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59L_2_83

Structure Data

Name

59L_2_83

Type Code

n/a

Spacegroup

P m m n

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.626

UC volume (Å³)

2843.929

avg. TD₁₀

303

Lattice Parameters

58.941

9.141

5.279

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_59L_2_83_2D_bgbmin.cif
# energy = 0.010218
#FD = 5.63 T-atoms/1000 Angstroms^3

_cell_length_a           58.9406
_cell_length_b           9.1410
_cell_length_c           5.2785
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02741 0.16734 0.09846
O O_11_1 0.03633 0.00000 0.07966
O O_11_2 0.00000 0.16926 0.09894
O O_12_1 0.46325 0.24078 0.14250
O O_12_2 0.03682 0.24079 0.35746
Si Si2 0.47259 0.16742 0.40171
O O_22_1 0.46370 0.00000 0.41985
O O_22_2 0.50000 0.16952 0.40190

_iza_sc_Energy_eV_TO2 = 0.010218

_iza_sc_FrameworkDensity = 5.626054

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.027410 0.167345 0.098462
EDGE 1 0.027410 -0.167345 0.098462
EDGE 1 -0.027410 0.167345 0.098462
EDGE 1 0.027409 0.332580 -0.401709
EDGE 1 0.027409 0.332580 0.598291
ATOM 2 4 0.472591 0.167420 0.401709
EDGE 2 0.472591 -0.167420 0.401709
EDGE 2 0.527409 0.167420 0.401709
EDGE 2 0.472590 0.332655 -0.098462
EDGE 2 0.472590 0.332655 0.901538

#MMJT_TO_anneal_parms 23 58.940579767 9.140983755 5.278478704 0.027410309 0.167344541 0.098462161 0.472591401 0.167420342 0.401709147 0.036327739 0.079659262 0.169263415 0.098936131 0.463252663 0.240777226 0.142500669 0.036816299 0.240791186 0.357459824 0.463699854 0.419853697 0.169517283 0.401895654 0.010218303
# Graph Descriptor
# 59
# 2
# 0 0 
# 6
# 0 23 0
# 0 25 0
# 0 13 1
# 0 14 1
# 1 23 1
# 1 26 1

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59L_2_83

CIF file

CGD file