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2L_2_412669

Structure Data

Name

2L_2_412669

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

2.455

UC volume (Å³)

1629.050

avg. TD₁₀

216

Lattice Parameters

5.022

7.116

52.117

71.593

87.314

110.498

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_412669_2D_bgbmin.cif
# energy = 0.619754
#FD = 2.46 T-atoms/1000 Angstroms^3

_cell_length_a           5.0217
_cell_length_b           7.1160
_cell_length_c           52.1175
_cell_angle_alpha        71.5930
_cell_angle_beta         87.3144
_cell_angle_gamma        110.4976
_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 0.17470 0.22287 0.00441
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23832 0.42558 0.97442
O O_12_2 0.01474 0.76702 0.96889
O O_12_3 0.48186 0.22021 0.01226
Si Si2 0.24526 0.65214 0.97612
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.619754

_iza_sc_FrameworkDensity = 2.455425

_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 0.174696 0.222872 0.004410
EDGE 1 -0.174696 -0.222872 -0.004410
EDGE 1 0.245261 0.652138 -0.023883
EDGE 1 -0.245261 0.347862 0.023883
EDGE 1 0.754739 0.347862 0.023883
ATOM 2 4 0.245261 0.652138 0.976117
EDGE 2 -0.245261 0.347862 1.023883
EDGE 2 0.174696 0.222872 1.004410
EDGE 2 -0.174696 0.777128 0.995590
EDGE 2 0.825304 0.777128 0.995590

#MMJT_TO_anneal_parms 21 5.021674056 7.116017542 52.117490486 1.249533145 1.523924565 1.928546106 0.174695836 0.222871773 0.004409607 0.245261402 0.652138386 0.976117128 0.238318445 0.425580307 0.974422685 0.014737424 0.767018957 0.968887016 0.481863390 0.220206360 0.012255669 0.619754109
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 22 1
# 1 14 1

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2L_2_412669

CIF file

CGD file