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54L_2_217326

Structure Data

Name

54L_2_217326

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

32.542

UC volume (Å³)

368.750

avg. TD₁₀

686

Lattice Parameters

6.371

11.160

5.187

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 47 61 76 92 105 122 135 150 165 178 194 207
VS T1	5.5.5.5.8_{2}.8_{4}
CS T2	1 4 12 32 48 62 78 92 108 120 136 150 164 178 194 206
VS T2	5_{2}.7.7.7.8_{4}.8_{4}

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_54L_2_217326_2D_bgbmin.cif
# energy = 0.985909
#FD = 32.54 T-atoms/1000 Angstroms^3

_cell_length_a           6.3706
_cell_length_b           11.1597
_cell_length_c           5.1868
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12595 0.29535 0.44578
O O_11_1 0.00000 0.38367 0.25000
O O_11_2 0.19895 0.32778 0.73500
O O_12_1 0.02241 0.16157 0.50222
Si Si2 0.50000 0.07114 0.25000
O O_22_1 0.25000 0.00000 0.25496

_iza_sc_Energy_eV_TO2 = 0.985909

_iza_sc_FrameworkDensity = 32.542355

_iza_sc_avgTD10 = 685.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 47 61 76 92 105 122 135 150 165 178 194 207 
1 4 12 32 48 62 78 92 108 120 136 150 164 178 194 206

loop_
_iza_sc_VertexSymbols
5.5.5.5.8_{2}.8_{4}
5_{2}.7.7.7.8_{4}.8_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.125945 0.295353 0.445782
EDGE 1 -0.125945 0.295353 0.054218
EDGE 1 0.374055 0.295353 0.945782
EDGE 1 0.000000 0.071145 0.750000
EDGE 1 0.374055 0.295353 -0.054218
ATOM 2 4 0.500000 0.071145 0.250000
EDGE 2 0.000000 -0.071145 0.250000
EDGE 2 0.625945 0.295353 0.554218
EDGE 2 1.000000 -0.071145 0.250000
EDGE 2 0.374055 0.295353 -0.054218

#MMJT_TO_anneal_parms 15 6.370581836 11.159703514 5.186812099 0.125945142 0.295352974 0.445781663 0.071144826 0.383670048 0.198954586 0.327779965 0.735003796 0.022409785 0.161569036 0.502215064 0.254964711 0.985908763
# Graph Descriptor
# 54
# 2
# 0 4 
# 4
# 0 3 0
# 0 25 0
# 0 20 1
# 1 1 1

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54L_2_217326

CIF file

CGD file