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13L_2_331443

Structure Data

Name

13L_2_331443

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

1.750

UC volume (Å³)

3428.074

avg. TD₁₀

Lattice Parameters

13.421

47.557

5.385

90.000

85.929

90.000

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	3.3.4.4.0.0
CS T2	1 4 7 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T2	3.3.4.0.0.0

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_13L_2_331443_1D_bgbmin.cif
# energy = 0.742762
#FD = 1.75 T-atoms/1000 Angstroms^3

_cell_length_a           13.4207
_cell_length_b           47.5575
_cell_length_c           5.3846
_cell_angle_alpha        90.0000
_cell_angle_beta         85.9286
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34192 0.50942 0.03864
O O_11_1 0.28372 0.50672 0.31625
O O_12_1 0.42307 0.48804 0.08287
O O_12_2 0.41015 0.46101 0.44853
Si Si2 0.50000 0.47236 0.25000

_iza_sc_Energy_eV_TO2 = 0.742762

_iza_sc_FrameworkDensity = 1.750244

_iza_sc_avgTD10 = 59.667

loop_
_iza_sc_CoordinationSequence
1 4 7 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
3.3.4.0.0.0
3.3.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.341919 0.509424 0.038642
EDGE 1 0.341919 0.490576 0.538642
EDGE 1 0.500000 0.472364 0.250000
EDGE 1 0.500000 0.527636 -0.250000
EDGE 1 0.341919 0.490576 -0.461358
ATOM 2 4 0.500000 0.472364 0.250000
EDGE 2 0.341919 0.509424 0.038642
EDGE 2 0.658081 0.490576 -0.038642
EDGE 2 0.658081 0.509424 0.461358
EDGE 2 0.341919 0.490576 0.538642

#MMJT_TO_anneal_parms 17 13.420683350 47.557536134 5.384633512 1.499736747 0.341919036 0.509424196 0.038641993 0.472364451 0.283717761 0.506722391 0.316248147 0.423069265 0.488038262 0.082870837 0.410146151 0.461007197 0.448534867 0.742761605
# Graph Descriptor
# 13
# 2
# 0 2 
# 3
# 0 23 0
# 0 0 1
# 0 17 1

Viewer

13L_2_331443

CIF file

CGD file