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191_6_319223s Dupes Run TOTOPOL

Structure Data

Name

191_6_319223s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

5.559

UC volume (Å³)

19427.729

avg. TD₁₀

389

Lattice Parameters

59.027

6.439

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 21 27 35 46 57 70 85 94 109 128 141 154
VS T1	4.4.4.8.4.8
CS T2	1 4 8 13 19 25 34 44 51 64 84 99 111 126 139 153
VS T2	4.4.4.8.4.8
CS T3	1 4 8 13 20 27 33 42 56 69 80 96 113 127 140 152
VS T3	4.4.4.8.4.8
CS T4	1 4 9 16 25 36 47 56 66 77 86 97 112 127 142 161
VS T4	4.4.4.5.12.0
CS T5	1 4 9 16 24 33 44 56 66 75 87 100 112 126 145 168
VS T5	4.4.4.5.8.12
CS T6	1 4 9 15 22 30 40 51 61 73 85 98 110 124 144 164
VS T6	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
52.23	51.85	3.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_319223s_bgbmin.cif
# energy = 0.234369
#FD = 5.56 T-atoms/1000 Angstroms^3

_cell_length_a           59.0269
_cell_length_b           59.0269
_cell_length_c           6.4386
_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 0.60232 0.27692 0.24472
O O_11_1 0.61776 0.28360 0.00000
O O_11_2 0.61524 0.28096 0.50000
O O_11_3 0.58729 0.29364 0.24493
O O_12_1 0.58016 0.24615 0.22030
Si Si2 0.58522 0.22191 0.26269
O O_22_1 0.58577 0.21919 0.50000
O O_22_2 0.61389 0.22779 0.19184
O O_24_1 0.56162 0.19359 0.19350
Si Si3 0.50957 0.07361 0.28309
O O_33_1 0.49824 0.07368 0.50000
O O_33_2 0.53685 0.07371 0.29540
O O_35_1 0.51383 0.10047 0.18918
O O_36_1 0.48698 0.04664 0.18977
Si Si4 0.56079 0.17600 0.00000
O O_44_1 0.58667 0.17333 0.00000
O O_45_1 0.53461 0.14712 0.00000
Si Si5 0.53154 0.11799 0.00000
O O_55_1 0.55973 0.11946 0.00000
Si Si6 0.48719 0.02918 0.00000
O O_66_1 0.46156 0.00000 0.00000
O O_66_2 0.51392 0.02783 0.00000

_iza_sc_Energy_eV_TO2 = 0.234369

_iza_sc_FrameworkDensity = 5.559039

_iza_sc_avgTD10 = 387.556

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 36 47 56 66 77 86 97 112 127 142 161 
1 4 9 16 24 33 44 56 66 75 87 100 112 126 145 168 
1 4 8 13 20 27 33 42 56 69 80 96 113 127 140 152 
1 4 9 15 22 30 40 51 61 73 85 98 110 124 144 164 
1 4 8 14 21 27 35 46 57 70 85 94 109 128 141 154 
1 4 8 13 19 25 34 44 51 64 84 99 111 126 139 153

loop_
_iza_sc_VertexSymbols
4.4.4.5.12.0
4.4.4.5.8.12
4.4.4.8.4.8
4.5.4.8.4.8
4.4.4.8.4.8
4.4.4.8.4.8

#MMJT_TO_anneal_parms 49 59.026917982 6.438625680 0.602322749 0.276916760 0.244715081 0.585221064 0.221908947 0.262688124 0.509571462 0.073614820 0.283086679 0.560788357 0.175996046 0.531536535 0.117991719 0.487192269 0.029181425 0.617755462 0.283602781 0.615236321 0.280956901 0.293643962 0.244926740 0.580160419 0.246151095 0.220297837 0.585766413 0.219187617 0.227788351 0.191839547 0.561615628 0.193592006 0.193503727 0.498239727 0.073681529 0.073709229 0.295397403 0.513831911 0.100467615 0.189176045 0.486978770 0.046637342 0.189767863 0.173334566 0.534607294 0.147120209 0.119464304 0.461558899 0.027830873 0.234369328
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5