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103_3_6479867 Dupes Run TOTOPOL

Structure Data

Name

103_3_6479867

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

18.750

UC volume (Å³)

1279.962

avg. TD₁₀

783

Lattice Parameters

14.188

6.359

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 48 72 100 128 160 200 244 288 336 392 452
VS T1	4.4.6_{2}.6_{2}.12_{2}.0
CS T2	1 4 10 18 30 50 74 100 130 165 204 245 290 341 396 453
VS T2	4.4.6.6_{3}.6.6_{3}

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 1.014

data_103_3_6479867_bgbmin.cif
# energy = 0.497517
#FD = 18.75 T-atoms/1000 Angstroms^3

_cell_length_a           14.1880
_cell_length_b           14.1880
_cell_length_c           6.3585
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30169 0.30393 0.00000
O O_11_1 0.34907 0.33105 0.24991
O O_12_1 0.19270 0.31584 0.44844
O O_13_1 0.31946 0.18929 0.53826
Si Si2 0.10866 0.38821 0.49999
O O_23_1 0.35364 -0.00071 0.47988
O O_23_2 0.50032 0.12747 0.48006
O O_23_3 0.37252 0.12502 0.23058
Si Si3 0.38907 0.10726 0.45986

_iza_sc_Energy_eV_TO2 = 0.497517

_iza_sc_FrameworkDensity = 18.750363

_iza_sc_avgTD10 = 782.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 48 72 100 128 160 200 244 288 336 392 452 
1 4 10 18 30 50 74 100 130 165 204 245 290 341 396 453 
1 4 10 18 30 50 74 100 130 165 204 245 290 341 396 453

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.12_{2}.0
4.4.6.6_{3}.6.6_{3}
4.4.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 28 14.188043121 6.358527513 0.301694922 0.303926581 0.108664935 0.388210235 0.499992593 0.389072750 0.107255073 0.459862904 0.349065915 0.331045156 0.249913207 0.192702123 0.315838419 0.448443486 0.319458862 0.189293346 0.538260185 0.353641935 -0.000713819 0.479881727 0.500318040 0.127474464 0.480061452 0.372521808 0.125021403 0.230579768 0.497516973
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 26 1
# 0 26 2
# 1 5 2
# 1 8 2
# 1 25 2