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85L_2_1406

Structure Data

Name

85L_2_1406

Type Code

n/a

Spacegroup

P 4/n

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

20.777

UC volume (Å³)

770.088

avg. TD₁₀

446

Lattice Parameters

7.620

13.264

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 42 51 63 74 83 95 106 115 127 138 147
VS T1	4.4.8.8.8.8
CS T2	1 4 5 11 25 35 46 57 67 78 89 99 110 121 131 142
VS T2	3.4.3.8.3.8

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_1406_2D_bgbmin.cif
# energy = 0.511310
#FD = 20.78 T-atoms/1000 Angstroms^3

_cell_length_a           7.6195
_cell_length_b           7.6195
_cell_length_c           13.2644
_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 0.00000 0.21933 0.29453
O O_11_1 0.50000 0.50000 0.31658
O O_11_2 -0.17581 0.32185 0.33812
O O_12_1 0.23949 0.44865 0.17701
Si Si2 0.32560 0.43640 0.06711
O O_22_1 0.00000 0.00000 0.11145
O O_22_2 0.26244 0.58231 -0.01690

_iza_sc_Energy_eV_TO2 = 0.511310

_iza_sc_FrameworkDensity = 20.776688

_iza_sc_avgTD10 = 445.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 42 51 63 74 83 95 106 115 127 138 147 
1 4 5 11 25 35 46 57 67 78 89 99 110 121 131 142

loop_
_iza_sc_VertexSymbols
4.4.8.8.8.8
3.4.3.8.3.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.219327 0.294532
EDGE 1 -0.000000 -0.219327 0.294532
EDGE 1 0.280673 0.500000 0.294532
EDGE 1 -0.063601 0.174397 0.067108
EDGE 1 -0.280673 0.500000 0.294532
ATOM 2 4 0.325603 0.436399 0.067108
EDGE 2 0.674397 0.563601 0.067108
EDGE 2 0.436399 0.674397 -0.067108
EDGE 2 0.280673 0.500000 0.294532
EDGE 2 0.563601 0.325603 -0.067108

#MMJT_TO_anneal_parms 19 7.619518881 13.264429028 0.000000039 0.219327084 0.294531978 0.325602788 0.436398582 0.067107673 0.316584848 -0.175805904 0.321848994 0.338116086 0.239489333 0.448651565 0.177014843 0.111448150 0.262444235 0.582305204 -0.016895873 0.511310394
# Graph Descriptor
# 85
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 8 1
# 1 4 1
# 1 21 1

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85L_2_1406

CIF file

CGD file