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14L_2_133775

Structure Data

Name

14L_2_133775

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

33.329

UC volume (Å³)

240.038

avg. TD₁₀

303

Lattice Parameters

17.806

8.832

5.680

90.000

164.413

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_133775_2D_bgbmin.cif
# energy = 0.706654
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           17.8063
_cell_length_b           8.8319
_cell_length_c           5.6804
_cell_angle_alpha        90.0000
_cell_angle_beta         164.4129
_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 0.32998 0.16572 0.00042
O O_11_1 0.27062 0.23229 0.08627
O O_12_1 -0.33412 0.17094 0.98811
O O_12_2 1.09811 0.01791 0.27058
Si Si2 0.00001 0.16276 0.99977
O O_22_1 0.09601 0.26572 1.52801

_iza_sc_Energy_eV_TO2 = 0.706654

_iza_sc_FrameworkDensity = 33.328589

_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 0.329979 0.165716 0.000423
EDGE 1 0.329979 0.334284 0.500423
EDGE 1 1.000005 0.162760 1.999771
EDGE 1 -0.000005 -0.162760 -0.999771
EDGE 1 0.329979 0.334284 -0.499577
ATOM 2 4 0.000005 0.162760 0.999771
EDGE 2 0.000005 0.337240 1.499771
EDGE 2 -0.670021 0.165716 -0.999577
EDGE 2 -0.329979 -0.165716 -0.000423
EDGE 2 0.000005 0.337240 0.499771

#MMJT_TO_anneal_parms 22 17.806269291 8.831871092 5.680355691 2.869546815 0.329979292 0.165716151 0.000422673 0.000005338 0.162760259 0.999770935 0.270623006 0.232286248 0.086272307 -0.334116769 0.170935038 0.988108768 1.098106224 0.017910406 0.270577965 0.096009603 0.265716115 1.528012523 0.706653547
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 18 0
# 0 4 1
# 0 9 1
# 1 18 1

Viewer

14L_2_133775

CIF file

CGD file