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14L_2_133871

Structure Data

Name

14L_2_133871

Type Code

n/a

Spacegroup

P 21/c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.826

UC volume (Å³)

475.463

avg. TD₁₀

303

Lattice Parameters

10.021

9.093

20.135

90.000

164.981

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_133871_2D_bgbmin.cif
# energy = 0.009896
#FD = 16.83 T-atoms/1000 Angstroms^3

_cell_length_a           10.0210
_cell_length_b           9.0934
_cell_length_c           20.1350
_cell_angle_alpha        90.0000
_cell_angle_beta         164.9812
_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 0.52230 0.16625 0.93038
O O_11_1 1.01130 0.27053 1.14822
O O_12_1 0.43087 0.16388 0.96551
O O_12_2 0.63635 0.00075 0.95915
Si Si2 0.33808 0.16572 0.99994
O O_22_1 -0.22131 0.26440 1.24721

_iza_sc_Energy_eV_TO2 = 0.009896

_iza_sc_FrameworkDensity = 16.825631

_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 0.522303 0.166247 0.930383
EDGE 1 1.522303 0.333753 1.430383
EDGE 1 0.338079 0.165722 0.999943
EDGE 1 0.661921 -0.165722 1.000057
EDGE 1 -0.477697 0.333753 0.430383
ATOM 2 4 0.338079 0.165722 0.999943
EDGE 2 1.338079 0.334278 1.499943
EDGE 2 0.522303 0.166247 0.930383
EDGE 2 0.477697 -0.166247 1.069617
EDGE 2 -0.661921 0.334278 0.499943

#MMJT_TO_anneal_parms 22 10.021006364 9.093419616 20.135019901 2.879464970 0.522302845 0.166247341 0.930383449 0.338078789 0.165721588 0.999943443 1.011297045 0.270533686 1.148221935 0.430873557 0.163881460 0.965513208 0.636345489 0.000747951 0.959149004 -0.221311254 0.264401348 1.247207828 0.009895909
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 20 0
# 0 0 1
# 0 14 1
# 1 20 1

Viewer

14L_2_133871

CIF file

CGD file