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10L_2_3

Structure Data

Name

10L_2_3

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

18.032

UC volume (Å³)

443.656

avg. TD₁₀

Lattice Parameters

8.815

19.325

2.606

90.000

91.695

90.000

Topological Data

CS and VS

CS T1	1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.6.6_{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_3_1D_bgbmin.cif
# energy = 0.956543
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.8153
_cell_length_b           19.3245
_cell_length_c           2.6055
_cell_angle_alpha        90.0000
_cell_angle_beta         91.6947
_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 0.17293 0.14368 0.26269
O O_11_1 0.23383 0.10219 0.76848
O O_11_2 0.00000 0.14691 1.00000
O O_12_1 0.23430 0.21967 0.52373
Si Si2 0.17324 0.29572 0.77320
O O_22_1 0.23430 0.33711 0.27919
O O_22_2 0.00000 0.29270 1.00000

_iza_sc_Energy_eV_TO2 = 0.956543

_iza_sc_FrameworkDensity = 18.032229

_iza_sc_avgTD10 = 78.000

loop_
_iza_sc_CoordinationSequence
1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 8 9 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.6_{6}
4.4.4.4.6.6_{6}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.172933 0.143681 0.262694
EDGE 1 0.172933 0.143681 1.262694
EDGE 1 -0.172933 0.143681 -0.262694
EDGE 1 0.173244 0.295725 0.773197
EDGE 1 0.172933 0.143681 -0.737306
ATOM 2 4 0.173244 0.295725 0.773197
EDGE 2 0.173244 0.295725 1.773197
EDGE 2 -0.173244 0.295725 1.226803
EDGE 2 0.172933 0.143681 0.262694
EDGE 2 0.173244 0.295725 -0.226803

#MMJT_TO_anneal_parms 21 8.815314283 19.324466513 2.605464983 1.600373673 0.172932730 0.143681122 0.262693914 0.173244035 0.295724957 0.773196779 0.233829233 0.102190715 0.768480757 0.146913467 0.234300778 0.219672923 0.523728241 0.234301727 0.337109827 0.279188516 0.292700298 0.956543174
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 3 0
# 0 0 1
# 1 1 1
# 1 5 1

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10L_2_3

CIF file

CGD file