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14L_2_133869

Structure Data

Name

14L_2_133869

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.875

UC volume (Å³)

423.831

avg. TD₁₀

303

Lattice Parameters

9.297

9.038

17.979

90.000

163.707

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_14L_2_133869_2D_bgbmin.cif
# energy = 0.009601
#FD = 18.88 T-atoms/1000 Angstroms^3

_cell_length_a           9.2973
_cell_length_b           9.0378
_cell_length_c           17.9786
_cell_angle_alpha        90.0000
_cell_angle_beta         163.7067
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41731 0.16521 0.36908
O O_11_1 0.87272 0.27440 0.56772
O O_12_1 0.40409 0.16112 0.45204
O O_12_2 0.51978 -0.00013 0.38821
Si Si2 0.38630 0.16533 0.53270
O O_22_1 -0.16980 0.27512 0.78367

_iza_sc_Energy_eV_TO2 = 0.009601

_iza_sc_FrameworkDensity = 18.875384

_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 0.417314 0.165208 0.369076
EDGE 1 1.417314 0.334792 0.869076
EDGE 1 0.386295 0.165326 0.532699
EDGE 1 0.613705 -0.165326 0.467301
EDGE 1 -0.582686 0.334792 -0.130924
ATOM 2 4 0.386295 0.165326 0.532699
EDGE 2 1.386295 0.334674 1.032699
EDGE 2 0.417314 0.165208 0.369076
EDGE 2 0.582686 -0.165208 0.630924
EDGE 2 -0.613705 0.334674 0.032699

#MMJT_TO_anneal_parms 22 9.297277469 9.037848779 17.978644092 2.857221468 0.417313949 0.165207897 0.369076467 0.386295233 0.165326300 0.532699238 0.872723330 0.274404838 0.567715093 0.404090011 0.161123405 0.452039906 0.519776571 -0.000132609 0.388212768 -0.169800090 0.275118748 0.783669564 0.009600956
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 20 0
# 0 0 1
# 0 13 1
# 1 20 1

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14L_2_133869

CIF file

CGD file