User Guides LAMMPS
Example Usage
lammps_example.py
from molecule_lib import *
# example usage of a brass bulk structure being multiplied to a supercell to create a lammps input file
Zn8Cu5_supercell = generate_lammps(filepath="test_files/bulk/Zn8Cu5.vasp", # filepath of .vasp file to turn into lammps file
x=3, y=3, z=3, # generate_supercell() parameters
mol_type="ABCMolecule-cartesian", # molecule format supercell is saved as
compress_species_line=True) # Group Atoms by species in atom order
Zn8Cu5_supercell.to_lammps(filename="lammps.data") # filetype is .lammps in order to save in lammps input format
Zn8Cu5_supercell.to_vasp(filename="lammps.vasp") # saving supercell as a vasp file
Initial Zn8Cu5 Bulk Structure
Zn8Cu5.vasp
Zn32 Cu20
1.0
8.7444610596 0.0000000000 0.0000000000
0.0000000000 8.7444610596 0.0000000000
0.0000000000 0.0000000000 8.7444610596
Zn Cu
32 20
Direct
0.609487176 0.609487176 0.609487176
0.609487176 0.390512794 0.390512794
0.890512824 0.890512824 0.109487198
0.390512794 0.609487176 0.390512794
0.813486755 0.534708560 0.813486755
0.686513245 0.965291440 0.313486755
0.813486755 0.465291470 0.186513245
0.186513245 0.813486755 0.465291470
0.686513245 0.686513245 0.034708541
0.534708560 0.186513245 0.186513245
0.465291470 0.813486755 0.186513245
0.965291440 0.686513245 0.313486755
0.813486755 0.186513245 0.465291470
0.813486755 0.813486755 0.534708560
0.534708560 0.813486755 0.813486755
0.186513245 0.534708560 0.186513245
0.109487198 0.109487198 0.109487198
0.109487198 0.890512824 0.890512824
0.390512794 0.390512794 0.609487176
0.890512824 0.109487198 0.890512824
0.313486755 0.034708541 0.313486755
0.186513245 0.465291470 0.813486755
0.313486755 0.965291440 0.686513245
0.686513245 0.313486755 0.965291440
0.186513245 0.186513245 0.534708560
0.034708541 0.686513245 0.686513245
0.965291440 0.313486755 0.686513245
0.465291470 0.186513245 0.813486755
0.313486755 0.686513245 0.965291440
0.313486755 0.313486755 0.034708541
0.034708541 0.313486755 0.313486755
0.686513245 0.034708541 0.686513245
0.827636063 0.827636063 0.827636063
0.672363937 0.672363937 0.327636093
0.827636063 0.172363922 0.172363922
0.172363922 0.827636063 0.172363922
0.644264877 0.000000000 0.000000000
0.000000000 0.644264877 0.000000000
0.000000000 0.355735093 0.000000000
0.355735093 0.000000000 0.000000000
0.000000000 0.000000000 0.355735093
0.000000000 0.000000000 0.644264877
0.327636093 0.327636093 0.327636093
0.172363922 0.172363922 0.827636063
0.327636093 0.672363937 0.672363937
0.672363937 0.327636093 0.672363937
0.144264907 0.500000000 0.500000000
0.500000000 0.144264907 0.500000000
0.500000000 0.855735123 0.500000000
0.855735123 0.500000000 0.500000000
0.500000000 0.500000000 0.855735123
0.500000000 0.500000000 0.144264907
Zn8Cu5 Supercell LAMMPS Input File
lammps.data
# Supercell 3x3x3 from Zn8Cu5.vasp
1404 atoms
2 atom types
0.0000000000 25.9298755274 xlo xhi
0.0000000000 25.9298755274 ylo yhi
0.0000000000 25.9298755274 zlo zhi
Masses
1 63.546
2 65.409
Atoms
1 1 0 7.2372313244 7.2372313244 7.2372313244
2 1 0 5.8794602650 5.8794602650 2.8650010570
3 1 0 7.2372313244 1.5072296040 1.5072296040
4 1 0 1.5072296040 7.2372313244 1.5072296040
5 1 0 5.6337491290 0.0000000000 0.0000000000
6 1 0 0.0000000000 5.6337491290 0.0000000000
7 1 0 0.0000000000 3.1107116683 0.0000000000
8 1 0 3.1107116683 0.0000000000 0.0000000000
9 1 0 0.0000000000 0.0000000000 3.1107116683
10 1 0 0.0000000000 0.0000000000 5.6337491290
11 1 0 2.8650010570 2.8650010570 2.8650010570
12 1 0 1.5072296040 1.5072296040 7.2372313244
13 1 0 2.8650010570 5.8794602650 5.8794602650
14 1 0 5.8794602650 2.8650010570 5.8794602650
15 1 0 1.2615188615 4.3722305298 4.3722305298
16 1 0 4.3722305298 1.2615188615 4.3722305298
17 1 0 4.3722305298 7.4829424604 4.3722305298
18 1 0 7.4829424604 4.3722305298 4.3722305298
