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191_6_67075s Dupes Run TOTOPOL

Structure Data

Name

191_6_67075s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

6.446

UC volume (Å³)

16753.910

avg. TD₁₀

432

Lattice Parameters

55.050

6.384

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 35 46 55 68 82 96 113 128 136 154 177
VS T1	3.4.6.8.6.8
CS T2	1 4 9 19 32 41 50 62 72 83 97 108 125 147 161 181
VS T2	3.4.6.0.8.8_{3}
CS T3	1 4 9 16 26 40 54 66 76 85 96 110 127 149 174 196
VS T3	4.6.4.6.4.8
CS T4	1 4 9 14 22 31 41 50 61 77 94 111 122 134 150 171
VS T4	4.8.4.8.4.10
CS T5	1 4 7 12 19 27 37 50 61 72 90 103 116 134 149 162
VS T5	3.4.4.8.4.10
CS T6	1 4 7 10 18 28 36 50 68 78 88 105 120 136 154 167
VS T6	3.4.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
48.19	47.79	3.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_67075s_bgbmin.cif
# energy = 0.274816
#FD = 6.45 T-atoms/1000 Angstroms^3

_cell_length_a           55.0499
_cell_length_b           55.0499
_cell_length_c           6.3837
_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 0.55319 0.22726 0.23794
O O_11_1 0.53584 0.22344 0.00000
O O_11_2 0.54108 0.22454 0.50000
O O_12_1 0.58060 0.25799 0.21123
O O_14_1 0.56416 0.20483 0.20978
Si Si2 0.61304 0.27959 0.25947
O O_22_1 0.61499 0.28101 0.50000
O O_22_2 0.63436 0.26872 0.19368
O O_22_3 0.62311 0.31155 0.19332
Si Si3 0.51347 0.08053 0.27962
O O_33_1 0.52324 0.09318 0.50000
O O_33_2 0.53828 0.07657 0.19274
O O_35_1 0.51189 0.10610 0.18184
O O_36_1 0.48515 0.04960 0.29940
Si Si4 0.56477 0.18823 0.00000
O O_44_1 0.59295 0.18590 0.00000
O O_45_1 0.53719 0.15693 0.00000
Si Si5 0.53274 0.12546 0.00000
O O_55_1 0.56314 0.12628 0.00000
Si Si6 0.48572 0.03145 0.50000
O O_66_1 0.45858 0.00000 0.50000
O O_66_2 0.51508 0.03016 0.50000

_iza_sc_Energy_eV_TO2 = 0.274816

_iza_sc_FrameworkDensity = 6.446220

_iza_sc_avgTD10 = 430.889

loop_
_iza_sc_CoordinationSequence
1 4 9 19 32 41 50 62 72 83 97 108 125 147 161 181 
1 4 9 16 26 40 54 66 76 85 96 110 127 149 174 196 
1 4 7 12 19 27 37 50 61 72 90 103 116 134 149 162 
1 4 9 18 26 35 46 55 68 82 96 113 128 136 154 177 
1 4 9 14 22 31 41 50 61 77 94 111 122 134 150 171 
1 4 7 10 18 28 36 50 68 78 88 105 120 136 154 167

loop_
_iza_sc_VertexSymbols
3.4.6.0.8.8_{3}
4.6.4.6.4.8
3.4.4.8.4.10
3.4.6.8.6.8
4.8.4.8.4.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 55.049890685 6.383738482 0.553189690 0.227255022 0.237938158 0.613035121 0.279586398 0.259472503 0.513469524 0.080529269 0.279617169 0.564765256 0.188234398 0.532741877 0.125458981 0.485721050 0.031449390 0.535843329 0.223442324 0.541076568 0.224537667 0.580596494 0.257989578 0.211225901 0.564163767 0.204830992 0.209781640 0.614988611 0.281007285 0.268716326 0.193676914 0.311553684 0.193316524 0.523242832 0.093180743 0.076565226 0.192737161 0.511891923 0.106104213 0.181842593 0.485153325 0.049602842 0.299402825 0.185899951 0.537186754 0.156932383 0.126281381 0.458582401 0.030160441 0.274815846
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 47 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5