1. DISTorX Jv2.3, Jupyter notebook version.
2. DISTorX Sv1.0, Python program with GUI and Vpython module.
3. DISTorX Cv1.0 alpha version, program in evaluation process.
Be careful! Your simulation results strongly depends on input structure. Prepare input structures wisely.
Example of input structure NaCl
Na 0.50000000 0.50000000 0.50000000
Na 0.50000000 0.00000000 0.00000000
Na 0.00000000 0.50000000 0.00000000
Na 0.00000000 0.00000000 0.50000000
Cl 0.00000000 0.00000000 0.00000000
Cl 0.00000000 0.50000000 0.50000000
Cl 0.50000000 0.00000000 0.50000000
Cl 0.50000000 0.50000000 0.00000000
Example of input structure Ce3Co4Sn13
Sn 0.000000 0.000000 0.000000
Sn 0.000000 0.000000 1.000000
Sn 0.000000 1.000000 0.000000
Sn 0.000000 1.000000 1.000000
Sn 1.000000 0.000000 0.000000
Sn 1.000000 0.000000 1.000000
Sn 1.000000 1.000000 0.000000
Sn 1.000000 1.000000 1.000000
Sn 0.500000 0.500000 0.500000
Ce 0.250000 0.500000 0.000000
Ce 0.250000 0.500000 1.000000
Ce 0.750000 0.500000 0.000000
Ce 0.750000 0.500000 1.000000
Ce 0.000000 0.250000 0.500000
Ce 1.000000 0.250000 0.500000
Ce 0.000000 0.750000 0.500000
Ce 1.000000 0.750000 0.500000
Ce 0.500000 0.000000 0.250000
Ce 0.500000 1.000000 0.250000
Ce 0.500000 0.000000 0.750000
Ce 0.500000 1.000000 0.750000
Co 0.250000 0.250000 0.250000
Co 0.750000 0.750000 0.750000
Co 0.750000 0.750000 0.250000
Co 0.250000 0.250000 0.750000
Co 0.750000 0.250000 0.750000
Co 0.250000 0.750000 0.250000
Co 0.250000 0.750000 0.750000
Co 0.750000 0.250000 0.250000
Sn 0.000000 0.698100 0.843200
Sn 1.000000 0.698100 0.843200
Sn 0.000000 0.301900 0.156800
Sn 1.000000 0.301900 0.156800
Sn 0.000000 0.301900 0.843200
Sn 1.000000 0.301900 0.843200
Sn 0.000000 0.698100 0.156800
Sn 1.000000 0.698100 0.156800
Sn 0.843200 0.000000 0.698100
Sn 0.843200 1.000000 0.698100
Sn 0.156800 0.000000 0.301900
Sn 0.156800 1.000000 0.301900
Sn 0.843200 0.000000 0.301900
Sn 0.843200 1.000000 0.301900
Sn 0.156800 0.000000 0.698100
Sn 0.156800 1.000000 0.698100
Sn 0.698100 0.843200 0.000000
Sn 0.698100 0.843200 1.000000
Sn 0.301900 0.156800 0.000000
Sn 0.301900 0.156800 1.000000
Sn 0.301900 0.843200 0.000000
Sn 0.301900 0.843200 1.000000
Sn 0.698100 0.156800 0.000000
Sn 0.698100 0.156800 1.000000
Sn 0.198100 0.500000 0.656800
Sn 0.801900 0.500000 0.343200
Sn 0.801900 0.500000 0.656800
Sn 0.198100 0.500000 0.343200
Sn 0.500000 0.343200 0.801900
Sn 0.500000 0.656800 0.198100
Sn 0.500000 0.343200 0.198100
Sn 0.500000 0.656800 0.801900
Sn 0.343200 0.198100 0.500000
Sn 0.656800 0.801900 0.500000
Sn 0.343200 0.801900 0.500000
Sn 0.656800 0.198100 0.500000
File named "Elements", colors and atoms radius coded. Necessary to properly run DISTorX Visualization Module.