19 1 0 4.3722305298 4.3722305298 7.4829424604
20 1 0 4.3722305298 4.3722305298 1.2615188615
21 1 0 15.9816923840 7.2372313244 7.2372313244
22 1 0 14.6239213246 5.8794602650 2.8650010570
23 1 0 15.9816923840 1.5072296040 1.5072296040
24 1 0 10.2516906636 7.2372313244 1.5072296040
25 1 0 14.3782101886 0.0000000000 0.0000000000
26 1 0 8.7444610596 5.6337491290 0.0000000000
27 1 0 8.7444610596 3.1107116683 0.0000000000
28 1 0 11.8551727279 0.0000000000 0.0000000000
29 1 0 8.7444610596 0.0000000000 3.1107116683
30 1 0 8.7444610596 0.0000000000 5.6337491290
31 1 0 11.6094621166 2.8650010570 2.8650010570
32 1 0 10.2516906636 1.5072296040 7.2372313244
33 1 0 11.6094621166 5.8794602650 5.8794602650
34 1 0 14.6239213246 2.8650010570 5.8794602650
35 1 0 10.0059799211 4.3722305298 4.3722305298
36 1 0 13.1166915894 1.2615188615 4.3722305298
37 1 0 13.1166915894 7.4829424604 4.3722305298
38 1 0 16.2274035200 4.3722305298 4.3722305298
39 1 0 13.1166915894 4.3722305298 7.4829424604
40 1 0 13.1166915894 4.3722305298 1.2615188615
41 1 0 24.7261534436 7.2372313244 7.2372313244
42 1 0 23.3683823842 5.8794602650 2.8650010570
43 1 0 24.7261534436 1.5072296040 1.5072296040
44 1 0 18.9961517232 7.2372313244 1.5072296040
45 1 0 23.1226712482 0.0000000000 0.0000000000
46 1 0 17.4889221192 5.6337491290 0.0000000000
47 1 0 17.4889221192 3.1107116683 0.0000000000
48 1 0 20.5996337875 0.0000000000 0.0000000000
49 1 0 17.4889221192 0.0000000000 3.1107116683
50 1 0 17.4889221192 0.0000000000 5.6337491290
51 1 0 20.3539231762 2.8650010570 2.8650010570
52 1 0 18.9961517232 1.5072296040 7.2372313244
53 1 0 20.3539231762 5.8794602650 5.8794602650
54 1 0 23.3683823842 2.8650010570 5.8794602650
55 1 0 18.7504409807 4.3722305298 4.3722305298
56 1 0 21.8611526490 1.2615188615 4.3722305298
57 1 0 21.8611526490 7.4829424604 4.3722305298
58 1 0 24.9718645796 4.3722305298 4.3722305298
59 1 0 21.8611526490 4.3722305298 7.4829424604
60 1 0 21.8611526490 4.3722305298 1.2615188615
61 1 0 7.2372313244 15.9816923840 7.2372313244
62 1 0 5.8794602650 14.6239213246 2.8650010570
63 1 0 7.2372313244 10.2516906636 1.5072296040
64 1 0 1.5072296040 15.9816923840 1.5072296040
65 1 0 5.6337491290 8.7444610596 0.0000000000
66 1 0 0.0000000000 14.3782101886 0.0000000000
67 1 0 0.0000000000 11.8551727279 0.0000000000
68 1 0 3.1107116683 8.7444610596 0.0000000000
69 1 0 0.0000000000 8.7444610596 3.1107116683
70 1 0 0.0000000000 8.7444610596 5.6337491290
71 1 0 2.8650010570 11.6094621166 2.8650010570
72 1 0 1.5072296040 10.2516906636 7.2372313244
73 1 0 2.8650010570 14.6239213246 5.8794602650
74 1 0 5.8794602650 11.6094621166 5.8794602650
75 1 0 1.2615188615 13.1166915894 4.3722305298
76 1 0 4.3722305298 10.0059799211 4.3722305298
77 1 0 4.3722305298 16.2274035200 4.3722305298
78 1 0 7.4829424604 13.1166915894 4.3722305298
79 1 0 4.3722305298 13.1166915894 7.4829424604
80 1 0 4.3722305298 13.1166915894 1.2615188615
81 1 0 15.9816923840 15.9816923840 7.2372313244
82 1 0 14.6239213246 14.6239213246 2.8650010570
83 1 0 15.9816923840 10.2516906636 1.5072296040
84 1 0 10.2516906636 15.9816923840 1.5072296040
85 1 0 14.3782101886 8.7444610596 0.0000000000
86 1 0 8.7444610596 14.3782101886 0.0000000000
87 1 0 8.7444610596 11.8551727279 0.0000000000
88 1 0 11.8551727279 8.7444610596 0.0000000000
89 1 0 8.7444610596 8.7444610596 3.1107116683
90 1 0 8.7444610596 8.7444610596 5.6337491290
91 1 0 11.6094621166 11.6094621166 2.8650010570
92 1 0 10.2516906636 10.2516906636 7.2372313244
93 1 0 11.6094621166 14.6239213246 5.8794602650
94 1 0 14.6239213246 11.6094621166 5.8794602650
95 1 0 10.0059799211 13.1166915894 4.3722305298
96 1 0 13.1166915894 10.0059799211 4.3722305298
97 1 0 13.1166915894 16.2274035200 4.3722305298
98 1 0 16.2274035200 13.1166915894 4.3722305298
