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157L_3_33019

Structure Data

Name

157L_3_33019

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

10.788

UC volume (Å³)

1390.490

avg. TD₁₀

Lattice Parameters

24.621

2.649

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10
VS T1	4.4.4.4.5.0

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_33019_1D_bgbmin.cif
# energy = 0.824368
#FD = 10.79 T-atoms/1000 Angstroms^3

_cell_length_a           24.6208
_cell_length_b           24.6208
_cell_length_c           2.6487
_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 0.42269 0.35043 0.00000
O O_11_1 0.46561 0.38016 0.49286
O O_11_2 0.36604 0.36604 0.00705
O O_12_1 0.39785 0.27838 0.25036
Si Si2 0.33702 0.21100 0.47689
O O_22_1 0.33611 0.17201 -0.02647
O O_23_1 0.28059 0.21958 -0.26910
Si Si3 0.22193 0.22193 0.00001
O O_33_1 0.18217 0.18217 -0.48352

_iza_sc_Energy_eV_TO2 = 0.824368

_iza_sc_FrameworkDensity = 10.787638

_iza_sc_avgTD10 = 93.000

loop_
_iza_sc_CoordinationSequence
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10 
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10 
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10

loop_
_iza_sc_VertexSymbols
4.4.4.4.5.0
4.4.4.4.5.0
4.4.4.4.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.422690 0.350428 0.000000
EDGE 1 0.422690 0.350428 1.000000
EDGE 1 0.350428 0.422690 0.000000
EDGE 1 0.337017 0.210997 0.476885
EDGE 1 0.422690 0.350428 -1.000000
ATOM 2 4 0.337017 0.210997 0.476885
EDGE 2 0.337017 0.210997 1.476885
EDGE 2 0.221934 0.221934 1.000010
EDGE 2 0.422690 0.350428 0.000000
EDGE 2 0.337017 0.210997 -0.523115
ATOM 3 4 0.221934 0.221934 0.000010
EDGE 3 0.221934 0.221934 1.000010
EDGE 3 0.337017 0.210997 -0.523115
EDGE 3 0.221934 0.221934 -0.999990
EDGE 3 0.210997 0.337017 -0.523115

#MMJT_TO_anneal_parms 25 24.620847168 2.648672618 0.422690342 0.350427517 0.337017061 0.210996933 0.476885266 0.221934250 0.000009636 0.465613196 0.380157926 0.492855040 0.366040497 0.007054070 0.397848442 0.278383373 0.250358107 0.336114481 0.172005537 -0.026469397 0.280591217 0.219580881 -0.269101385 0.182169642 -0.483515039 0.824367917
# Graph Descriptor
# 157
# 3
# 0 0 3 
# 6
# 0 1 0
# 0 15 0
# 0 0 1
# 1 1 1
# 1 1 2
# 2 1 2

Viewer

157L_3_33019

CIF file

CGD file