0.243862 0.243862 -0.990011
EDGE 2 0.211776 0.422079 0.000000
ATOM 3 4 0.368786 0.000000 0.008350
EDGE 3 0.368786 0.000000 1.008350
EDGE 3 0.422079 0.211776 0.000000
EDGE 3 0.368786 0.000000 -0.991650
EDGE 3 0.210302 -0.211776 0.000000

#MMJT_TO_anneal_parms 21 15.907481977 2.779835466 0.422078756 0.211776408 0.243862125 0.009988955 0.368786200 0.008349716 0.485504512 0.244791894 0.499981628 0.351501117 0.257124255 0.003707664 0.356055216 0.094868737 0.004314461 0.189343991 -0.489035652 0.423690800 -0.490600691 0.096915842
# Graph Descriptor
# 157
# 3
# 0 3 4 
# 5
# 0 1 0
# 0 0 1
# 0 0 2
# 1 1 1
# 2 1 2

Viewer

157L_3_34852

CIF file

CGD file