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2L_2_441304

Structure Data

Name

2L_2_441304

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

16.629

UC volume (Å³)

240.545

avg. TD₁₀

216

Lattice Parameters

10.046

5.049

9.745

124.767

46.990

137.827

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_441304_2D_bgbmin.cif
# energy = 0.623138
#FD = 16.63 T-atoms/1000 Angstroms^3

_cell_length_a           10.0465
_cell_length_b           5.0488
_cell_length_c           9.7449
_cell_angle_alpha        124.7675
_cell_angle_beta         46.9901
_cell_angle_gamma        137.8267
_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 0.25153 0.29448 0.47191
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.25174 -0.41721 0.67895
O O_12_2 0.31485 0.02115 0.41936
O O_12_3 0.43105 0.54045 0.28755
Si Si2 0.49117 0.00904 0.66459
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.623138

_iza_sc_FrameworkDensity = 16.628931

_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 0.251535 0.294478 0.471914
EDGE 1 -0.251535 -0.294478 0.528086
EDGE 1 0.491168 1.009037 0.664593
EDGE 1 0.508832 -0.009037 0.335407
EDGE 1 0.508832 0.990963 0.335407
ATOM 2 4 0.491168 0.009037 0.664593
EDGE 2 0.508832 -0.009037 0.335407
EDGE 2 0.251535 -0.705522 0.471914
EDGE 2 0.748465 -0.294478 0.528086
EDGE 2 0.748465 0.705522 0.528086

#MMJT_TO_anneal_parms 21 10.046509476 5.048764494 9.744920678 2.177603977 0.820132382 2.405528987 0.251534889 0.294477920 0.471913552 0.491168095 0.009037210 0.664593291 0.251744153 -0.417207190 0.678945525 0.314850279 0.021145782 0.419364950 0.431053433 0.540451166 0.287551194 0.623138369
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 3 1
# 0 19 1
# 0 22 1
# 1 19 1

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2L_2_441304

CIF file

CGD file