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2L_2_406875

Structure Data

Name

2L_2_406875

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

2.523

UC volume (Å³)

1585.642

avg. TD₁₀

216

Lattice Parameters

49.776

7.146

7.301

40.732

105.522

110.656

Topological Data

CS and VS

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

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_406875_2D_bgbmin.cif
# energy = 0.641369
#FD = 2.52 T-atoms/1000 Angstroms^3

_cell_length_a           49.7759
_cell_length_b           7.1464
_cell_length_c           7.3006
_cell_angle_alpha        40.7323
_cell_angle_beta         105.5222
_cell_angle_gamma        110.6564
_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 0.00000 0.16574 0.07117
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.03190 0.23754 0.19779
O O_12_2 0.02870 1.05122 0.71584
O O_12_3 0.00872 0.52654 0.21446
Si Si2 0.02419 0.26570 0.38150
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.641369

_iza_sc_FrameworkDensity = 2.522635

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.165741 0.071171
EDGE 1 -0.000000 -0.165741 -0.071171
EDGE 1 0.024191 0.265703 0.381505
EDGE 1 -0.024191 -0.265703 0.618495
EDGE 1 -0.024191 0.734297 -0.381505
ATOM 2 4 0.024191 0.265703 0.381505
EDGE 2 -0.024191 -0.265703 0.618495
EDGE 2 0.000000 0.165741 0.071171
EDGE 2 -0.000000 -0.165741 0.928829
EDGE 2 -0.000000 0.834259 -0.071171

#MMJT_TO_anneal_parms 21 49.775898729 7.146373544 7.300637208 0.710912546 1.841710049 1.931318632 0.000000363 0.165740716 0.071171498 0.024191374 0.265702518 0.381504887 0.031903870 0.237544894 0.197785626 0.028702056 1.051223401 0.715843971 0.008719213 0.526536428 0.214460365 0.641368695
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 12 1
# 1 10 1

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2L_2_406875

CIF file

CGD file