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54L_2_131462

Structure Data

Name

54L_2_131462

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

32.207

UC volume (Å³)

496.782

avg. TD₁₀

641

Lattice Parameters

7.586

12.540

5.222

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189
VS T1	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{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_54L_2_131462_2D_bgbmin.cif
# energy = 0.590835
#FD = 32.21 T-atoms/1000 Angstroms^3

_cell_length_a           7.5860
_cell_length_b           12.5403
_cell_length_c           5.2221
_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 0.12845 0.32327 0.41447
O O_11_1 0.00000 0.40573 0.25000
O O_11_2 0.20716 0.33819 0.70656
O O_12_1 0.00667 0.21657 0.48831
Si Si2 0.37935 0.10955 0.49999
O O_22_1 0.00000 0.00000 0.00000
O O_22_2 0.25293 0.10931 0.24687

_iza_sc_Energy_eV_TO2 = 0.590835

_iza_sc_FrameworkDensity = 32.207264

_iza_sc_avgTD10 = 640.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189 
1 4 12 24 42 60 76 88 98 111 124 137 150 163 176 189

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.128453 0.323265 0.414470
EDGE 1 -0.128453 0.323265 0.085530
EDGE 1 0.371547 0.323265 0.914470
EDGE 1 -0.120652 0.109549 0.500013
EDGE 1 0.371547 0.323265 -0.085530
ATOM 2 4 0.379348 0.109549 0.499987
EDGE 2 0.620652 -0.109549 0.500013
EDGE 2 0.120652 0.109549 0.999987
EDGE 2 0.628453 0.323265 0.585530
EDGE 2 0.120652 0.109549 -0.000013

#MMJT_TO_anneal_parms 19 7.586013495 12.540327493 5.222081755 0.128452911 0.323265360 0.414470493 0.379347575 0.109548527 0.499987437 0.405726859 0.207155310 0.338186752 0.706557268 0.006674008 0.216566428 0.488307217 0.252928327 0.109309433 0.246866260 0.590835131
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 25 0
# 0 20 1
# 1 14 1
# 1 25 1

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54L_2_131462

CIF file

CGD file