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10L_2_10075

Structure Data

Name

10L_2_10075

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

22.770

UC volume (Å³)

263.504

avg. TD₁₀

414

Lattice Parameters

13.923

7.325

2.911

90.000

62.567

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118
VS T1	4.5.4.5.8_{2}.0
CS T2	1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118
VS T2	5.5.5.5.5_{2}.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_10L_2_10075_2D_bgbmin.cif
# energy = 0.633564
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           13.9226
_cell_length_b           7.3249
_cell_length_c           2.9112
_cell_angle_alpha        90.0000
_cell_angle_beta         62.5669
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29345 0.21922 0.61861
O O_11_1 0.35188 0.27571 0.98994
O O_11_2 0.27827 0.00000 0.65239
O O_12_1 0.17352 0.30746 0.88220
Si Si2 0.10911 0.50000 0.00921
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.633564

_iza_sc_FrameworkDensity = 22.770369

_iza_sc_avgTD10 = 413.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 30 38 46 54 62 70 78 86 94 102 110 118 
1 4 12 20 28 38 46 54 62 70 78 86 94 102 110 118

loop_
_iza_sc_VertexSymbols
4.5.4.5.8_{2}.0
5.5.5.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.293448 0.219220 0.618610
EDGE 1 0.293448 0.219220 1.618610
EDGE 1 0.293448 -0.219220 0.618610
EDGE 1 0.109109 0.500000 1.009209
EDGE 1 0.293448 0.219220 -0.381390
ATOM 2 4 0.109109 0.500000 0.009209
EDGE 2 -0.109109 0.500000 -0.009209
EDGE 2 -0.109109 0.500000 0.990791
EDGE 2 0.293448 0.219220 -0.381390
EDGE 2 0.293448 0.780780 -0.381390

#MMJT_TO_anneal_parms 17 13.922646131 7.324869485 2.911166289 1.091998239 0.293447567 0.219220209 0.618609675 0.109109213 0.009208845 0.351878955 0.275706490 0.989935942 0.278269666 0.652387573 0.173518882 0.307457515 0.882203692 0.633564018
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 21 0
# 0 1 1
# 1 3 1
# 1 4 1

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10L_2_10075

CIF file

CGD file