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83L_2_428

Structure Data

Name

83L_2_428

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

17.416

UC volume (Å³)

918.714

avg. TD₁₀

270

Lattice Parameters

8.810

11.835

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_83L_2_428_2D_bgbmin.cif
# energy = 0.353250
#FD = 17.42 T-atoms/1000 Angstroms^3

_cell_length_a           8.8105
_cell_length_b           8.8105
_cell_length_c           11.8353
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23694 0.06705 0.13702
O O_11_1 0.18648 -0.10370 0.17828
O O_11_2 0.23891 0.06719 0.00000
O O_12_1 0.41126 0.11655 0.18124
Si Si2 0.26862 0.50000 0.13582
O O_22_1 0.36191 0.64212 0.18909
O O_22_2 0.27706 0.50043 0.00000

_iza_sc_Energy_eV_TO2 = 0.353250

_iza_sc_FrameworkDensity = 17.415767

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77 
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.236943 0.067050 0.137025
EDGE 1 -0.067050 0.236943 0.137025
EDGE 1 0.236943 0.067050 -0.137025
EDGE 1 0.500000 0.268620 0.135819
EDGE 1 0.067050 -0.236943 0.137025
ATOM 2 4 0.268620 0.500000 0.135819
EDGE 2 0.500000 0.268620 0.135819
EDGE 2 0.268620 0.500000 -0.135819
EDGE 2 0.067050 0.763057 0.137025
EDGE 2 0.500000 0.731380 0.135819

#MMJT_TO_anneal_parms 21 8.810458541 11.835329300 0.236943101 0.067050193 0.137024808 0.268619937 0.499999948 0.135818589 0.186483381 -0.103700089 0.178281959 0.238908887 0.067191996 0.411256178 0.116551236 0.181241104 0.361910113 0.642122685 0.189092721 0.277061324 0.500431963 0.353250306
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 5 0
# 0 17 0
# 0 6 1
# 1 6 1
# 1 17 1

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83L_2_428

CIF file

CGD file