99 1 0 13.1166915894 13.1166915894 7.4829424604
100 1 0 13.1166915894 13.1166915894 1.2615188615
101 1 0 24.7261534436 15.9816923840 7.2372313244
102 1 0 23.3683823842 14.6239213246 2.8650010570
103 1 0 24.7261534436 10.2516906636 1.5072296040
104 1 0 18.9961517232 15.9816923840 1.5072296040
105 1 0 23.1226712482 8.7444610596 0.0000000000
106 1 0 17.4889221192 14.3782101886 0.0000000000
107 1 0 17.4889221192 11.8551727279 0.0000000000
108 1 0 20.5996337875 8.7444610596 0.0000000000
109 1 0 17.4889221192 8.7444610596 3.1107116683
110 1 0 17.4889221192 8.7444610596 5.6337491290
111 1 0 20.3539231762 11.6094621166 2.8650010570
112 1 0 18.9961517232 10.2516906636 7.2372313244
113 1 0 20.3539231762 14.6239213246 5.8794602650
114 1 0 23.3683823842 11.6094621166 5.8794602650
115 1 0 18.7504409807 13.1166915894 4.3722305298
116 1 0 21.8611526490 10.0059799211 4.3722305298
117 1 0 21.8611526490 16.2274035200 4.3722305298
118 1 0 24.9718645796 13.1166915894 4.3722305298
119 1 0 21.8611526490 13.1166915894 7.4829424604
120 1 0 21.8611526490 13.1166915894 1.2615188615
121 1 0 7.2372313244 24.7261534436 7.2372313244
122 1 0 5.8794602650 23.3683823842 2.8650010570
123 1 0 7.2372313244 18.9961517232 1.5072296040
124 1 0 1.5072296040 24.7261534436 1.5072296040
125 1 0 5.6337491290 17.4889221192 0.0000000000
126 1 0 0.0000000000 23.1226712482 0.0000000000
127 1 0 0.0000000000 20.5996337875 0.0000000000
128 1 0 3.1107116683 17.4889221192 0.0000000000
129 1 0 0.0000000000 17.4889221192 3.1107116683
130 1 0 0.0000000000 17.4889221192 5.6337491290
131 1 0 2.8650010570 20.3539231762 2.8650010570
132 1 0 1.5072296040 18.9961517232 7.2372313244
133 1 0 2.8650010570 23.3683823842 5.8794602650
134 1 0 5.8794602650 20.3539231762 5.8794602650
135 1 0 1.2615188615 21.8611526490 4.3722305298
136 1 0 4.3722305298 18.7504409807 4.3722305298
137 1 0 4.3722305298 24.9718645796 4.3722305298
138 1 0 7.4829424604 21.8611526490 4.3722305298
139 1 0 4.3722305298 21.8611526490 7.4829424604
140 1 0 4.3722305298 21.8611526490 1.2615188615
141 1 0 15.9816923840 24.7261534436 7.2372313244
142 1 0 14.6239213246 23.3683823842 2.8650010570
143 1 0 15.9816923840 18.9961517232 1.5072296040
144 1 0 10.2516906636 24.7261534436 1.5072296040
145 1 0 14.3782101886 17.4889221192 0.0000000000
146 1 0 8.7444610596 23.1226712482 0.0000000000
147 1 0 8.7444610596 20.5996337875 0.0000000000
148 1 0 11.8551727279 17.4889221192 0.0000000000
149 1 0 8.7444610596 17.4889221192 3.1107116683
150 1 0 8.7444610596 17.4889221192 5.6337491290
151 1 0 11.6094621166 20.3539231762 2.8650010570
152 1 0 10.2516906636 18.9961517232 7.2372313244
153 1 0 11.6094621166 23.3683823842 5.8794602650
154 1 0 14.6239213246 20.3539231762 5.8794602650
155 1 0 10.0059799211 21.8611526490 4.3722305298
156 1 0 13.1166915894 18.7504409807 4.3722305298
157 1 0 13.1166915894 24.9718645796 4.3722305298
158 1 0 16.2274035200 21.8611526490 4.3722305298
159 1 0 13.1166915894 21.8611526490 7.4829424604
160 1 0 13.1166915894 21.8611526490 1.2615188615
161 1 0 24.7261534436 24.7261534436 7.2372313244
162 1 0 23.3683823842 23.3683823842 2.8650010570
163 1 0 24.7261534436 18.9961517232 1.5072296040
164 1 0 18.9961517232 24.7261534436 1.5072296040
165 1 0 23.1226712482 17.4889221192 0.0000000000
166 1 0 17.4889221192 23.1226712482 0.0000000000
167 1 0 17.4889221192 20.5996337875 0.0000000000
168 1 0 20.5996337875 17.4889221192 0.0000000000
169 1 0 17.4889221192 17.4889221192 3.1107116683
170 1 0 17.4889221192 17.4889221192 5.6337491290
171 1 0 20.3539231762 20.3539231762 2.8650010570
172 1 0 18.9961517232 18.9961517232 7.2372313244
173 1 0 20.3539231762 23.3683823842 5.8794602650
174 1 0 23.3683823842 20.3539231762 5.8794602650
175 1 0 18.7504409807 21.8611526490 4.3722305298
176 1 0 21.8611526490 18.7504409807 4.3722305298
