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11L_2_11360

Structure Data

Name

11L_2_11360

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

12.910

UC volume (Å³)

619.669

avg. TD₁₀

Lattice Parameters

9.291

24.104

2.780

90.000

95.572

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_11360_1D_bgbmin.cif
# energy = 0.109790
#FD = 12.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.2911
_cell_length_b           24.1040
_cell_length_c           2.7801
_cell_angle_alpha        90.0000
_cell_angle_beta         95.5718
_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 0.23978 0.00453 0.07764
O O_11_1 0.33312 -0.00107 0.60787
O O_12_1 0.16050 0.06451 0.05252
O O_12_2 1.11732 -0.04295 1.03768
Si Si2 0.00060 0.09209 0.00129
O O_22_1 -0.01840 0.12759 -0.50488

_iza_sc_Energy_eV_TO2 = 0.109790

_iza_sc_FrameworkDensity = 12.909927

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.239782 0.004533 0.077636
EDGE 1 0.239782 0.004533 1.077636
EDGE 1 0.000600 0.092087 0.001288
EDGE 1 -0.000600 -0.092087 -0.001288
EDGE 1 0.239782 0.004533 -0.922364
ATOM 2 4 0.000600 0.092087 0.001288
EDGE 2 0.000600 0.092087 1.001288
EDGE 2 0.239782 0.004533 0.077636
EDGE 2 -0.239782 -0.004533 -0.077636
EDGE 2 0.000600 0.092087 -0.998712

#MMJT_TO_anneal_parms 22 9.291135003 24.103950517 2.780135420 1.668042138 0.239782331 0.004532575 0.077636121 0.000599592 0.092087327 0.001288102 0.333119150 -0.001069711 0.607867150 0.160501072 0.064513402 0.052515284 1.117321531 -0.042945511 1.037682069 -0.018399220 0.127591175 -0.504876509 0.109790009
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 9 1
# 1 1 1

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11L_2_11360

CIF file

CGD file