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54L_2_130937

Structure Data

Name

54L_2_130937

Type Code

n/a

Spacegroup

P c c a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.610

UC volume (Å³)

1378.129

avg. TD₁₀

303

Lattice Parameters

9.036

29.226

5.218

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_130937_2D_bgbmin.cif
# energy = 0.009586
#FD = 11.61 T-atoms/1000 Angstroms^3

_cell_length_a           9.0364
_cell_length_b           29.2263
_cell_length_c           5.2182
_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 0.16537 0.26781 0.20042
O O_11_1 0.00000 0.28745 0.25000
O O_11_2 0.27497 0.28571 0.42507
O O_12_1 0.16150 0.21274 0.20150
Si Si2 0.16536 0.15767 0.20041
O O_22_1 0.00000 0.13802 0.25000
O O_22_2 0.22503 0.13977 -0.07494

_iza_sc_Energy_eV_TO2 = 0.009586

_iza_sc_FrameworkDensity = 11.609793

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.165367 0.267808 0.200425
EDGE 1 -0.165367 0.267808 0.299575
EDGE 1 0.334633 0.267808 0.700425
EDGE 1 0.165359 0.157666 0.200414
EDGE 1 0.334633 0.267808 -0.299575
ATOM 2 4 0.165359 0.157666 0.200414
EDGE 2 -0.165359 0.157666 0.299586
EDGE 2 0.334641 0.157666 0.700414
EDGE 2 0.165367 0.267808 0.200425
EDGE 2 0.334641 0.157666 -0.299586

#MMJT_TO_anneal_parms 20 9.036449472 29.226294263 5.218238461 0.165367414 0.267807504 0.200424893 0.165358994 0.157665730 0.200414300 0.287446233 0.274974667 0.285709710 0.425065515 0.161499800 0.212736971 0.201503737 0.138019872 0.225027848 0.139766249 -0.074940469 0.009585841
# Graph Descriptor
# 54
# 2
# 0 0 
# 5
# 0 3 0
# 0 25 0
# 0 0 1
# 1 3 1
# 1 25 1

Viewer

54L_2_130937

CIF file

CGD file