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2L_2_438699

Structure Data

Name

2L_2_438699

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

15.476

UC volume (Å³)

258.459

avg. TD₁₀

216

Lattice Parameters

10.809

7.314

8.512

62.220

27.280

57.020

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_438699_2D_bgbmin.cif
# energy = 0.602236
#FD = 15.48 T-atoms/1000 Angstroms^3

_cell_length_a           10.8089
_cell_length_b           7.3143
_cell_length_c           8.5117
_cell_angle_alpha        62.2197
_cell_angle_beta         27.2802
_cell_angle_gamma        57.0204
_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 0.21810 0.00058 0.12868
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.16728 0.24638 0.15406
O O_12_2 -0.01174 1.09167 0.70982
O O_12_3 0.52064 -0.17844 0.90158
Si Si2 0.15507 0.25039 0.37136
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.602236

_iza_sc_FrameworkDensity = 15.476362

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.218101 0.000581 0.128682
EDGE 1 -0.218101 -0.000581 0.871318
EDGE 1 0.155066 0.250386 0.371361
EDGE 1 -0.155066 -0.250386 0.628639
EDGE 1 0.844934 -0.250386 -0.371361
ATOM 2 4 0.155066 0.250386 0.371361
EDGE 2 -0.155066 0.749614 0.628639
EDGE 2 0.218101 0.000581 0.128682
EDGE 2 -0.218101 -0.000581 0.871318
EDGE 2 0.781899 -0.000581 -0.128682

#MMJT_TO_anneal_parms 21 10.808885728 7.314310855 8.511702982 1.085937824 0.476129309 0.995193154 0.218101177 0.000580642 0.128682348 0.155066150 0.250385769 0.371360719 0.167275816 0.246383097 0.154063674 -0.011736214 1.091669851 0.709815393 0.520638359 -0.178442516 0.901584311 0.602236146
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 10 1
# 0 18 1
# 1 13 1

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2L_2_438699

CIF file

CGD file