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85L_2_1273

Structure Data

Name

85L_2_1273

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

22.445

UC volume (Å³)

712.862

avg. TD₁₀

466

Lattice Parameters

7.942

11.303

90.000

Topological Data

CS and VS

CS T1	1 4 11 18 26 36 45 57 69 81 91 102 112 124 134 144
VS T1	4.5.5.5_{2}.5.8
CS T2	1 4 11 21 33 44 54 65 76 86 97 108 118 129 140 150
VS T2	4.5_{2}.5.8.5.8

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_85L_2_1273_2D_bgbmin.cif
# energy = 0.534959
#FD = 22.44 T-atoms/1000 Angstroms^3

_cell_length_a           7.9417
_cell_length_b           7.9417
_cell_length_c           11.3026
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n:1'
_symmetry_Int_Tables_number 85

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00136 0.21946 0.30634
O O_11_1 0.50000 0.50000 0.32699
O O_11_2 -0.17457 0.32410 0.35205
O O_12_1 0.00744 0.25793 0.16478
Si Si2 0.09335 0.17681 0.04870
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.50377 0.32716 0.07457

_iza_sc_Energy_eV_TO2 = 0.534959

_iza_sc_FrameworkDensity = 22.444635

_iza_sc_avgTD10 = 465.500

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 44 54 65 76 86 97 108 118 129 140 150 
1 4 11 18 26 36 45 57 69 81 91 102 112 124 134 144

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.001360 0.219464 0.306339
EDGE 1 -0.001360 -0.219464 0.306339
EDGE 1 0.280536 0.501360 0.306339
EDGE 1 0.093348 0.176811 0.048702
EDGE 1 -0.280536 0.498640 0.306339
ATOM 2 4 0.093348 0.176811 0.048702
EDGE 2 0.406652 0.323189 -0.048702
EDGE 2 0.176811 -0.093348 -0.048702
EDGE 2 0.001360 0.219464 0.306339
EDGE 2 -0.176811 0.093348 -0.048702

#MMJT_TO_anneal_parms 18 7.941701866 11.302649825 0.001359598 0.219463584 0.306338726 0.093348148 0.176810862 0.048702157 0.326989673 -0.174573173 0.324099113 0.352048221 0.007440895 0.257932808 0.164783377 0.503773622 0.327156740 0.074565716 0.534959176
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 9 1
# 1 19 1

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85L_2_1273

CIF file

CGD file