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53L_2_3881

Structure Data

Name

53L_2_3881

Type Code

bew

Spacegroup

P m n a

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

7.102

UC volume (Å³)

1689.591

avg. TD₁₀

221

Lattice Parameters

10.651

22.085

7.183

90.000

Topological Data

CS and VS

CS T1	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T1	3.3.6.6.0.0
CS T2	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T2	3.6.3.6.0.0

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_53L_2_3881_2D_bgbmin.cif
# energy = 0.201043
#FD = 7.10 T-atoms/1000 Angstroms^3

_cell_length_a           10.6510
_cell_length_b           22.0847
_cell_length_c           7.1829
_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 0.13776 0.92096 0.17851
O O_11_1 0.25000 0.87608 0.25000
O O_11_2 0.00000 0.88830 0.16345
O O_12_1 0.18937 0.94349 -0.02750
O O_12_2 0.36997 0.97980 0.17861
Si Si2 0.28529 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.201043

_iza_sc_FrameworkDensity = 7.102246

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.137760 0.920958 0.178510
EDGE 1 0.362240 0.920958 0.321490
EDGE 1 -0.137760 0.920958 0.178510
EDGE 1 0.285287 1.000000 0.000000
EDGE 1 0.214713 1.000000 0.500000
ATOM 2 4 0.285287 1.000000 0.000000
EDGE 2 0.137760 0.920958 0.178510
EDGE 2 0.362240 0.920958 0.321490
EDGE 2 0.137760 1.079042 -0.178510
EDGE 2 0.362240 1.079042 -0.321490

#MMJT_TO_anneal_parms 16 10.651014213 22.084748834 7.182937955 0.137759736 0.920958264 0.178510266 0.285286981 0.876075969 0.888298133 0.163454492 0.189372282 0.943486780 -0.027503404 0.369967848 0.979796460 0.178606881 0.201043004
# Graph Descriptor
# 53
# 2
# 0 4 
# 4
# 0 3 0
# 0 21 0
# 0 0 1
# 0 3 1

Viewer

53L_2_3881

CIF file

CGD file