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10L_2_5862

Structure Data

Name

10L_2_5862

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.167

UC volume (Å³)

466.007

avg. TD₁₀

303

Lattice Parameters

5.245

9.777

9.087

90.000

90.012

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_5862_2D_bgbmin.cif
# energy = 0.009890
#FD = 17.17 T-atoms/1000 Angstroms^3

_cell_length_a           5.2452
_cell_length_b           9.7772
_cell_length_c           9.0869
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0117
_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 0.03814 0.16520 0.16606
O O_11_1 0.00000 0.22227 1.00000
O O_11_2 0.03789 0.00000 0.16413
O O_12_1 0.19246 0.21976 0.73074
O O_12_2 0.30759 0.21978 0.23073
Si Si2 0.46185 0.16521 0.66601
O O_22_1 0.50000 0.22223 0.50000
O O_22_2 0.46230 0.00000 0.66404

_iza_sc_Energy_eV_TO2 = 0.009890

_iza_sc_FrameworkDensity = 17.166981

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.038145 0.165204 0.166055
EDGE 1 -0.038145 0.165204 -0.166055
EDGE 1 0.038145 -0.165204 0.166055
EDGE 1 -0.461848 0.165209 0.333990
EDGE 1 0.538152 0.165209 0.333990
ATOM 2 4 0.461848 0.165209 0.666010
EDGE 2 0.538152 0.165209 0.333990
EDGE 2 0.461848 -0.165209 0.666010
EDGE 2 -0.038145 0.165204 0.833945
EDGE 2 0.961855 0.165204 0.833945

#MMJT_TO_anneal_parms 22 5.245233741 9.777206536 9.086914264 1.571001242 0.038144751 0.165203762 0.166055075 0.461847856 0.165209187 0.666010041 0.222271283 0.037889682 0.164128198 0.192460295 0.219761236 0.730742235 0.307591504 0.219775179 0.230727122 0.222233449 0.462295893 0.664044863 0.009890482
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 4 1
# 0 7 1
# 1 7 1
# 1 21 1

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10L_2_5862

CIF file

CGD file