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2L_2_409337

Structure Data

Name

2L_2_409337

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

12.480

UC volume (Å³)

320.504

avg. TD₁₀

216

Lattice Parameters

11.000

16.654

7.153

163.487

70.614

115.345

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_409337_2D_bgbmin.cif
# energy = 0.670521
#FD = 12.48 T-atoms/1000 Angstroms^3

_cell_length_a           10.9998
_cell_length_b           16.6539
_cell_length_c           7.1530
_cell_angle_alpha        163.4869
_cell_angle_beta         70.6137
_cell_angle_gamma        115.3452
_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 0.06245 0.36130
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.14938 0.32594 0.96586
O O_12_2 0.04190 1.26695 0.24848
O O_12_3 0.14176 0.85290 0.35491
Si Si2 0.11971 0.49379 0.54163
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.670521

_iza_sc_FrameworkDensity = 12.480224

_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 0.000003 0.062448 0.361299
EDGE 1 -0.000003 -0.062448 -0.361299
EDGE 1 0.119712 0.493786 1.541629
EDGE 1 -0.119712 -0.493786 -0.541629
EDGE 1 -0.119712 0.506214 1.458371
ATOM 2 4 0.119712 0.493786 0.541629
EDGE 2 -0.119712 0.506214 0.458371
EDGE 2 0.000003 0.062448 -0.638701
EDGE 2 -0.000003 -0.062448 -0.361299
EDGE 2 -0.000003 0.937552 1.638701

#MMJT_TO_anneal_parms 21 10.999821655 16.653858433 7.153044688 2.853384187 1.232441798 2.013153124 0.000003403 0.062448245 0.361298613 0.119712057 0.493785541 0.541629008 0.149382490 0.325941592 0.965861104 0.041897922 1.266945475 0.248483387 0.141757948 0.852897051 0.354905464 0.670520705
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 9 1
# 0 14 1
# 1 13 1

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2L_2_409337

CIF file

CGD file