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10L_2_11798

Structure Data

Name

10L_2_11798

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

16.527

UC volume (Å³)

363.049

avg. TD₁₀

512

Lattice Parameters

22.102

5.748

3.172

90.000

115.725

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 46 58 70 82 94 106 118 130 142 154 166
VS T1	3.0.8_{3}.8_{3}.8_{3}.8_{3}
CS T2	1 4 8 16 30 44 56 68 80 92 104 116 128 140 152 164
VS T2	3.4.4.8_{2}.8_{4}.0

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_11798_2D_bgbmin.cif
# energy = 0.491295
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           22.1021
_cell_length_b           5.7476
_cell_length_c           3.1723
_cell_angle_alpha        90.0000
_cell_angle_beta         115.7248
_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 0.07086 0.25007 0.45667
O O_11_1 0.00000 0.23745 0.50000
O O_11_2 0.07520 0.00000 0.22245
O O_11_3 0.06583 0.50000 0.19863
O O_12_1 0.14408 0.27528 0.91222
Si Si2 0.19377 0.50000 0.07003
O O_22_1 0.23156 0.50000 -0.31531

_iza_sc_Energy_eV_TO2 = 0.491295

_iza_sc_FrameworkDensity = 16.526558

_iza_sc_avgTD10 = 510.667

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 44 56 68 80 92 104 116 128 140 152 164 
1 4 10 21 34 46 58 70 82 94 106 118 130 142 154 166

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.8_{4}.0
3.0.8_{3}.8_{3}.8_{3}.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.070862 0.250075 0.456667
EDGE 1 -0.070862 0.250075 0.543333
EDGE 1 0.070862 -0.250075 0.456667
EDGE 1 0.070862 0.749925 0.456667
EDGE 1 0.193767 0.500000 1.070034
ATOM 2 4 0.193767 0.500000 0.070034
EDGE 2 0.193767 0.500000 1.070034
EDGE 2 0.070862 0.250075 -0.543333
EDGE 2 0.193767 0.500000 -0.929966
EDGE 2 0.070862 0.749925 -0.543333

#MMJT_TO_anneal_parms 19 22.102139770 5.747637302 3.172295155 2.019777949 0.070862393 0.250074631 0.456666716 0.193767470 0.070033810 0.237446357 0.075204710 0.222447951 0.065825833 0.198626079 0.144078366 0.275282646 0.912217252 0.231560644 -0.315310456 0.491294765
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 4 0
# 0 21 0
# 0 24 0
# 0 1 1
# 1 1 1

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10L_2_11798

CIF file

CGD file