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2L_2_110323

Structure Data

Name

2L_2_110323

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

32.267

UC volume (Å³)

123.965

avg. TD₁₀

382

Lattice Parameters

10.309

7.721

8.629

159.439

139.804

54.687

Topological Data

CS and VS

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

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_110323_2D_bgbmin.cif
# energy = 0.538926
#FD = 32.27 T-atoms/1000 Angstroms^3

_cell_length_a           10.3094
_cell_length_b           7.7214
_cell_length_c           8.6293
_cell_angle_alpha        159.4394
_cell_angle_beta         139.8044
_cell_angle_gamma        54.6868
_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 0.21170 0.19940 0.06491
O O_11_1 0.27243 -0.09576 0.72111
O O_12_1 0.33997 0.08838 1.23267
O O_12_2 0.09466 1.27524 0.59039
Si Si2 0.24407 0.46807 0.72132
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.538926

_iza_sc_FrameworkDensity = 32.266869

_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 0.211699 0.199404 0.064908
EDGE 1 0.211699 1.199404 1.064908
EDGE 1 0.244072 -0.531935 -0.278684
EDGE 1 -0.244072 -0.468065 -0.721316
EDGE 1 0.211699 -0.800596 -0.935092
ATOM 2 4 0.244072 0.468065 0.721316
EDGE 2 -0.244072 -0.468065 -0.721316
EDGE 2 0.755928 0.531935 1.278684
EDGE 2 0.211699 1.199404 1.064908
EDGE 2 -0.211699 -0.199404 -0.064908

#MMJT_TO_anneal_parms 21 10.309430004 7.721444624 8.629349901 2.782742539 2.440047436 0.954464618 0.211698951 0.199404132 0.064908075 0.244071668 0.468065471 0.721316170 0.272429980 -0.095759156 0.721112537 0.339972035 0.088378123 1.232669905 0.094662534 1.275235738 0.590394852 0.538925994
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 9 1
# 1 9 1
# 1 23 1

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2L_2_110323

CIF file

CGD file