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55_4_1491086 Dupes Run TOTOPOL

Structure Data

Name

55_4_1491086

Type Code

n/a

Spacegroup

P b a m

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

33.333

UC volume (Å³)

960.008

avg. TD₁₀

1134

Lattice Parameters

8.103

5.676

20.873

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 57 94 139 189 250 319 392 479 582 687 800
VS T1	4.4.4.8_{3}.8.14_{2}
CS T2	1 4 8 13 23 43 77 126 181 236 302 381 461 553 674 800
VS T2	4.4.4.4.14_{2}.0
CS T3	1 4 10 22 41 70 105 146 202 265 336 423 515 612 719 836
VS T3	4.6.4.8.8_{2}.8_{3}
CS T4	1 4 10 22 42 68 102 146 198 265 346 430 522 623 724 830
VS T4	4.6.4.8_{4}.6.10_{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_55_4_1491086_bgbmin.cif
# energy = 0.848217
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.1029
_cell_length_b           5.6762
_cell_length_c           20.8726
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10510 0.24920 0.06532
O O_11_1 0.50000 0.50000 0.06505
O O_11_2 0.50000 0.00000 0.06532
O O_11_3 0.21802 0.24832 0.00000
O O_12_1 0.21309 0.24308 0.13204
Si Si2 0.11005 0.25594 0.20082
O O_22_1 0.50000 0.50000 0.20755
O O_22_2 0.50000 0.00000 0.19598
O O_23_1 0.24108 0.31503 0.26059
Si Si3 0.29010 0.00001 0.32177
O O_33_1 0.00000 0.50000 0.32594
O O_34_1 0.12911 0.12135 0.36367
O O_34_2 0.26293 0.37498 0.38917
Si Si4 0.12232 0.27265 0.43071
O O_44_1 0.50000 0.00000 0.44083
O O_44_2 0.18463 0.15934 0.50000

_iza_sc_Energy_eV_TO2 = 0.848217

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1133.250

loop_
_iza_sc_CoordinationSequence
1 4 8 13 23 43 77 126 181 236 302 381 461 553 674 800 
1 4 9 18 33 57 94 139 189 250 319 392 479 582 687 800 
1 4 10 22 41 70 105 146 202 265 336 423 515 612 719 836 
1 4 10 22 42 68 102 146 198 265 346 430 522 623 724 830

loop_
_iza_sc_VertexSymbols
4.4.4.4.14_{2}.0
4.4.4.8_{3}.8.14_{2}
4.6.4.8.8_{2}.8_{3}
4.6.4.8_{4}.6.10_{2}

#MMJT_TO_anneal_parms 37 8.102850183 5.676188133 20.872604997 0.105098610 0.249196189 0.065322252 0.110051981 0.255937390 0.200821983 0.290095889 0.000006111 0.321773909 0.122316393 0.272652537 0.430714501 0.065054887 0.065319107 0.218015859 0.248322122 0.213088065 0.243078950 0.132039187 0.207548715 0.195979740 0.241077868 0.315032015 0.260592547 0.325943771 0.129108634 0.121349995 0.363666586 0.262931140 0.374978134 0.389165395 0.440829727 0.184632670 0.159342861 0.848216948
# Graph Descriptor
# 55
# 4
# 0 0 0 0 
# 12
# 0 1 0
# 0 2 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 2 1
# 1 25 2
# 2 3 2
# 2 0 3
# 2 26 3
# 3 2 3
# 3 22 3