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10L_2_10424

Structure Data

Name

10L_2_10424

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

26.044

UC volume (Å³)

230.381

avg. TD₁₀

463

Lattice Parameters

5.273

10.743

4.351

90.000

110.816

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132
VS T1	6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
CS T2	1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131
VS T2	6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.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_10424_2D_bgbmin.cif
# energy = 0.429344
#FD = 26.04 T-atoms/1000 Angstroms^3

_cell_length_a           5.2727
_cell_length_b           10.7434
_cell_length_c           4.3510
_cell_angle_alpha        90.0000
_cell_angle_beta         110.8164
_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 0.19607 0.24075 0.38911
O O_11_1 0.00000 0.25570 1.00000
O O_11_2 0.00000 0.15189 0.50000
O O_11_3 0.50000 0.17584 0.50000
O O_12_1 0.24997 0.37371 0.58433
Si Si2 0.20507 0.50000 0.76675
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.429344

_iza_sc_FrameworkDensity = 26.043631

_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 0.196073 0.240755 0.389109
EDGE 1 -0.196073 0.240755 -0.389109
EDGE 1 -0.196073 0.240755 0.610891
EDGE 1 0.803927 0.240755 0.610891
EDGE 1 0.205070 0.500000 0.766749
ATOM 2 4 0.205070 0.500000 0.766749
EDGE 2 -0.205070 0.500000 1.233251
EDGE 2 0.794930 0.500000 1.233251
EDGE 2 0.196073 0.240755 0.389109
EDGE 2 0.196073 0.759245 0.389109

#MMJT_TO_anneal_parms 15 5.272713281 10.743443293 4.350996420 1.934111372 0.196073304 0.240754715 0.389109479 0.205069901 0.766749401 0.255695906 0.151892493 0.175841920 0.249968445 0.373710478 0.584334662 0.429344475
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 7 0
# 0 0 1
# 1 5 1
# 1 8 1

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10L_2_10424

CIF file

CGD file