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63_4_38569042 Dupes Run TOTOPOL

Structure Data

Name

63_4_38569042

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.58

FD (T/1000 Å³)

19.644

UC volume (Å³)

2443.552

avg. TD₁₀

948

Lattice Parameters

16.922

7.969

18.121

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558
VS T1	5.6.5.6.5.10_{2}
CS T2	1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577
VS T2	3.10_{4}.4.5.4.5

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_63_4_38569042_bgbmin.cif
# energy = 0.584781
#FD = 19.64 T-atoms/1000 Angstroms^3

_cell_length_a           16.9222
_cell_length_b           7.9687
_cell_length_c           18.1208
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33455 0.19120 0.02795
O O_11_1 0.16455 0.50000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.33962 0.26608 0.11168
O O_13_1 0.08461 0.25012 0.00590
Si Si2 0.41216 0.28597 0.16847
O O_22_1 0.38775 0.35832 0.25000
O O_22_2 0.50000 0.35460 0.13945
O O_24_1 0.41961 0.09942 0.17271
Si Si3 0.00000 0.19783 0.03754
O O_33_1 0.50000 0.50000 0.00000
O O_34_1 0.00000 0.30658 0.12036
Si Si4 0.50000 0.00000 0.16858
O O_44_1 0.50000 -0.07870 0.25000

_iza_sc_Energy_eV_TO2 = 0.584781

_iza_sc_FrameworkDensity = 19.643548

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558 
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}
3.10_{4}.4.5.4.5

#MMJT_TO_anneal_parms 30 16.922198112 7.968687397 18.120815609 0.334550340 0.191196735 0.027948598 0.412164223 0.285967291 0.168474351 0.197834873 0.037536445 0.000000170 0.168580758 0.164552991 0.339622993 0.266080255 0.111682863 0.084610583 0.250115026 0.005903115 0.387746609 0.358316095 0.354596269 0.139445420 0.419608362 0.099421900 0.172709969 0.306575006 0.120358575 -0.078699959 0.584780695
# Graph Descriptor
# 63
# 4
# 0 0 11 12 
# 10
# 0 9 0
# 0 17 0
# 0 0 1
# 0 11 2
# 1 18 1
# 1 24 1
# 1 0 3
# 2 9 2
# 2 3 3
# 3 6 3