177 1 0 21.8611526490 24.9718645796 4.3722305298
178 1 0 24.9718645796 21.8611526490 4.3722305298
179 1 0 21.8611526490 21.8611526490 7.4829424604
180 1 0 21.8611526490 21.8611526490 1.2615188615
181 1 0 7.2372313244 7.2372313244 15.9816923840
182 1 0 5.8794602650 5.8794602650 11.6094621166
183 1 0 7.2372313244 1.5072296040 10.2516906636
184 1 0 1.5072296040 7.2372313244 10.2516906636
185 1 0 5.6337491290 0.0000000000 8.7444610596
186 1 0 0.0000000000 5.6337491290 8.7444610596
187 1 0 0.0000000000 3.1107116683 8.7444610596
188 1 0 3.1107116683 0.0000000000 8.7444610596
189 1 0 0.0000000000 0.0000000000 11.8551727279
190 1 0 0.0000000000 0.0000000000 14.3782101886
191 1 0 2.8650010570 2.8650010570 11.6094621166
192 1 0 1.5072296040 1.5072296040 15.9816923840
193 1 0 2.8650010570 5.8794602650 14.6239213246
194 1 0 5.8794602650 2.8650010570 14.6239213246
195 1 0 1.2615188615 4.3722305298 13.1166915894
196 1 0 4.3722305298 1.2615188615 13.1166915894
197 1 0 4.3722305298 7.4829424604 13.1166915894
198 1 0 7.4829424604 4.3722305298 13.1166915894
199 1 0 4.3722305298 4.3722305298 16.2274035200
200 1 0 4.3722305298 4.3722305298 10.0059799211
201 1 0 15.9816923840 7.2372313244 15.9816923840
202 1 0 14.6239213246 5.8794602650 11.6094621166
203 1 0 15.9816923840 1.5072296040 10.2516906636
204 1 0 10.2516906636 7.2372313244 10.2516906636
205 1 0 14.3782101886 0.0000000000 8.7444610596
206 1 0 8.7444610596 5.6337491290 8.7444610596
207 1 0 8.7444610596 3.1107116683 8.7444610596
208 1 0 11.8551727279 0.0000000000 8.7444610596
209 1 0 8.7444610596 0.0000000000 11.8551727279
210 1 0 8.7444610596 0.0000000000 14.3782101886
211 1 0 11.6094621166 2.8650010570 11.6094621166
212 1 0 10.2516906636 1.5072296040 15.9816923840
213 1 0 11.6094621166 5.8794602650 14.6239213246
214 1 0 14.6239213246 2.8650010570 14.6239213246
215 1 0 10.0059799211 4.3722305298 13.1166915894
216 1 0 13.1166915894 1.2615188615 13.1166915894
217 1 0 13.1166915894 7.4829424604 13.1166915894
218 1 0 16.2274035200 4.3722305298 13.1166915894
219 1 0 13.1166915894 4.3722305298 16.2274035200
220 1 0 13.1166915894 4.3722305298 10.0059799211
221 1 0 24.7261534436 7.2372313244 15.9816923840
222 1 0 23.3683823842 5.8794602650 11.6094621166
223 1 0 24.7261534436 1.5072296040 10.2516906636
224 1 0 18.9961517232 7.2372313244 10.2516906636
225 1 0 23.1226712482 0.0000000000 8.7444610596
226 1 0 17.4889221192 5.6337491290 8.7444610596
227 1 0 17.4889221192 3.1107116683 8.7444610596
228 1 0 20.5996337875 0.0000000000 8.7444610596
229 1 0 17.4889221192 0.0000000000 11.8551727279
230 1 0 17.4889221192 0.0000000000 14.3782101886
231 1 0 20.3539231762 2.8650010570 11.6094621166
232 1 0 18.9961517232 1.5072296040 15.9816923840
233 1 0 20.3539231762 5.8794602650 14.6239213246
234 1 0 23.3683823842 2.8650010570 14.6239213246
235 1 0 18.7504409807 4.3722305298 13.1166915894
236 1 0 21.8611526490 1.2615188615 13.1166915894
237 1 0 21.8611526490 7.4829424604 13.1166915894
238 1 0 24.9718645796 4.3722305298 13.1166915894
239 1 0 21.8611526490 4.3722305298 16.2274035200
240 1 0 21.8611526490 4.3722305298 10.0059799211
241 1 0 7.2372313244 15.9816923840 15.9816923840
242 1 0 5.8794602650 14.6239213246 11.6094621166
243 1 0 7.2372313244 10.2516906636 10.2516906636
244 1 0 1.5072296040 15.9816923840 10.2516906636
245 1 0 5.6337491290 8.7444610596 8.7444610596
246 1 0 0.0000000000 14.3782101886 8.7444610596
247 1 0 0.0000000000 11.8551727279 8.7444610596
248 1 0 3.1107116683 8.7444610596 8.7444610596
249 1 0 0.0000000000 8.7444610596 11.8551727279
250 1 0 0.0000000000 8.7444610596 14.3782101886
251 1 0 2.8650010570 11.6094621166 11.6094621166
252 1 0 1.5072296040 10.2516906636 15.9816923840
253 1 0 2.8650010570 14.6239213246 14.6239213246
254 1 0 5.8794602650 11.6094621166 14.6239213246
255 1 0 1.2615188615 13.1166915894 13.1166915894
