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53L_1_10

Structure Data

Name

53L_1_10

Type Code

n/a

Spacegroup

P m n a

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

11.087

UC volume (Å³)

721.541

avg. TD₁₀

Lattice Parameters

12.634

2.773

20.595

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_53L_1_10_1D_bgbmin.cif
# energy = 0.096045
#FD = 11.09 T-atoms/1000 Angstroms^3

_cell_length_a           12.6341
_cell_length_b           2.7731
_cell_length_c           20.5945
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12785 0.99997 0.07397
O O_11_1 0.16690 0.49996 0.10910
O O_11_2 0.17164 1.00000 0.00000
O O_11_3 0.00000 0.99991 0.07182

_iza_sc_Energy_eV_TO2 = 0.096045

_iza_sc_FrameworkDensity = 11.087488

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.127851 0.999965 0.073968
EDGE 1 0.127851 1.999965 0.073968
EDGE 1 0.127851 1.000035 -0.073968
EDGE 1 -0.127851 0.999965 0.073968
EDGE 1 0.127851 -0.000035 0.073968

#MMJT_TO_anneal_parms 12 12.634135541 2.773069967 20.594461945 0.127851316 0.999965152 0.073968446 0.166900770 0.499964187 0.109101453 0.171635901 0.999906261 0.071820975 0.096045217
# Graph Descriptor
# 53
# 1
# 0 
# 3
# 0 1 0
# 0 8 0
# 0 21 0

Viewer

53L_1_10

CIF file

CGD file