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2L_2_110126

Structure Data

Name

2L_2_110126

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

31.874

UC volume (Å³)

125.494

avg. TD₁₀

382

Lattice Parameters

12.094

7.912

8.981

160.580

153.471

29.451

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_110126_2D_bgbmin.cif
# energy = 0.479577
#FD = 31.87 T-atoms/1000 Angstroms^3

_cell_length_a           12.0943
_cell_length_b           7.9118
_cell_length_c           8.9807
_cell_angle_alpha        160.5802
_cell_angle_beta         153.4714
_cell_angle_gamma        29.4512
_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 0.16605 0.99857 0.00120
O O_11_1 0.22080 0.33900 0.50622
O O_12_1 0.33257 0.18703 1.22343
O O_12_2 0.13205 0.78639 1.21597
Si Si2 0.24930 0.24814 0.99771
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.479577

_iza_sc_FrameworkDensity = 31.874026

_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 0.166048 0.998573 0.001204
EDGE 1 0.166048 1.998573 1.001204
EDGE 1 0.249303 1.248142 -0.002286
EDGE 1 -0.249303 1.751858 0.002286
EDGE 1 0.166048 -0.001427 -0.998796
ATOM 2 4 0.249303 0.248142 0.997714
EDGE 2 -0.249303 -0.248142 0.002286
EDGE 2 0.750697 -0.248142 1.002286
EDGE 2 0.166048 -0.001427 1.001204
EDGE 2 -0.166048 1.001427 0.998796

#MMJT_TO_anneal_parms 21 12.094289676 7.911829066 8.980688551 2.802653019 2.678581548 0.514019732 0.166048449 0.998572565 0.001204083 0.249302893 0.248141516 0.997714440 0.220795882 0.339002707 0.506215791 0.332570091 0.187030004 1.223426893 0.132046602 0.786390362 1.215972198 0.479576733
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 5 1
# 0 16 1
# 1 10 1
# 1 20 1

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2L_2_110126

CIF file

CGD file