1 H Hydrogen 0.053 0 1 0
2 He Helium 0.031 1 0 0
3 Li Lithium 0.167 1 0.5 0
4 Be Beryllium 0.112 1 1 0
5 B Boron 0.087 0 1 1
6 C Carbon 0.067 0 1 0
7 N Nitrogen 0.056 0 1 0
8 O Oxygen 0.048 0 1 0
9 F Fluorine 0.042 0.5 0 0
10 Ne Neon 0.038 1 0 0
11 Na Sodium 0.19 1 0.5 0
12 Mg Magnesium 0.145 1 1 0
13 Al Aluminum 0.118 0 1 1
14 Si Silicon 0.111 0 1 1
15 P Phosphorus 0.098 0 1 0
16 S Sulfur 0.088 0 1 0
17 Cl Chlorine 0.079 0.5 0 0
18 Ar Argon 0.071 1 0 0
19 K Potassium 0.243 1 0.5 0
20 Ca Calcium 0.194 1 1 0
21 Sc Scandium 0.184 0 0 1
22 Ti Titanium 0.176 0 0 1
23 V Vanadium 0.171 0 0 1
24 Cr Chromium 0.166 0 0 1
25 Mn Manganese 0.161 0 0 1
26 Fe Iron 0.156 0 0 1
27 Co Cobalt 0.152 0 0 1
28 Ni Nickel 0.149 0 0 1
29 Cu Copper 0.145 0 0 1
30 Zn Zinc 0.142 0 0 1
31 Ga Gallium 0.136 0.5 0.5 0.5
32 Ge Germanium 0.125 0.5 0.5 0.5
33 As Arsenic 0.114 0.5 0.5 0.5
34 Se Selenium 0.103 0 1 0
35 Br Bromine 0.094 0.5 0 0
36 Kr Krypton 0.088 1 0 0
37 Rb Rubidium 0.265 1 0.5 0
38 Sr Strontium 0.219 1 1 0
39 Y Yttrium 0.212 0 0 1
40 Zr Zirconium 0.206 0 0 1
41 Nb Niobium 0.198 0 0 1
42 Mo Molybdenum 0.19 0 0 1
43 Tc Technetium 0.183 0 0 1
44 Ru Ruthenium 0.178 0 0 1
45 Rh Rhodium 0.173 0 0 1
46 Pd Palladium 0.169 0 0 1
47 Ag Silver 0.165 0 0 1
48 Cd Cadmium 0.161 0 0 1
49 In Indium 0.156 0.5 0.5 0.5
50 Sn Tin 0.145 0.5 0.5 0.5
51 Sb Antimony 0.133 0.5 0.5 0.5
52 Te Tellurium 0.123 0.5 0.5 0.5
53 I Iodine 0.115 0.5 0 0
54 Xe Xenon 0.108 1 0 0
55 Cs Cesium 0.298 1 0.5 0
56 Ba Barium 0.253 1 1 0
57 La Lanthanum 0.195 1 0 0
58 Ce Cerium 0.185 1 0 0
59 Pr Praseodymium 0.247 1 0 0
60 Nd Neodymium 0.206 1 0 0
61 Pm Promethium 0.205 1 0 0
62 Sm Samarium 0.238 1 0 0
63 Eu Europium 0.231 1 0 0
64 Gd Gadolinium 0.233 1 0 0
65 Tb Terbium 0.225 1 0 0
66 Dy Dysprosium 0.228 1 0 0
67 Ho Holmium 0.226 1 0 0
68 Er Erbium 0.226 1 0 0
69 Tm Thulium 0.222 1 0 0
70 Yb Ytterbium 0.222 1 0 0
71 Lu Lutetium 0.217 1 0 0
72 Hf Hafnium 0.208 0 0 1
73 Ta Tantalum 0.2 0 0 1
74 W Tungsten 0.193 0 0 1
75 Re Rhenium 0.188 0 0 1
76 Os Osmium 0.185 0 0 1
77 Ir Iridium 0.18 0 0 1
78 Pt Platinum 0.177 0 0 1
79 Au Gold 0.174 0 0 1
80 Hg Mercury 0.171 0 0 1
81 Tl Thallium 0.156 0 1 1
82 Pb Lead 0.154 0 1 1
83 Bi Bismuth 0.143 0 1 1
84 Po Polonium 0.135 0 1 1
85 At Astatine 0.127 0.5 0 0
86 Rn Radon 0.12 1 0 0
87 Fr Francium 0 1 0.5 0
88 Ra Radium 0.215 1 1 0
89 Ac Actinium 0.195 1 0 1
90 Th Thorium 0.18 1 0 1
91 Pa Protactinium 0.18 1 0 1
92 U Uranium 0.175 1 0 1
93 Np Neptunium 0.175 1 0 1
94 Pu Plutonium 0.175 1 0 1
95 Am Americium 0.175 1 0 1
96 Cm Curium 0 1 0 1
97 Bk Berkelium 0 1 0 1
98 Cf Californium 0 1 0 1
99 Es Einsteinium 0 1 0 1
100 Fm Fermium 0 1 0 1
101 Md Mendelevium 0 1 0 1
102 No Nobelium 0 1 0 1
103 Lr Lawrencium 0 1 0 1
104 Rf Rutherfordium 0 0 0 1
105 Db Dubnium 0 0 0 1
106 Sg Seaborgium 0 0 0 1
107 Bh Bohrium 0 0 0 1
108 Hs Hassium 0 0 0 1
109 Mt Meitnerium 0 0 0 1
110 Ds Darmstadtium 0 0 0 1
111 Rg Roentgenium 0 0 0 1
112 Cn Copernicium 0 0 0 1
113 Nh Nihonium 0 0.5 0.5 0.5
114 Fl Flerovium 0 0.5 0.5 0.5
115 Mc Moscovium 0 0.5 0.5 0.5
116 Lv Livermorium 0 0.5 0.5 0.5
117 Ts Tennessine 0 0.5 0 0
118 Og Oganesson 0 1 0 0