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10L_2_10311

Structure Data

Name

10L_2_10311

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

16.912

UC volume (Å³)

354.781

avg. TD₁₀

430

Lattice Parameters

5.812

14.482

5.101

90.000

55.721

90.000

Topological Data

CS and VS

CS T1	1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129
VS T1	4.6_{3}.6.6_{2}.6_{2}.6_{3}
CS T2	1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127
VS T2	4.6_{3}.4.6_{3}.6_{2}.6_{2}

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_10311_2D_bgbmin.cif
# energy = 0.356887
#FD = 16.91 T-atoms/1000 Angstroms^3

_cell_length_a           5.8117
_cell_length_b           14.4820
_cell_length_c           5.1014
_cell_angle_alpha        90.0000
_cell_angle_beta         55.7208
_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 0.19282 0.29445 0.12954
O O_11_1 0.00000 0.25927 1.00000
O O_11_2 0.00000 0.27348 0.50000
O O_11_3 0.50000 0.24573 1.00000
O O_12_1 0.24243 0.40446 1.08586
Si Si2 0.29733 0.50000 0.89536
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.356887

_iza_sc_FrameworkDensity = 16.911781

_iza_sc_avgTD10 = 429.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6_{2}.6_{2}.6_{3}
4.6_{3}.4.6_{3}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.192819 0.294449 0.129542
EDGE 1 -0.192819 0.294449 -0.129542
EDGE 1 -0.192819 0.294449 0.870458
EDGE 1 0.807181 0.294449 -0.129542
EDGE 1 0.297330 0.500000 -0.104641
ATOM 2 4 0.297330 0.500000 0.895359
EDGE 2 -0.297330 0.500000 1.104641
EDGE 2 0.702670 0.500000 0.104641
EDGE 2 0.192819 0.294449 1.129542
EDGE 2 0.192819 0.705551 1.129542

#MMJT_TO_anneal_parms 15 5.811746014 14.481988872 5.101380737 0.972511780 0.192818549 0.294449241 0.129541631 0.297329755 0.895358666 0.259270261 0.273483691 0.245725466 0.242429119 0.404456470 1.085863389 0.356886502
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 2 1
# 1 5 1
# 1 7 1

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10L_2_10311

CIF file

CGD file