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194_6_165105976 Dupes Run TOTOPOL

Structure Data

Name

194_6_165105976

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

4.424

UC volume (Å³)

29834.956

avg. TD₁₀

264

Lattice Parameters

57.992

10.244

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 14 20 30 44 60 70 74 78 90 102 112
VS T1	3.6.4.20.4.20
CS T2	1 4 8 13 19 24 27 30 38 49 58 67 80 94 104 114
VS T2	4.4.4.8.4.8
CS T3	1 4 6 8 12 16 20 27 39 50 62 75 79 82 96 115
VS T3	3.4.4.4.4.20
CS T4	1 4 7 8 12 19 25 31 36 45 61 73 76 82 101 118
VS T4	4.4.4.4.4.20
CS T5	1 4 8 13 19 22 25 35 44 46 52 71 89 91 94 115
VS T5	4.4.4.8.4.20
CS T6	1 4 8 12 15 21 30 34 37 48 63 69 73 92 110 112
VS T6	4.4.4.8.4.20

Topological Spheres data

D_i	D_f	D_sf
51.11	50.86	6.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_165105976_bgbmin.cif
# energy = 0.079563
#FD = 4.42 T-atoms/1000 Angstroms^3

_cell_length_a           57.9924
_cell_length_b           57.9924
_cell_length_c           10.2436
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48215 0.46234 0.10737
O O_11_1 0.46131 0.46131 0.00000
O O_11_2 0.46960 0.46046 0.25000
O O_11_3 0.51011 0.48989 0.09424
O O_12_1 0.48701 0.43749 0.08671
Si Si2 0.51183 0.43249 0.10653
O O_22_1 0.50979 0.41944 0.25000
O O_22_2 0.53938 0.46062 0.09713
O O_23_1 0.51110 0.41292 -0.00908
Si Si3 0.41115 0.53320 0.09920
O O_33_1 0.40271 0.52261 0.25000
O O_33_2 0.44010 0.55990 0.10135
O O_34_1 0.38953 0.54019 0.03080
Si Si4 0.38290 0.56097 0.10411
O O_44_1 0.37414 0.54911 0.25000
O O_44_2 0.41004 0.58996 0.10926
O O_45_1 0.35801 0.56390 0.03531
Si Si5 0.35981 0.59068 0.10257
O O_55_1 0.36771 0.58960 0.25000
O O_55_2 0.38284 0.61716 0.03213
O O_56_1 0.33297 0.59327 0.12053
Si Si6 0.33297 0.61007 0.25000
O O_66_1 0.36019 0.63981 0.25000
O O_66_2 0.30659 0.61318 0.25000

_iza_sc_Energy_eV_TO2 = 0.079563

_iza_sc_FrameworkDensity = 4.424349

_iza_sc_avgTD10 = 262.545

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 27 30 38 49 58 67 80 94 104 114 
1 4 8 13 19 22 25 35 44 46 52 71 89 91 94 115 
1 4 8 12 15 21 30 34 37 48 63 69 73 92 110 112 
1 4 7 8 12 19 25 31 36 45 61 73 76 82 101 118 
1 4 6 8 12 16 20 27 39 50 62 75 79 82 96 115 
1 4 8 11 12 14 20 30 44 60 70 74 78 90 102 112

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.4.20
4.4.4.8.4.20
4.4.4.4.4.20
3.4.4.4.4.20
3.6.4.20.4.20

#MMJT_TO_anneal_parms 57 57.992440186 10.243564621 0.482151399 0.462338044 0.107374363 0.511832205 0.432494475 0.106533546 0.411153804 0.533196627 0.099200108 0.382895092 0.560969587 0.104112835 0.359806480 0.590680669 0.102566570 0.332966401 0.610074941 0.461305406 0.469602581 0.460461788 0.489889929 0.094241834 0.487005204 0.437491364 0.086708171 0.509792677 0.419439908 0.460624472 0.097126987 0.511096134 0.412922551 -0.009078789 0.402710456 0.522606158 0.559895835 0.101350746 0.389534024 0.540187611 0.030795845 0.374142674 0.549106735 0.589963530 0.109258069 0.358007164 0.563900786 0.035305166 0.367707607 0.589600106 0.617157057 0.032133117 0.332974712 0.593267979 0.120534733 0.639807668 0.613181959 0.079563255
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 7 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 15 5
# 5 16 5