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14L_2_31381

Structure Data

Name

14L_2_31381

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

31.772

UC volume (Å³)

251.798

avg. TD₁₀

382

Lattice Parameters

3.034

14.524

5.715

90.000

90.845

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{2}.6_{2}

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_31381_2D_bgbmin.cif
# energy = 0.480592
#FD = 31.77 T-atoms/1000 Angstroms^3

_cell_length_a           3.0339
_cell_length_b           14.5236
_cell_length_c           5.7151
_cell_angle_alpha        90.0000
_cell_angle_beta         90.8448
_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 0.00325 0.16803 0.00134
O O_11_1 0.50345 0.22286 0.00157
O O_12_1 -0.00623 0.10174 0.23319
O O_12_2 0.01038 0.10170 0.76859
Si Si2 0.75213 0.00031 0.25000
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.480592

_iza_sc_FrameworkDensity = 31.771519

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.003253 0.168030 0.001336
EDGE 1 1.003253 0.168030 0.001336
EDGE 1 -0.247873 0.000306 0.250004
EDGE 1 0.247873 -0.000306 -0.250004
EDGE 1 -0.996747 0.168030 0.001336
ATOM 2 4 0.752127 0.000306 0.250004
EDGE 2 0.247873 -0.000306 -0.250004
EDGE 2 0.247873 -0.000306 0.749996
EDGE 2 1.003253 0.168030 0.001336
EDGE 2 0.996747 -0.168030 -0.001336

#MMJT_TO_anneal_parms 19 3.033912370 14.523589083 5.715078998 1.585540701 0.003253416 0.168030481 0.001336007 0.752126638 0.000305864 0.250004251 0.503451783 0.222855441 0.001574823 -0.006234964 0.101742043 0.233185832 0.010384628 0.101703726 0.768588182 0.480591658
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 3 0
# 0 6 1
# 0 12 1
# 1 12 1
# 1 13 1

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14L_2_31381

CIF file

CGD file