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13L_2_30790

Structure Data

Name

13L_2_30790

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

33.333

UC volume (Å³)

240.003

avg. TD₁₀

505

Lattice Parameters

19.206

2.953

18.421

90.000

166.721

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.6.6.6_{2}.0
CS T2	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.5.6_{2}.6.6

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_30790_2D_bgbmin.cif
# energy = 0.867250
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.2063
_cell_length_b           2.9533
_cell_length_c           18.4209
_cell_angle_alpha        90.0000
_cell_angle_beta         166.7208
_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 0.21156 0.73915 0.04612
O O_11_1 0.19190 0.23888 -0.01875
O O_12_1 0.03730 0.43801 0.14748
O O_12_2 0.50595 0.91397 0.39144
Si Si2 0.25933 0.25595 0.31055
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.867250

_iza_sc_FrameworkDensity = 33.332756

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.211561 0.739148 0.046122
EDGE 1 0.211561 1.739148 0.046122
EDGE 1 -0.259334 0.744053 -0.310549
EDGE 1 0.740666 0.744053 0.689451
EDGE 1 0.211561 -0.260852 0.046122
ATOM 2 4 0.259334 0.255947 0.310549
EDGE 2 -0.259334 -0.255947 -0.310549
EDGE 2 0.740666 0.744053 0.689451
EDGE 2 -0.211561 0.260852 -0.046122
EDGE 2 0.788439 0.260852 0.953878

#MMJT_TO_anneal_parms 19 19.206263266 2.953312748 18.420906590 2.909826241 0.211561074 0.739147761 0.046121830 0.259334197 0.255946779 0.310549493 0.191903965 0.238878966 -0.018745295 0.037300292 0.438010454 0.147478905 0.505950338 0.913966882 0.391441439 0.867249990
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 18 1
# 1 9 1
# 1 18 1

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13L_2_30790

CIF file

CGD file