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83L_2_760

Structure Data

Name

83L_2_760

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

13.357

UC volume (Å³)

898.408

avg. TD₁₀

223

Lattice Parameters

8.207

13.337

90.000

Topological Data

CS and VS

CS T1	1 4 9 14 15 16 24 32 33 34 39 44 48 52 57 62
VS T1	3.4.8_{2}.8_{2}.8_{2}.8_{2}
CS T2	1 4 7 11 18 23 24 25 30 38 42 43 48 53 54 58
VS T2	3.4.4.8_{2}.4.8_{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_83L_2_760_2D_bgbmin.cif
# energy = 0.424954
#FD = 13.36 T-atoms/1000 Angstroms^3

_cell_length_a           8.2075
_cell_length_b           8.2075
_cell_length_c           13.3368
_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 0.24211 0.08101 0.38431
O O_11_1 0.21303 -0.10569 0.33960
O O_11_2 0.20549 0.06107 0.50000
O O_12_1 0.43352 0.14922 0.39441
Si Si2 0.22934 0.50000 0.50000
O O_22_1 0.35353 0.64722 0.50000

_iza_sc_Energy_eV_TO2 = 0.424954

_iza_sc_FrameworkDensity = 13.357021

_iza_sc_avgTD10 = 222.333

loop_
_iza_sc_CoordinationSequence
1 4 7 11 18 23 24 25 30 38 42 43 48 53 54 58 
1 4 9 14 15 16 24 32 33 34 39 44 48 52 57 62

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.4.8_{2}
3.4.8_{2}.8_{2}.8_{2}.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.242111 0.081010 0.384307
EDGE 1 -0.081010 0.242111 0.384307
EDGE 1 0.242111 0.081010 0.615693
EDGE 1 0.500000 0.229337 0.500000
EDGE 1 0.081010 -0.242111 0.384307
ATOM 2 4 0.229337 0.500000 0.500000
EDGE 2 0.500000 0.229337 0.500000
EDGE 2 0.081010 0.757889 0.384307
EDGE 2 0.500000 0.770663 0.500000
EDGE 2 0.081010 0.757889 0.615693

#MMJT_TO_anneal_parms 17 8.207493401 13.336767018 0.242110503 0.081009921 0.384307228 0.229337495 0.499999626 0.213030941 -0.105685864 0.339599373 0.205486169 0.061065418 0.433524437 0.149216653 0.394410255 0.353528741 0.647217188 0.424954431
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 5 0
# 0 18 0
# 0 6 1
# 1 6 1

Viewer

83L_2_760

CIF file

CGD file