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10L_2_12204

Structure Data

Name

10L_2_12204

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

18.222

UC volume (Å³)

219.522

avg. TD₁₀

382

Lattice Parameters

6.475

12.452

3.073

90.000

62.385

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_12204_2D_bgbmin.cif
# energy = 0.568025
#FD = 18.22 T-atoms/1000 Angstroms^3

_cell_length_a           6.4751
_cell_length_b           12.4523
_cell_length_c           3.0726
_cell_angle_alpha        90.0000
_cell_angle_beta         62.3853
_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 0.50000 0.30374 0.50000
O O_11_1 0.50000 0.24073 1.00000
O O_12_1 0.27061 0.38125 0.75519
Si Si2 0.25014 0.50000 0.00341
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.568025

_iza_sc_FrameworkDensity = 18.221662

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.303735 0.500000
EDGE 1 0.500000 0.303735 1.500000
EDGE 1 0.250136 0.500000 1.003409
EDGE 1 0.500000 0.303735 -0.500000
EDGE 1 0.749864 0.500000 -0.003409
ATOM 2 4 0.250136 0.500000 0.003409
EDGE 2 -0.250136 0.500000 0.996591
EDGE 2 0.749864 0.500000 -0.003409
EDGE 2 0.500000 0.303735 -0.500000
EDGE 2 0.500000 0.696265 -0.500000

#MMJT_TO_anneal_parms 11 6.475080240 12.452303997 3.072571057 1.088828710 0.303735190 0.250136469 0.003408605 0.240728698 0.270613115 0.381253229 0.755190199 0.568024762
# Graph Descriptor
# 10
# 2
# 5 20 
# 4
# 0 1 0
# 0 1 1
# 1 4 1
# 1 6 1

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10L_2_12204

CIF file

CGD file