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10L_2_10118

Structure Data

Name

10L_2_10118

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

11.210

UC volume (Å³)

535.244

avg. TD₁₀

109

Lattice Parameters

13.978

13.249

2.906

90.000

83.896

90.000

Topological Data

CS and VS

CS T1	1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12
VS T1	3.5_{2}.5.5.5.5
CS T2	1 4 8 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T2	3.0.4.5.4.5

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_10118_1D_bgbmin.cif
# energy = 0.634716
#FD = 11.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.9784
_cell_length_b           13.2493
_cell_length_c           2.9065
_cell_angle_alpha        90.0000
_cell_angle_beta         83.8963
_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 0.27420 0.38558 0.61002
O O_11_1 0.30618 0.33236 1.09370
O O_11_2 0.31654 0.50000 0.58840
O O_12_1 0.15688 0.39490 0.66994
Si Si2 0.09687 0.50000 0.70045
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.634716

_iza_sc_FrameworkDensity = 11.209684

_iza_sc_avgTD10 = 108.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
3.0.4.5.4.5
3.5_{2}.5.5.5.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.274198 0.385579 0.610015
EDGE 1 0.274198 0.385579 1.610015
EDGE 1 0.274198 0.614421 0.610015
EDGE 1 0.096871 0.500000 0.700445
EDGE 1 0.274198 0.385579 -0.389985
ATOM 2 4 0.096871 0.500000 0.700445
EDGE 2 -0.096871 0.500000 0.299555
EDGE 2 -0.096871 0.500000 1.299555
EDGE 2 0.274198 0.385579 0.610015
EDGE 2 0.274198 0.614421 0.610015

#MMJT_TO_anneal_parms 17 13.978382330 13.249328643 2.906538411 1.464266599 0.274197850 0.385578674 0.610015436 0.096871175 0.700445427 0.306177535 0.332363059 1.093698449 0.316542656 0.588397133 0.156877549 0.394899514 0.669943357 0.634715917
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 24 0
# 0 0 1
# 1 4 1
# 1 5 1

Viewer

10L_2_10118

CIF file

CGD file