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11L_2_53060

Structure Data

Name

11L_2_53060

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

13.965

UC volume (Å³)

572.862

avg. TD₁₀

216

Lattice Parameters

7.087

17.175

5.015

90.000

110.220

90.000

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_11L_2_53060_2D_bgbmin.cif
# energy = 0.619462
#FD = 13.97 T-atoms/1000 Angstroms^3

_cell_length_a           7.0874
_cell_length_b           17.1748
_cell_length_c           5.0153
_cell_angle_alpha        90.0000
_cell_angle_beta         110.2202
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23481 0.01263 0.18498
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.25263 0.03484 0.50677
O O_12_2 0.31959 0.08840 1.04570
O O_12_3 0.35526 -0.07227 0.19342
Si Si2 0.41354 0.06771 0.79999
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.619462

_iza_sc_FrameworkDensity = 13.965061

_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 0.234806 0.012634 0.184978
EDGE 1 -0.234806 -0.012634 -0.184978
EDGE 1 0.413543 0.067712 0.799992
EDGE 1 0.413543 0.067712 -0.200008
EDGE 1 0.586457 -0.067712 0.200008
ATOM 2 4 0.413543 0.067712 0.799992
EDGE 2 0.586457 -0.067712 1.200008
EDGE 2 0.234806 0.012634 0.184978
EDGE 2 0.234806 0.012634 1.184978
EDGE 2 0.765194 -0.012634 0.815022

#MMJT_TO_anneal_parms 19 7.087351391 17.174828481 5.015291043 1.923705765 0.234805872 0.012633846 0.184978126 0.413543258 0.067711743 0.799992155 0.252630795 0.034837532 0.506770694 0.319588121 0.088404204 1.045704942 0.355259090 -0.072270320 0.193419273 0.619462419
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 13 1
# 1 14 1

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11L_2_53060

CIF file

CGD file