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191_6_31781s Dupes Run TOTOPOL

Structure Data

Name

191_6_31781s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

6.396

UC volume (Å³)

16884.727

avg. TD₁₀

437

Lattice Parameters

57.762

5.844

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 31 40 51 68 86 96 103 122 147 164 174
VS T1	4.4.4.5.6.8
CS T2	1 4 9 17 26 35 41 47 61 77 92 111 130 147 162 173
VS T2	3.5.4.8_{3}.6.0
CS T3	1 4 9 18 26 32 42 50 56 72 98 121 134 142 156 177
VS T3	3.4.6.8.6.8
CS T4	1 4 9 17 25 35 53 70 79 84 97 115 122 130 156 182
VS T4	3.4.8.8.8.8
CS T5	1 4 9 16 23 31 45 60 72 85 96 105 120 142 162 179
VS T5	4.5.4.8.4.8
CS T6	1 4 8 15 28 42 51 59 73 89 97 104 120 134 141 163
VS T6	3.4.4.8_{2}.12_{4}.0

Topological Spheres data

D_i	D_f	D_sf
47.25	47.15	3.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_31781s_bgbmin.cif
# energy = 0.214421
#FD = 6.40 T-atoms/1000 Angstroms^3

_cell_length_a           57.7619
_cell_length_b           57.7619
_cell_length_c           5.8436
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.60342 0.27814 0.24610
O O_11_1 0.62068 0.28732 0.00000
O O_11_2 0.61909 0.28489 0.50000
O O_11_3 0.58533 0.29266 0.24837
O O_14_1 0.58495 0.24562 0.22278
Si Si2 0.47623 0.06850 0.24821
O O_22_1 0.45948 0.06292 0.00000
O O_22_2 0.46182 0.06814 0.50000
O O_23_1 0.50276 0.09743 0.21761
O O_26_1 0.48548 0.04614 0.27401
Si Si3 0.53340 0.12051 0.24682
O O_33_1 0.53511 0.12160 0.50000
O O_33_2 0.55639 0.11277 0.20545
O O_35_1 0.54062 0.15125 0.20765
Si Si4 0.58611 0.22924 0.00000
O O_44_1 0.61413 0.22825 0.00000
O O_45_1 0.55974 0.19922 0.00000
Si Si5 0.55763 0.17016 0.00000
O O_55_1 0.58687 0.17374 0.00000
Si Si6 0.48746 0.03079 0.50000
O O_66_1 0.46315 0.00000 0.50000
O O_66_2 0.51572 0.03144 0.50000

_iza_sc_Energy_eV_TO2 = 0.214421

_iza_sc_FrameworkDensity = 6.396350

_iza_sc_avgTD10 = 436.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 42 51 59 73 89 97 104 120 134 141 163 
1 4 9 17 26 35 41 47 61 77 92 111 130 147 162 173 
1 4 9 15 22 31 40 51 68 86 96 103 122 147 164 174 
1 4 9 17 25 35 53 70 79 84 97 115 122 130 156 182 
1 4 9 16 23 31 45 60 72 85 96 105 120 142 162 179 
1 4 9 18 26 32 42 50 56 72 98 121 134 142 156 177

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.12_{4}.0
3.5.4.8_{3}.6.0
4.4.4.5.6.8
3.4.8.8.8.8
4.5.4.8.4.8
3.4.6.8.6.8

#MMJT_TO_anneal_parms 49 57.761883386 5.843569338 0.603416857 0.278136504 0.246099787 0.476234868 0.068496287 0.248207658 0.533403588 0.120508632 0.246819845 0.586114088 0.229242402 0.557628226 0.170164720 0.487458322 0.030794756 0.620682857 0.287320047 0.619088324 0.284888160 0.292664495 0.248369318 0.584954290 0.245622357 0.222779120 0.459477904 0.062924893 0.461820283 0.068139988 0.502763809 0.097428335 0.217608345 0.485478440 0.046144491 0.274011481 0.535108490 0.121601455 0.112773220 0.205445797 0.540619799 0.151245004 0.207646314 0.228250544 0.559742627 0.199221690 0.173739129 0.463146995 0.031443226 0.214421481
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 34 1
# 1 0 2
# 1 0 5
# 2 34 2
# 2 46 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5