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10L_2_10347

Structure Data

Name

10L_2_10347

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

24.277

UC volume (Å³)

247.145

avg. TD₁₀

463

Lattice Parameters

4.342

11.531

5.284

90.000

69.102

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131
VS T1	6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}
CS T2	1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132
VS T2	6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

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_10347_2D_bgbmin.cif
# energy = 0.477058
#FD = 24.28 T-atoms/1000 Angstroms^3

_cell_length_a           4.3419
_cell_length_b           11.5306
_cell_length_c           5.2841
_cell_angle_alpha        90.0000
_cell_angle_beta         69.1024
_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 0.10947 0.25981 0.19777
O O_11_1 0.00000 0.17770 1.00000
O O_11_2 0.00000 0.19790 0.50000
O O_11_3 0.50000 0.27397 1.00000
O O_12_1 0.08977 0.38232 0.74208
Si Si2 0.26586 0.50000 0.79429
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.477058

_iza_sc_FrameworkDensity = 24.277471

_iza_sc_avgTD10 = 461.667

loop_
_iza_sc_CoordinationSequence
1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132 
1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.109470 0.259806 0.197768
EDGE 1 -0.109470 0.259806 -0.197768
EDGE 1 -0.109470 0.259806 0.802232
EDGE 1 0.890530 0.259806 -0.197768
EDGE 1 -0.265861 0.500000 0.205708
ATOM 2 4 0.265861 0.500000 0.794292
EDGE 2 0.734139 0.500000 0.205708
EDGE 2 0.734139 0.500000 1.205708
EDGE 2 -0.109470 0.259806 0.802232
EDGE 2 -0.109470 0.740194 0.802232

#MMJT_TO_anneal_parms 15 4.341862343 11.530620121 5.284089107 1.206064869 0.109469667 0.259806018 0.197767709 0.265861202 0.794292132 0.177699532 0.197897114 0.273965023 0.089768730 0.382321945 0.742083107 0.477057516
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 4 1
# 1 7 1
# 1 8 1

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10L_2_10347

CIF file

CGD file