256 1 0 4.3722305298 10.0059799211 13.1166915894
257 1 0 4.3722305298 16.2274035200 13.1166915894
258 1 0 7.4829424604 13.1166915894 13.1166915894
259 1 0 4.3722305298 13.1166915894 16.2274035200
260 1 0 4.3722305298 13.1166915894 10.0059799211
261 1 0 15.9816923840 15.9816923840 15.9816923840
262 1 0 14.6239213246 14.6239213246 11.6094621166
263 1 0 15.9816923840 10.2516906636 10.2516906636
264 1 0 10.2516906636 15.9816923840 10.2516906636
265 1 0 14.3782101886 8.7444610596 8.7444610596
266 1 0 8.7444610596 14.3782101886 8.7444610596
267 1 0 8.7444610596 11.8551727279 8.7444610596
268 1 0 11.8551727279 8.7444610596 8.7444610596
269 1 0 8.7444610596 8.7444610596 11.8551727279
270 1 0 8.7444610596 8.7444610596 14.3782101886
271 1 0 11.6094621166 11.6094621166 11.6094621166
272 1 0 10.2516906636 10.2516906636 15.9816923840
273 1 0 11.6094621166 14.6239213246 14.6239213246
274 1 0 14.6239213246 11.6094621166 14.6239213246
275 1 0 10.0059799211 13.1166915894 13.1166915894
276 1 0 13.1166915894 10.0059799211 13.1166915894
277 1 0 13.1166915894 16.2274035200 13.1166915894
278 1 0 16.2274035200 13.1166915894 13.1166915894
279 1 0 13.1166915894 13.1166915894 16.2274035200
280 1 0 13.1166915894 13.1166915894 10.0059799211
281 1 0 24.7261534436 15.9816923840 15.9816923840
282 1 0 23.3683823842 14.6239213246 11.6094621166
283 1 0 24.7261534436 10.2516906636 10.2516906636
284 1 0 18.9961517232 15.9816923840 10.2516906636
285 1 0 23.1226712482 8.7444610596 8.7444610596
286 1 0 17.4889221192 14.3782101886 8.7444610596
287 1 0 17.4889221192 11.8551727279 8.7444610596
288 1 0 20.5996337875 8.7444610596 8.7444610596
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1299 2 0 20.2301948410 17.1854144678 23.4921104570
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1322 2 0 7.1135032516 24.6024253708 22.1646603004
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1324 2 0 1.6309578080 22.1646603004 19.1198799272
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1338 2 0 2.7412727218 20.2301948410 17.7924296044
1339 2 0 0.3035074852 20.2301948410 20.2301948410
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1353 2 0 15.8579643112 19.1198799272 21.5576452600
1354 2 0 15.8579643112 24.6024253708 22.1646603004
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1356 2 0 10.3754188676 22.1646603004 19.1198799272
1357 2 0 9.7018675990 18.4463286586 18.4463286586
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1359 2 0 12.1592849800 20.9037460396 22.8185589961
1360 2 0 16.5315157721 18.4463286586 25.2759768317
1361 2 0 11.4857337814 17.7924296044 20.2301948410
1362 2 0 10.3754188676 21.5576452600 24.6024253708
1363 2 0 11.4857337814 25.9298755274 23.4921104570
1364 2 0 14.7476493974 20.2301948410 25.9298755274
1365 2 0 10.3754188676 19.1198799272 22.1646603004
1366 2 0 9.0479685448 23.4921104570 23.4921104570
1367 2 0 17.1854144678 20.2301948410 23.4921104570
1368 2 0 12.8131842004 19.1198799272 24.6024253708
1369 2 0 11.4857337814 23.4921104570 25.9298755274
1370 2 0 11.4857337814 20.2301948410 17.7924296044
1371 2 0 9.0479685448 20.2301948410 20.2301948410
1372 2 0 14.7476493974 17.7924296044 23.4921104570
1373 2 0 22.8185589961 22.8185589961 22.8185589961
1374 2 0 22.8185589961 20.9037460396 20.9037460396
1375 2 0 25.2759768317 25.2759768317 18.4463286586
1376 2 0 20.9037460396 22.8185589961 20.9037460396
1377 2 0 24.6024253708 22.1646603004 24.6024253708
1378 2 0 23.4921104570 25.9298755274 20.2301948410
1379 2 0 24.6024253708 21.5576452600 19.1198799272
1380 2 0 19.1198799272 24.6024253708 21.5576452600
1381 2 0 23.4921104570 23.4921104570 17.7924296044
1382 2 0 22.1646603004 19.1198799272 19.1198799272
1383 2 0 21.5576452600 24.6024253708 19.1198799272
1384 2 0 25.9298755274 23.4921104570 20.2301948410
