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2L_2_54522

Structure Data

Name

2L_2_54522

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

31.498

UC volume (Å³)

126.993

avg. TD₁₀

382

Lattice Parameters

15.172

7.879

3.043

82.617

74.691

148.938

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_2L_2_54522_2D_bgbmin.cif
# energy = 0.479592
#FD = 31.50 T-atoms/1000 Angstroms^3

_cell_length_a           15.1716
_cell_length_b           7.8788
_cell_length_c           3.0433
_cell_angle_alpha        82.6170
_cell_angle_beta         74.6909
_cell_angle_gamma        148.9383
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16058 0.98894 0.29781
O O_11_1 0.21275 0.98529 0.73042
O O_12_1 0.33131 0.46080 0.90021
O O_12_2 0.13502 0.47097 0.15061
Si Si2 0.24943 0.49819 0.75272
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.479592

_iza_sc_FrameworkDensity = 31.498405

_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 0.160582 0.988942 0.297814
EDGE 1 0.160582 0.988942 1.297814
EDGE 1 0.249430 1.498192 -0.247279
EDGE 1 -0.249430 0.501808 1.247279
EDGE 1 0.160582 0.988942 -0.702186
ATOM 2 4 0.249430 0.498192 0.752721
EDGE 2 -0.249430 -0.498192 1.247279
EDGE 2 0.750570 1.501808 -0.752721
EDGE 2 0.160582 -0.011058 1.297814
EDGE 2 -0.160582 0.011058 1.702186

#MMJT_TO_anneal_parms 21 15.171604437 7.878791560 3.043254667 1.441938455 1.303601993 2.599464433 0.160581688 0.988942430 0.297813741 0.249430039 0.498192362 0.752721022 0.212754466 0.985294100 0.730416467 0.331307297 0.460798566 0.900207850 0.135015237 0.470973703 0.150612853 0.479592030
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 1
# 0 14 1
# 1 11 1
# 1 24 1

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2L_2_54522

CIF file

CGD file