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14L_2_92749

Structure Data

Name

14L_2_92749

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

3.058

UC volume (Å³)

2616.296

avg. TD₁₀

234

Lattice Parameters

4.857

79.638

9.925

90.000

137.042

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60
VS T2	3.5.5.5.0.0

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_14L_2_92749_2D_bgbmin.cif
# energy = 0.802500
#FD = 3.06 T-atoms/1000 Angstroms^3

_cell_length_a           4.8574
_cell_length_b           79.6380
_cell_length_c           9.9248
_cell_angle_alpha        90.0000
_cell_angle_beta         137.0421
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47682 0.00012 0.15162
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.60260 0.01791 0.28676
O O_12_2 0.75616 -0.01690 0.28601
Si Si2 0.77653 0.01265 0.50106
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.802500

_iza_sc_FrameworkDensity = 3.057770

_iza_sc_avgTD10 = 233.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 17 22 24 30 35 36 43 48 48 56 61 60 
1 4 8 14 16 20 28 28 32 42 40 44 56 52 56 70

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.476819 0.000125 0.151619
EDGE 1 -0.476819 -0.000125 -0.151619
EDGE 1 0.523181 -0.000125 -0.151619
EDGE 1 0.776526 0.012655 0.501062
EDGE 1 1.223474 -0.012655 0.498938
ATOM 2 4 0.776526 0.012655 0.501062
EDGE 2 0.223474 -0.012655 0.498938
EDGE 2 1.223474 -0.012655 0.498938
EDGE 2 0.476819 0.000125 0.151619
EDGE 2 1.523181 -0.000125 0.848381

#MMJT_TO_anneal_parms 16 4.857353846 79.638047706 9.924849976 2.391835952 0.476818741 0.000124845 0.151618786 0.776526443 0.012654657 0.501062296 0.602601367 0.017907285 0.286758902 0.756158314 -0.016897053 0.286010098 0.802500160
# Graph Descriptor
# 14
# 2
# 0 0 
# 6
# 0 9 0
# 0 12 0
# 0 0 1
# 0 16 1
# 1 13 1
# 1 16 1

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14L_2_92749

CIF file

CGD file