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14L_2_56579

Structure Data

Name

14L_2_56579

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

32.871

UC volume (Å³)

243.375

avg. TD₁₀

382

Lattice Parameters

6.464

13.945

5.741

90.000

151.948

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_56579_2D_bgbmin.cif
# energy = 0.484114
#FD = 32.87 T-atoms/1000 Angstroms^3

_cell_length_a           6.4639
_cell_length_b           13.9454
_cell_length_c           5.7412
_cell_angle_alpha        90.0000
_cell_angle_beta         151.9481
_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 0.00033 0.17461 0.99765
O O_11_1 0.49966 0.23167 1.49674
O O_12_1 -0.00562 0.10542 0.76025
O O_12_2 0.01237 0.10555 1.24236
Si Si2 0.74912 0.00038 0.49965
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 = 0.484114

_iza_sc_FrameworkDensity = 32.871430

_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 0.000334 0.174613 0.997647
EDGE 1 1.000334 0.174613 1.997647
EDGE 1 -0.250884 0.000379 0.499651
EDGE 1 0.250884 -0.000379 1.500349
EDGE 1 -0.999666 0.174613 -0.002353
ATOM 2 4 0.749116 0.000379 0.499651
EDGE 2 0.250884 -0.000379 -0.499651
EDGE 2 0.250884 -0.000379 0.500349
EDGE 2 1.000334 0.174613 0.997647
EDGE 2 0.999666 -0.174613 1.002353

#MMJT_TO_anneal_parms 19 6.463866144 13.945371565 5.741171229 2.651994520 0.000333525 0.174613373 0.997646959 0.749115690 0.000379090 0.499651492 0.499657851 0.231670355 1.496740116 -0.005615409 0.105416899 0.760252943 0.012365603 0.105554682 1.242364526 0.484114447
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 4 0
# 0 6 1
# 0 14 1
# 1 12 1
# 1 13 1

Viewer

14L_2_56579

CIF file

CGD file