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13L_2_38597

Structure Data

Name

13L_2_38597

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

31.457

UC volume (Å³)

254.318

avg. TD₁₀

565

Lattice Parameters

5.810

9.874

4.891

90.000

114.972

90.000

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_13L_2_38597_2D_bgbmin.cif
# energy = 0.778245
#FD = 31.46 T-atoms/1000 Angstroms^3

_cell_length_a           5.8098
_cell_length_b           9.8737
_cell_length_c           4.8906
_cell_angle_alpha        90.0000
_cell_angle_beta         114.9722
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24998 0.68698 0.24983
O O_11_1 0.00000 0.60190 0.25000
O O_11_2 0.50000 0.60166 0.25000
O O_12_1 0.28812 0.78638 0.52589
O O_12_2 0.21187 0.21366 0.47396
Si Si2 0.25001 0.09741 0.24984
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.778245

_iza_sc_FrameworkDensity = 31.457096

_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 0.249981 0.686975 0.249835
EDGE 1 -0.249981 0.686975 0.250165
EDGE 1 0.750019 0.686975 0.250165
EDGE 1 0.250010 0.902594 0.749836
EDGE 1 0.250010 0.902594 -0.250164
ATOM 2 4 0.250010 0.097406 0.249836
EDGE 2 -0.250010 -0.097406 -0.249836
EDGE 2 0.749990 -0.097406 0.750164
EDGE 2 0.249981 0.313025 -0.250165
EDGE 2 0.249981 0.313025 0.749835

#MMJT_TO_anneal_parms 18 5.809796812 9.873663046 4.890554606 2.006642984 0.249980510 0.686975010 0.249834909 0.250009501 0.097405860 0.249835880 0.601900228 0.601664932 0.288118043 0.786381901 0.525891002 0.211873806 0.213664424 0.473956424 0.778244835
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 23 1
# 0 24 1
# 1 9 1
# 1 16 1

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13L_2_38597

CIF file

CGD file