1385 2 0 24.6024253708 19.1198799272 21.5576452600
1386 2 0 24.6024253708 24.6024253708 22.1646603004
1387 2 0 22.1646603004 24.6024253708 24.6024253708
1388 2 0 19.1198799272 22.1646603004 19.1198799272
1389 2 0 18.4463286586 18.4463286586 18.4463286586
1390 2 0 18.4463286586 25.2759768317 25.2759768317
1391 2 0 20.9037460396 20.9037460396 22.8185589961
1392 2 0 25.2759768317 18.4463286586 25.2759768317
1393 2 0 20.2301948410 17.7924296044 20.2301948410
1394 2 0 19.1198799272 21.5576452600 24.6024253708
1395 2 0 20.2301948410 25.9298755274 23.4921104570
1396 2 0 23.4921104570 20.2301948410 25.9298755274
1397 2 0 19.1198799272 19.1198799272 22.1646603004
1398 2 0 17.7924296044 23.4921104570 23.4921104570
1399 2 0 25.9298755274 20.2301948410 23.4921104570
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1401 2 0 20.2301948410 23.4921104570 25.9298755274
1402 2 0 20.2301948410 20.2301948410 17.7924296044
1403 2 0 17.7924296044 20.2301948410 20.2301948410
1404 2 0 23.4921104570 17.7924296044 23.4921104570
Zn8Cu5 Supercell In .vasp Format
lammps.vasp
Supercell 3x3x3 from Zn8Cu5.vasp
1.000000
26.233383 0.000000 0.000000
0.000000 26.233383 0.000000
0.000000 0.000000 26.233383
Cu Zn
540 864
Cartesian
7.237231 7.237231 7.237231
5.879460 5.879460 2.865001
7.237231 1.507230 1.507230
1.507230 7.237231 1.507230
5.633749 0.000000 0.000000
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0.000000 3.110712 0.000000
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0.000000 0.000000 5.633749
2.865001 2.865001 2.865001
1.507230 1.507230 7.237231
2.865001 5.879460 5.879460
5.879460 2.865001 5.879460
1.261519 4.372231 4.372231
4.372231 1.261519 4.372231
4.372231 7.482942 4.372231
7.482942 4.372231 4.372231
4.372231 4.372231 7.482942
4.372231 4.372231 1.261519
15.981692 7.237231 7.237231
14.623921 5.879460 2.865001
15.981692 1.507230 1.507230
10.251691 7.237231 1.507230
14.378210 0.000000 0.000000
8.744461 5.633749 0.000000
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8.744461 0.000000 5.633749
11.609462 2.865001 2.865001
10.251691 1.507230 7.237231
11.609462 5.879460 5.879460
14.623921 2.865001 5.879460
10.005980 4.372231 4.372231
13.116692 1.261519 4.372231
13.116692 7.482942 4.372231
16.227404 4.372231 4.372231
13.116692 4.372231 7.482942
13.116692 4.372231 1.261519
24.726153 7.237231 7.237231
23.368382 5.879460 2.865001
24.726153 1.507230 1.507230
18.996152 7.237231 1.507230
23.122671 0.000000 0.000000
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20.353923 2.865001 2.865001
18.996152 1.507230 7.237231
20.353923 5.879460 5.879460
23.368382 2.865001 5.879460
18.750441 4.372231 4.372231
21.861153 1.261519 4.372231
21.861153 7.482942 4.372231
24.971865 4.372231 4.372231
21.861153 4.372231 7.482942
21.861153 4.372231 1.261519
7.237231 15.981692 7.237231
5.879460 14.623921 2.865001
7.237231 10.251691 1.507230
1.507230 15.981692 1.507230
5.633749 8.744461 0.000000
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3.110712 8.744461 0.000000
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2.865001 11.609462 2.865001
1.507230 10.251691 7.237231
2.865001 14.623921 5.879460
5.879460 11.609462 5.879460
1.261519 13.116692 4.372231
4.372231 10.005980 4.372231
4.372231 16.227404 4.372231
7.482942 13.116692 4.372231
4.372231 13.116692 7.482942
4.372231 13.116692 1.261519
15.981692 15.981692 7.237231
14.623921 14.623921 2.865001
15.981692 10.251691 1.507230
10.251691 15.981692 1.507230
14.378210 8.744461 0.000000
8.744461 14.378210 0.000000
8.744461 11.855173 0.000000
11.855173 8.744461 0.000000
8.744461 8.744461 3.110712
8.744461 8.744461 5.633749
11.609462 11.609462 2.865001
10.251691 10.251691 7.237231
11.609462 14.623921 5.879460
14.623921 11.609462 5.879460
10.005980 13.116692 4.372231
13.116692 10.005980 4.372231
13.116692 16.227404 4.372231
