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119_5_73659268 Dupes Run TOTOPOL

Structure Data

Name

119_5_73659268

Type Code

BCT

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.276

UC volume (Å³)

3232.100

avg. TD₁₀

960

Lattice Parameters

8.673

42.968

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552
VS T1	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
2.82	2.35	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_73659268_bgbmin.cif
# energy = 0.000144
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           8.6730
_cell_length_b           8.6730
_cell_length_c           42.9681
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32622 0.17360 0.02775
O O_11_1 0.30484 0.00000 0.01443
O O_11_2 0.50000 0.19421 0.04103
O O_11_3 0.29678 0.29678 0.00000
O O_12_1 0.20342 0.20324 0.05553
Si Si2 0.17385 0.32637 0.08326
O O_22_1 0.19515 0.50000 0.06994
O O_22_2 0.00000 0.30568 0.09651
O O_23_1 0.29648 0.29672 0.11107
Si Si3 0.32618 0.17368 0.13882
O O_33_1 0.30496 0.00000 0.12552
O O_33_2 0.50000 0.19450 0.15206
O O_34_1 0.20349 0.20337 0.16663
Si Si4 0.17374 0.32621 0.19443
O O_44_1 0.19474 0.50000 0.18116
O O_44_2 0.00000 0.30512 0.20770
O O_45_1 0.29659 0.29667 0.22220
Si Si5 0.32618 0.17382 0.25000
O O_55_1 0.30520 0.00000 0.23674

_iza_sc_Energy_eV_TO2 = 0.000144

_iza_sc_FrameworkDensity = 22.276493

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 46 8.673007635 42.968106034 0.326220771 0.173599094 0.027746471 0.173853972 0.326374534 0.083261692 0.326181758 0.173684238 0.138818137 0.173743787 0.326208245 0.194425478 0.173822023 0.304841686 0.014425467 0.194209085 0.041029840 0.296776467 0.203415131 0.203237785 0.055530894 0.195154350 0.069938790 0.305681473 0.096514220 0.296476886 0.296716518 0.111069633 0.304955807 0.125523621 0.194504296 0.152058389 0.203492707 0.203367102 0.166634565 0.194738070 0.181164632 0.305122690 0.207695404 0.296585977 0.296672985 0.222204134 0.305197191 0.236744453 0.000144298
# Graph Descriptor
# 119
# 5
# 0 0 0 0 14 
# 14
# 0 13 0
# 0 16 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 15 1
# 1 0 2
# 2 13 2
# 2 16 2
# 2 0 3
# 3 14 3
# 3 15 3
# 3 0 4
# 4 7 4