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11L_2_53246

Structure Data

Name

11L_2_53246

Type Code

cqe

Spacegroup

P 21/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

13.933

UC volume (Å³)

574.172

avg. TD₁₀

216

Lattice Parameters

7.101

17.173

7.130

90.000

138.673

90.000

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_11L_2_53246_2D_bgbmin.cif
# energy = 0.619464
#FD = 13.93 T-atoms/1000 Angstroms^3

_cell_length_a           7.1012
_cell_length_b           17.1732
_cell_length_c           7.1299
_cell_angle_alpha        90.0000
_cell_angle_beta         138.6733
_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 0.11414 0.06758 0.20044
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.24836 0.03470 0.49449
O O_12_2 -0.22462 0.08833 0.95650
O O_12_3 0.33683 0.07243 0.19192
Si Si2 0.55123 0.01255 0.81635
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.619464

_iza_sc_FrameworkDensity = 13.933150

_iza_sc_avgTD10 = 215.000

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

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.114136 0.067578 0.200437
EDGE 1 -0.114136 -0.067578 -0.200437
EDGE 1 0.551230 0.012548 0.816354
EDGE 1 -0.448770 0.012548 -0.183646
EDGE 1 0.448770 -0.012548 0.183646
ATOM 2 4 0.551230 0.012548 0.816354
EDGE 2 0.448770 -0.012548 1.183646
EDGE 2 0.114136 0.067578 0.200437
EDGE 2 1.114136 0.067578 1.200437
EDGE 2 0.885864 -0.067578 0.799563

#MMJT_TO_anneal_parms 19 7.101209269 17.173221213 7.129868946 2.420306140 0.114136253 0.067577892 0.200437403 0.551229770 0.012548065 0.816353605 0.248363992 0.034696141 0.494486948 -0.224620895 0.088330122 0.956500709 0.336827944 0.072426615 0.191920090 0.619463809
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 8 1
# 0 13 1
# 1 14 1

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11L_2_53246

CIF file

CGD file