16.227404 13.116692 4.372231
13.116692 13.116692 7.482942
13.116692 13.116692 1.261519
24.726153 15.981692 7.237231
23.368382 14.623921 2.865001
24.726153 10.251691 1.507230
18.996152 15.981692 1.507230
23.122671 8.744461 0.000000
17.488922 14.378210 0.000000
17.488922 11.855173 0.000000
20.599634 8.744461 0.000000
17.488922 8.744461 3.110712
17.488922 8.744461 5.633749
20.353923 11.609462 2.865001
18.996152 10.251691 7.237231
20.353923 14.623921 5.879460
23.368382 11.609462 5.879460
18.750441 13.116692 4.372231
21.861153 10.005980 4.372231
21.861153 16.227404 4.372231
24.971865 13.116692 4.372231
21.861153 13.116692 7.482942
21.861153 13.116692 1.261519
7.237231 24.726153 7.237231
5.879460 23.368382 2.865001
7.237231 18.996152 1.507230
1.507230 24.726153 1.507230
5.633749 17.488922 0.000000
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2.865001 20.353923 2.865001
1.507230 18.996152 7.237231
2.865001 23.368382 5.879460
5.879460 20.353923 5.879460
1.261519 21.861153 4.372231
4.372231 18.750441 4.372231
4.372231 24.971865 4.372231
7.482942 21.861153 4.372231
4.372231 21.861153 7.482942
4.372231 21.861153 1.261519
15.981692 24.726153 7.237231
14.623921 23.368382 2.865001
15.981692 18.996152 1.507230
10.251691 24.726153 1.507230
14.378210 17.488922 0.000000
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8.744461 17.488922 3.110712
8.744461 17.488922 5.633749
11.609462 20.353923 2.865001
10.251691 18.996152 7.237231
11.609462 23.368382 5.879460
14.623921 20.353923 5.879460
10.005980 21.861153 4.372231
13.116692 18.750441 4.372231
13.116692 24.971865 4.372231
16.227404 21.861153 4.372231
13.116692 21.861153 7.482942
13.116692 21.861153 1.261519
24.726153 24.726153 7.237231
23.368382 23.368382 2.865001
24.726153 18.996152 1.507230
18.996152 24.726153 1.507230
23.122671 17.488922 0.000000
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17.488922 17.488922 3.110712
17.488922 17.488922 5.633749
20.353923 20.353923 2.865001
18.996152 18.996152 7.237231
20.353923 23.368382 5.879460
23.368382 20.353923 5.879460
18.750441 21.861153 4.372231
21.861153 18.750441 4.372231
21.861153 24.971865 4.372231
24.971865 21.861153 4.372231
21.861153 21.861153 7.482942
21.861153 21.861153 1.261519
7.237231 7.237231 15.981692
5.879460 5.879460 11.609462
7.237231 1.507230 10.251691
1.507230 7.237231 10.251691
5.633749 0.000000 8.744461
0.000000 5.633749 8.744461
0.000000 3.110712 8.744461
3.110712 0.000000 8.744461
0.000000 0.000000 11.855173
0.000000 0.000000 14.378210
2.865001 2.865001 11.609462
1.507230 1.507230 15.981692
2.865001 5.879460 14.623921
5.879460 2.865001 14.623921
1.261519 4.372231 13.116692
4.372231 1.261519 13.116692
4.372231 7.482942 13.116692
7.482942 4.372231 13.116692
4.372231 4.372231 16.227404
4.372231 4.372231 10.005980
15.981692 7.237231 15.981692
14.623921 5.879460 11.609462
15.981692 1.507230 10.251691
10.251691 7.237231 10.251691
14.378210 0.000000 8.744461
8.744461 5.633749 8.744461
8.744461 3.110712 8.744461
11.855173 0.000000 8.744461
8.744461 0.000000 11.855173
8.744461 0.000000 14.378210
11.609462 2.865001 11.609462
10.251691 1.507230 15.981692
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14.623921 2.865001 14.623921
10.005980 4.372231 13.116692
13.116692 1.261519 13.116692
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16.227404 4.372231 13.116692
13.116692 4.372231 16.227404
13.116692 4.372231 10.005980
24.726153 7.237231 15.981692
23.368382 5.879460 11.609462
24.726153 1.507230 10.251691
18.996152 7.237231 10.251691
23.122671 0.000000 8.744461
17.488922 5.633749 8.744461
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20.353923 2.865001 11.609462
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20.353923 5.879460 14.623921
23.368382 2.865001 14.623921
18.750441 4.372231 13.116692
