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103_3_3666035 Dupes Run TOTOPOL

Structure Data

Name

103_3_3666035

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

20.726

UC volume (Å³)

1157.971

avg. TD₁₀

901

Lattice Parameters

15.170

5.032

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528
VS T1	4.4.6_{2}.8_{6}.6_{3}.6_{3}
CS T2	1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534
VS T2	4.6_{3}.6.6.6_{2}.6_{2}
CS T3	1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548
VS T3	4.6_{3}.6.6.6_{2}.6_{2}

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_3666035_bgbmin.cif
# energy = 0.431035
#FD = 20.73 T-atoms/1000 Angstroms^3

_cell_length_a           15.1696
_cell_length_b           15.1696
_cell_length_c           5.0321
_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 0.40145 0.06527 0.00000
O O_11_1 0.40611 -0.00532 0.23780
O O_12_1 0.30154 0.11184 -0.03010
O O_13_1 0.48461 0.13350 0.08498
Si Si2 0.29641 0.21641 0.00001
O O_22_1 0.27412 0.22966 0.31550
O O_23_1 0.24647 0.38561 0.34720
Si Si3 0.23396 0.47381 0.15980
O O_33_1 0.28286 0.54013 0.36852

_iza_sc_Energy_eV_TO2 = 0.431035

_iza_sc_FrameworkDensity = 20.725667

_iza_sc_avgTD10 = 899.667

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534 
1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548 
1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.6_{3}.6.6.6_{2}.6_{2}
4.4.6_{2}.8_{6}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 28 15.169624493 5.032144053 0.401453692 0.065273501 0.296412338 0.216412638 0.000010270 0.233963005 0.473809942 0.159799454 0.406112441 -0.005322544 0.237802870 0.301543194 0.111836981 -0.030097574 0.484612068 0.133499936 0.084981984 0.274124469 0.229656885 0.315501625 0.246468963 0.385605955 0.347199734 0.282864881 0.540127538 0.368515430 0.431035381
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 6 2
# 1 25 1
# 1 26 2
# 2 11 2