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54L_2_223586

Structure Data

Name

54L_2_223586

Type Code

kgm

Spacegroup

P c c a

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

5.038

UC volume (Å³)

2381.855

avg. TD₁₀

250

Lattice Parameters

8.938

49.725

5.359

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_223586_2D_bgbmin.cif
# energy = 0.585876
#FD = 5.04 T-atoms/1000 Angstroms^3

_cell_length_a           8.9376
_cell_length_b           49.7254
_cell_length_c           5.3594
_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 0.22655 0.35945 0.40179
O O_11_1 0.28648 0.34236 0.64070
O O_12_1 0.33889 0.38946 0.35226
O O_12_2 0.05850 0.36261 0.50326
Si Si2 0.50000 0.37774 0.25000

_iza_sc_Energy_eV_TO2 = 0.585876

_iza_sc_FrameworkDensity = 5.038097

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.226551 0.359454 0.401793
EDGE 1 0.273449 0.359454 0.901793
EDGE 1 0.500000 0.377739 0.250000
EDGE 1 0.000000 0.377739 0.750000
EDGE 1 0.273449 0.359454 -0.098207
ATOM 2 4 0.500000 0.377739 0.250000
EDGE 2 0.226551 0.359454 0.401793
EDGE 2 0.726551 0.359454 0.598207
EDGE 2 0.773449 0.359454 0.098207
EDGE 2 0.273449 0.359454 -0.098207

#MMJT_TO_anneal_parms 16 8.937621522 49.725368446 5.359382471 0.226551447 0.359454103 0.401793031 0.377739191 0.286476423 0.342362185 0.640695539 0.338892411 0.389457435 0.352263406 0.058498231 0.362608225 0.503256250 0.585875888
# Graph Descriptor
# 54
# 2
# 0 4 
# 3
# 0 25 0
# 0 0 1
# 0 20 1

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54L_2_223586

CIF file

CGD file