21.861153 1.261519 13.116692
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24.971865 4.372231 13.116692
21.861153 4.372231 16.227404
21.861153 4.372231 10.005980
7.237231 15.981692 15.981692
5.879460 14.623921 11.609462
7.237231 10.251691 10.251691
1.507230 15.981692 10.251691
5.633749 8.744461 8.744461
0.000000 14.378210 8.744461
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2.865001 11.609462 11.609462
1.507230 10.251691 15.981692
2.865001 14.623921 14.623921
5.879460 11.609462 14.623921
1.261519 13.116692 13.116692
4.372231 10.005980 13.116692
4.372231 16.227404 13.116692
7.482942 13.116692 13.116692
4.372231 13.116692 16.227404
4.372231 13.116692 10.005980
15.981692 15.981692 15.981692
14.623921 14.623921 11.609462
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14.378210 8.744461 8.744461
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8.744461 11.855173 8.744461
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8.744461 8.744461 11.855173
8.744461 8.744461 14.378210
11.609462 11.609462 11.609462
10.251691 10.251691 15.981692
11.609462 14.623921 14.623921
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24.726153 15.981692 15.981692
23.368382 14.623921 11.609462
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18.996152 15.981692 10.251691
23.122671 8.744461 8.744461
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18.996152 10.251691 15.981692
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5.633749 17.488922 8.744461
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4.372231 18.750441 13.116692
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24.602425 22.164660 24.602425
23.492110 25.929876 20.230195
24.602425 21.557645 19.119880
19.119880 24.602425 21.557645
23.492110 23.492110 17.792430
22.164660 19.119880 19.119880
21.557645 24.602425 19.119880
25.929876 23.492110 20.230195
24.602425 19.119880 21.557645
24.602425 24.602425 22.164660
22.164660 24.602425 24.602425
19.119880 22.164660 19.119880
18.446329 18.446329 18.446329
18.446329 25.275977 25.275977
20.903746 20.903746 22.818559
25.275977 18.446329 25.275977
20.230195 17.792430 20.230195
19.119880 21.557645 24.602425
20.230195 25.929876 23.492110
23.492110 20.230195 25.929876
19.119880 19.119880 22.164660
17.792430 23.492110 23.492110
25.929876 20.230195 23.492110
21.557645 19.119880 24.602425
20.230195 23.492110 25.929876
20.230195 20.230195 17.792430
17.792430 20.230195 20.230195
23.492110 17.792430 23.492110
Trick with Formatting
If you want to reorder the species of a file and group them together, look at this example.
compress_species_line.py
from molecule_lib import *
lammps_data = read_lammps("data.tatb", "ABCMolecule-cartesian") # reading lammps data file from lammps/examples/reaxff
print("lammps_data top of POSCAR file")
lammps_data.head() # looking at top of POSCAR file
lammps_compressed = lammps_data.sort(["C","H","N","O"]) # resorting atom object into order by each species
print("lammps_data compressed species line top of POSCAR format")
lammps_compressed.head() # looking at top of POSCAR file
Terminal Output from compress_species_line.py
lammps_data top of POSCAR file
from lammps input deck
1.000000
13.624000 0.000000 0.000000
0.000000 17.114915 0.000000
0.000000 0.000000 15.182639
C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O C H N O
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
Cartesian
-1.548610 11.250310 5.492990
-1.077640 10.658600 4.237360
lammps_data compressed species line top of POSCAR format
from lammps input deck
1.000000
13.624000 0.000000 0.000000
0.000000 17.114915 0.000000
0.000000 0.000000 15.182639
C H N O
96 96 96 96
Cartesian
-1.548610 11.250310 5.492990
-1.077640 10.658600 4.237360
LAMMPS Functions
Click on the links to read API Reference of each LAMMPS function.