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2L_2_57214

Structure Data

Name

2L_2_57214

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

33.108

UC volume (Å³)

120.819

avg. TD₁₀

565

Lattice Parameters

10.846

9.647

2.921

105.507

71.624

155.355

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.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_2L_2_57214_2D_bgbmin.cif
# energy = 0.788590
#FD = 33.11 T-atoms/1000 Angstroms^3

_cell_length_a           10.8461
_cell_length_b           9.6470
_cell_length_c           2.9213
_cell_angle_alpha        105.5071
_cell_angle_beta         71.6235
_cell_angle_gamma        155.3548
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25084 0.08123 0.04408
O O_11_1 0.24509 0.16462 0.62477
O O_12_1 0.02256 1.29766 0.85048
O O_12_2 0.53116 0.25824 0.75069
Si Si2 0.24847 0.64559 0.66105
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.788590

_iza_sc_FrameworkDensity = 33.107694

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.250836 0.081230 0.044080
EDGE 1 0.250836 0.081230 1.044080
EDGE 1 -0.248467 -0.645593 0.338945
EDGE 1 0.751533 0.354407 -0.661055
EDGE 1 0.250836 0.081230 -0.955920
ATOM 2 4 0.248467 0.645593 0.661055
EDGE 2 -0.248467 0.354407 0.338945
EDGE 2 0.751533 1.354407 1.338945
EDGE 2 -0.250836 -0.081230 0.955920
EDGE 2 0.749164 0.918770 -0.044080

#MMJT_TO_anneal_parms 21 10.846054356 9.646972351 2.921301318 1.841446244 1.250065381 2.711452445 0.250835680 0.081229691 0.044079678 0.248466589 0.645592977 0.661054965 0.245087429 0.164619706 0.624767775 0.022557194 1.297655162 0.850475684 0.531155408 0.258236767 0.750688145 0.788590159
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 21 1
# 1 13 1
# 1 26 1

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2L_2_57214

CIF file

CGD file