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191_6_370102 Dupes Run TOTOPOL

Structure Data

Name

191_6_370102

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

6.807

UC volume (Å³)

15865.644

avg. TD₁₀

428

Lattice Parameters

55.955

5.851

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 23 28 42 57 68 75 87 106 126 138 148 164
VS T1	3.4.8.8_{3}.8.8_{3}
CS T2	1 4 8 16 30 44 53 60 71 86 98 104 114 133 153 168
VS T2	3.4.4.8_{2}.8_{2}.0
CS T3	1 4 8 15 27 39 49 58 68 81 93 103 116 135 154 167
VS T3	3.4.4.8_{2}.8_{2}.0
CS T4	1 4 9 15 21 27 36 48 61 71 84 106 124 138 148 164
VS T4	4.6.4.8.4.8
CS T5	1 4 8 13 20 28 35 42 55 75 93 104 116 135 154 167
VS T5	4.4.4.6.4.8
CS T6	1 4 10 20 31 42 53 66 77 86 95 108 121 131 145 168
VS T6	3.6.8.8_{3}.8.8_{3}

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 1.006

data_191_6_370102_bgbmin.cif
# energy = 0.206590
#FD = 6.81 T-atoms/1000 Angstroms^3

_cell_length_a           55.9548
_cell_length_b           55.9548
_cell_length_c           5.8513
_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 0.55898 0.23945 0.24638
O O_11_1 0.54449 0.24129 0.00000
O O_11_2 0.54716 0.24342 0.50000
O O_12_1 0.55681 0.20935 0.25135
O O_14_1 0.59149 0.26287 0.22577
Si Si2 0.52983 0.17858 0.24647
O O_22_1 0.51319 0.17593 0.00000
O O_22_2 0.51383 0.17383 0.50000
O O_25_1 0.54044 0.15630 0.22526
Si Si3 0.48600 0.02853 0.24671
O O_33_1 0.48522 0.02978 0.50000
O O_33_2 0.51343 0.02687 0.20898
O O_33_3 0.45681 0.00000 0.20668
O O_36_1 0.48974 0.05868 0.19949
Si Si4 0.61008 0.27741 0.00000
O O_44_1 0.63653 0.27306 0.00000
O O_44_2 0.62025 0.31012 0.00000
Si Si5 0.54093 0.13955 0.00000
O O_55_1 0.56866 0.13731 0.00000
O O_56_1 0.51372 0.10879 0.00000
Si Si6 0.50975 0.07797 0.00000
O O_66_1 0.53938 0.07877 0.00000

_iza_sc_Energy_eV_TO2 = 0.206590

_iza_sc_FrameworkDensity = 6.807185

_iza_sc_TD10 = 426.667

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 44 53 60 71 86 98 104 114 133 153 168 
1 4 8 15 27 39 49 58 68 81 93 103 116 135 154 167 
1 4 8 13 20 28 35 42 55 75 93 104 116 135 154 167 
1 4 10 20 31 42 53 66 77 86 95 108 121 131 145 168 
1 4 9 17 23 28 42 57 68 75 87 106 126 138 148 164 
1 4 9 15 21 27 36 48 61 71 84 106 124 138 148 164

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.8_{2}.0
3.4.4.8_{2}.8_{2}.0
4.4.4.6.4.8
3.6.8.8_{3}.8.8_{3}
3.4.8.8_{3}.8.8_{3}
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 55.954815714 5.851276803 0.558975571 0.239454894 0.246383458 0.529827865 0.178582527 0.246466307 0.485996157 0.028525134 0.246714167 0.610082753 0.277411516 0.540931046 0.139549582 0.509752450 0.077970235 0.544493137 0.241294076 0.547156702 0.243420413 0.556807194 0.209354154 0.251345198 0.591489203 0.262869018 0.225770343 0.513189741 0.175925708 0.513834454 0.173825101 0.540441547 0.156299485 0.225260348 0.485219011 0.029782054 0.026867717 0.208976592 0.456808411 0.206682655 0.489738347 0.058683439 0.199490769 0.273058443 0.310124389 0.137311955 0.513718232 0.108785875 0.078766658 0.206590286
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 34 1
# 1 0 4
# 2 34 2
# 2 46 2
# 2 49 2
# 2 0 5
# 3 21 3
# 3 23 3
# 4 21 4
# 4 0 5
# 5 21 5