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10L_2_10128

Structure Data

Name

10L_2_10128

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

9.073

UC volume (Å³)

661.303

avg. TD₁₀

109

Lattice Parameters

17.227

16.378

2.914

90.000

53.541

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_10128_1D_bgbmin.cif
# energy = 0.642581
#FD = 9.07 T-atoms/1000 Angstroms^3

_cell_length_a           17.2271
_cell_length_b           16.3780
_cell_length_c           2.9142
_cell_angle_alpha        90.0000
_cell_angle_beta         53.5409
_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 0.27541 0.40734 0.78256
O O_11_1 0.30724 0.36435 1.17071
O O_11_2 0.31797 0.50000 0.63294
O O_12_1 0.15807 0.41539 1.19476
Si Si2 0.09707 0.50000 0.40897
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 = 0.642581

_iza_sc_FrameworkDensity = 9.073134

_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 0.275406 0.407340 0.782563
EDGE 1 0.275406 0.407340 1.782563
EDGE 1 0.275406 0.592660 0.782563
EDGE 1 0.097066 0.500000 1.408966
EDGE 1 0.275406 0.407340 -0.217437
ATOM 2 4 0.097066 0.500000 0.408966
EDGE 2 -0.097066 0.500000 0.591034
EDGE 2 -0.097066 0.500000 1.591034
EDGE 2 0.275406 0.407340 -0.217437
EDGE 2 0.275406 0.592660 -0.217437

#MMJT_TO_anneal_parms 17 17.227146932 16.377967499 2.914153056 0.934465752 0.275406345 0.407339892 0.782562715 0.097065646 0.408965769 0.307242242 0.364349394 1.170714758 0.317966065 0.632935417 0.158070700 0.415386703 1.194763559 0.642581244
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 24 0
# 0 1 1
# 1 4 1
# 1 5 1

Viewer

10L_2_10128

CIF file

CGD file