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103_3_3635882 Dupes Run TOTOPOL

Structure Data

Name

103_3_3635882

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

26.521

UC volume (Å³)

904.962

avg. TD₁₀

1006

Lattice Parameters

13.421

5.024

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 38 58 82 126 170 224 278 322 388 482 568 646
VS T1	4.4.6_{2}.16_{560}.6_{3}.6_{3}
CS T2	1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630
VS T2	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_3635882_bgbmin.cif
# energy = 0.433927
#FD = 26.52 T-atoms/1000 Angstroms^3

_cell_length_a           13.4205
_cell_length_b           13.4205
_cell_length_c           5.0245
_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 0.22477 0.06425 0.00000
O O_11_1 0.18131 -0.00017 0.24692
O O_12_1 0.34153 0.05167 0.08450
O O_13_1 0.19558 0.19062 0.00647
Si Si2 0.43493 0.10994 0.23410
O O_22_1 0.53210 0.09573 0.04233
O O_23_1 0.21663 0.39066 -0.20081
Si Si3 0.25767 0.30400 0.00000
O O_33_1 0.34973 0.28299 -0.20150

_iza_sc_Energy_eV_TO2 = 0.433927

_iza_sc_FrameworkDensity = 26.520593

_iza_sc_avgTD10 = 1005.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630 
1 4 11 22 36 57 87 128 175 215 266 337 406 479 556 630 
1 4 10 20 38 58 82 126 170 224 278 322 388 482 568 646

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}.16_{560}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 28 13.420469419 5.024497091 0.224772112 0.064252691 0.434931249 0.109938036 0.234098254 0.257670346 0.304002345 0.000004116 0.181309573 -0.000167911 0.246920474 0.341534330 0.051668359 0.084501489 0.195577567 0.190617309 0.006468013 0.532102541 0.095726166 0.042330606 0.216630841 0.390658266 -0.200807953 0.349730284 0.282987363 -0.201501416 0.433927271
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 25 2
# 2 25 2