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54L_2_213138

Structure Data

Name

54L_2_213138

Type Code

png

Spacegroup

P c c a

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

21.995

UC volume (Å³)

545.580

avg. TD₁₀

240

Lattice Parameters

7.346

6.173

12.031

90.000

Topological Data

CS and VS

CS T1	1 4 9 13 17 22 26 30 35 39 43 48 52 56 61 65
VS T1	3.5.4.5.0.0
CS T2	1 4 8 14 18 20 26 32 34 38 44 48 52 56 60 66
VS T2	3.5.4.4.0.0

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_213138_2D_bgbmin.cif
# energy = 0.300594
#FD = 21.99 T-atoms/1000 Angstroms^3

_cell_length_a           7.3461
_cell_length_b           6.1730
_cell_length_c           12.0311
_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 0.16890 0.19146 0.19098
O O_11_1 0.25000 0.00000 0.10703
O O_11_2 0.00000 0.07970 0.25000
O O_12_1 0.32398 0.27923 0.28168
O O_12_2 0.06690 0.41305 0.14761
Si Si2 0.50000 0.42872 0.25000

_iza_sc_Energy_eV_TO2 = 0.300594

_iza_sc_FrameworkDensity = 21.994831

_iza_sc_avgTD10 = 239.000

loop_
_iza_sc_CoordinationSequence
1 4 9 13 17 22 26 30 35 39 43 48 52 56 61 65 
1 4 8 14 18 20 26 32 34 38 44 48 52 56 60 66

loop_
_iza_sc_VertexSymbols
3.5.4.5.0.0
3.5.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.168903 0.191455 0.190984
EDGE 1 0.331097 -0.191455 0.190984
EDGE 1 -0.168903 0.191455 0.309016
EDGE 1 0.500000 0.428719 0.250000
EDGE 1 0.000000 0.571281 0.250000
ATOM 2 4 0.500000 0.428719 0.250000
EDGE 2 0.168903 0.191455 0.190984
EDGE 2 0.331097 0.808545 0.190984
EDGE 2 0.831097 0.191455 0.309016
EDGE 2 0.668903 0.808545 0.309016

#MMJT_TO_anneal_parms 15 7.346140400 6.172972128 12.031148209 0.168903119 0.191455248 0.190983528 0.428719472 0.107032271 0.079695593 0.323984077 0.279227168 0.281677803 0.066900330 0.413049298 0.147613517 0.300594487
# Graph Descriptor
# 54
# 2
# 0 4 
# 4
# 0 1 0
# 0 3 0
# 0 0 1
# 0 2 1

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54L_2_213138

CIF file

CGD file