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62_3_6071122 Dupes Run TOTOPOL

Structure Data

Name

62_3_6071122

Type Code

CAN

Spacegroup

P n m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.560

UC volume (Å³)

1227.011

avg. TD₁₀

818

Lattice Parameters

4.950

11.912

20.807

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.38	5.10	1.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6071122_bgbmin.cif
# energy = 0.003079
#FD = 19.56 T-atoms/1000 Angstroms^3

_cell_length_a           4.9504
_cell_length_b           11.9125
_cell_length_c           20.8068
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15462 0.12694 0.20823
O O_11_1 0.33909 0.11425 0.27222
O O_11_2 0.20456 0.25000 0.17662
O O_12_1 0.26663 -0.02891 0.65772
Si Si2 0.20484 0.00167 0.58338
O O_23_1 0.27592 -0.10494 0.53787
O O_23_2 0.38930 0.10773 0.56178
O O_23_3 0.38799 0.03311 0.92414
Si Si3 0.20050 0.12424 0.96084
O O_33_1 0.30079 0.25000 0.94299

_iza_sc_Energy_eV_TO2 = 0.003079

_iza_sc_FrameworkDensity = 19.559833

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 31 4.950376837 11.912494465 20.806791997 0.154617684 0.126942813 0.208225277 0.204844768 0.001672870 0.583382776 0.200504813 0.124244615 0.960844479 0.339093755 0.114251893 0.272222221 0.204562922 0.176620477 0.266633520 -0.028909131 0.657724811 0.275919228 -0.104938240 0.537872161 0.389300864 0.107732269 0.561780457 0.387992424 0.033113649 0.924143783 0.300789032 0.942992570 0.003078941
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 15 0
# 0 19 0
# 0 4 1
# 1 4 2
# 1 16 2
# 1 18 2
# 2 19 2