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10L_2_10577

Structure Data

Name

10L_2_10577

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

17.128

UC volume (Å³)

350.297

avg. TD₁₀

530

Lattice Parameters

8.777

17.512

3.932

90.000

144.573

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153
VS T1	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T2	1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152
VS T2	6.6_{2}.6.6_{2}.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_10577_2D_bgbmin.cif
# energy = 0.729996
#FD = 17.13 T-atoms/1000 Angstroms^3

_cell_length_a           8.7771
_cell_length_b           17.5118
_cell_length_c           3.9317
_cell_angle_alpha        90.0000
_cell_angle_beta         144.5733
_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 0.21307 0.34512 0.68160
O O_11_1 0.00000 0.35610 1.00000
O O_11_2 0.00000 0.28751 0.50000
O O_11_3 0.50000 0.31627 1.00000
O O_12_1 0.25387 0.42327 0.99427
Si Si2 0.26632 0.50000 0.26105
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.729996

_iza_sc_FrameworkDensity = 17.128354

_iza_sc_avgTD10 = 529.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153 
1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.213074 0.345120 0.681597
EDGE 1 -0.213074 0.345120 -0.681597
EDGE 1 -0.213074 0.345120 0.318403
EDGE 1 0.786926 0.345120 1.318403
EDGE 1 0.266316 0.500000 1.261050
ATOM 2 4 0.266316 0.500000 0.261050
EDGE 2 -0.266316 0.500000 -0.261050
EDGE 2 0.733684 0.500000 1.738950
EDGE 2 0.213074 0.345120 -0.318403
EDGE 2 0.213074 0.654880 -0.318403

#MMJT_TO_anneal_parms 15 8.777072302 17.511779551 3.931706800 2.523279282 0.213074220 0.345119850 0.681597475 0.266316168 0.261049916 0.356104544 0.287514039 0.316266051 0.253868322 0.423265311 0.994273934 0.729996396
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 1 1
# 1 3 1
# 1 8 1

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10L_2_10577

CIF file

CGD file