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2L_2_412867

Structure Data

Name

2L_2_412867

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

17.825

UC volume (Å³)

224.409

avg. TD₁₀

216

Lattice Parameters

15.768

6.989

15.687

25.582

161.916

152.973

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_412867_2D_bgbmin.cif
# energy = 0.688675
#FD = 17.82 T-atoms/1000 Angstroms^3

_cell_length_a           15.7677
_cell_length_b           6.9890
_cell_length_c           15.6866
_cell_angle_alpha        25.5824
_cell_angle_beta         161.9158
_cell_angle_gamma        152.9730
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22263 0.47518 0.00002
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.21018 0.51877 0.86379
O O_12_2 -0.06812 1.14685 0.25209
O O_12_3 0.53932 -0.43313 0.30123
Si Si2 0.19083 0.99855 0.60679
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.688675

_iza_sc_FrameworkDensity = 17.824588

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.222632 0.475183 0.000016
EDGE 1 -0.222632 -0.475183 -0.000016
EDGE 1 0.190829 0.998550 -0.393214
EDGE 1 -0.190829 1.001450 -0.606786
EDGE 1 0.809171 1.001450 0.393214
ATOM 2 4 0.190829 0.998550 0.606786
EDGE 2 -0.190829 1.001450 0.393214
EDGE 2 0.222632 0.475183 1.000016
EDGE 2 -0.222632 1.524817 -0.000016
EDGE 2 0.777368 1.524817 0.999984

#MMJT_TO_anneal_parms 21 15.767684914 6.989035628 15.686572121 0.446496930 2.825964432 2.669882463 0.222632414 0.475183475 0.000016032 0.190829356 0.998550040 0.606786403 0.210183941 0.518767866 0.863789780 -0.068123840 1.146851417 0.252091634 0.539322898 -0.433128063 0.301225436 0.688674688
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 15 1
# 0 25 1
# 1 16 1

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2L_2_412867

CIF file

CGD file