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54L_2_217006

Structure Data

Name

54L_2_217006

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.159

UC volume (Å³)

496.699

avg. TD₁₀

432

Lattice Parameters

5.611

9.694

9.132

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 28 38 46 56 64 74 82 92 100 110 118 128
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 10 20 31 39 48 57 66 75 84 93 102 111 120 129
VS T2	3.6_{2}.6.6.6.6

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_54L_2_217006_2D_bgbmin.cif
# energy = 0.999580
#FD = 24.16 T-atoms/1000 Angstroms^3

_cell_length_a           5.6111
_cell_length_b           9.6938
_cell_length_c           9.1317
_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 0.03667 0.23816 0.08810
O O_11_1 0.00000 0.30953 0.25000
O O_11_2 0.29932 0.27859 0.01389
O O_12_1 0.45023 -0.07343 0.11871
Si Si2 0.50000 0.03556 0.25000
O O_22_1 0.25000 0.00000 0.30782

_iza_sc_Energy_eV_TO2 = 0.999580

_iza_sc_FrameworkDensity = 24.159436

_iza_sc_avgTD10 = 431.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 20 28 38 46 56 64 74 82 92 100 110 118 128

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.036672 0.238164 0.088097
EDGE 1 -0.036672 0.238164 0.411903
EDGE 1 0.536672 0.238164 -0.088097
EDGE 1 0.000000 -0.035561 0.250000
EDGE 1 -0.463328 0.238164 -0.088097
ATOM 2 4 0.500000 0.035561 0.250000
EDGE 2 0.000000 -0.035561 0.250000
EDGE 2 0.463328 -0.238164 0.088097
EDGE 2 1.000000 -0.035561 0.250000
EDGE 2 0.536672 -0.238164 0.411903

#MMJT_TO_anneal_parms 15 5.611139682 9.693800390 9.131650874 0.036671767 0.238164263 0.088096915 0.035560654 0.309533740 0.299321959 0.278591780 0.013889429 0.450233415 -0.073428030 0.118707535 0.307819061 0.999579604
# Graph Descriptor
# 54
# 2
# 0 4 
# 4
# 0 3 0
# 0 17 0
# 0 1 1
# 1 1 1

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54L_2_217006

CIF file

CGD file