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17L_2_43980

Structure Data

Name

17L_2_43980

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

32.035

UC volume (Å³)

249.726

avg. TD₁₀

652

Lattice Parameters

12.971

3.798

5.069

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 43 60 74 87 102 117 132 147 162 178 194 210
VS T1	6.6.6.6_{2}.6.6_{2}
CS T2	1 4 10 22 43 61 72 85 100 115 130 146 162 178 194 210
VS T2	4.6.4.6_{2}.6.8_{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_17L_2_43980_2D_bgbmin.cif
# energy = 0.636463
#FD = 32.03 T-atoms/1000 Angstroms^3

_cell_length_a           12.9712
_cell_length_b           3.7982
_cell_length_c           5.0688
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10884 0.25976 0.25016
O O_11_1 0.00000 0.47574 0.25000
O O_11_2 0.10228 0.00000 1.00000
O O_11_3 0.10805 0.00000 0.50000
O O_12_1 0.21273 0.48643 0.74649
Si Si2 0.32173 0.26793 0.77749
O O_22_1 0.35676 0.00000 0.50000
O O_22_2 0.29680 0.00000 1.00000
O O_22_3 0.39635 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.636463

_iza_sc_FrameworkDensity = 32.034904

_iza_sc_avgTD10 = 650.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 61 72 85 100 115 130 146 162 178 194 210 
1 4 12 26 43 60 74 87 102 117 132 147 162 178 194 210

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
6.6.6.6_{2}.6.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.108842 0.259761 0.250163
EDGE 1 -0.108842 0.259761 0.249837
EDGE 1 0.108842 -0.259761 -0.250163
EDGE 1 0.108842 -0.259761 0.749837
EDGE 1 0.321726 0.732074 0.222505
ATOM 2 4 0.321726 0.267926 0.777495
EDGE 2 0.321726 -0.267926 0.222505
EDGE 2 0.321726 -0.267926 1.222505
EDGE 2 0.321726 0.732074 1.222505
EDGE 2 0.108842 0.740239 0.749837

#MMJT_TO_anneal_parms 18 12.971247922 3.798193724 5.068829574 0.108841743 0.259760997 0.250163112 0.321725665 0.267925869 0.777494580 0.475737179 0.102275892 0.108048137 0.212734914 0.486432564 0.746494296 0.356761432 0.296797605 0.396348725 0.636462634
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 15 0
# 0 16 0
# 0 19 1
# 1 16 1
# 1 17 1
# 1 20 1

Viewer

17L_2_43980

CIF file

CGD file