File: POSCAR-unitcell

package info (click to toggle)
phonopy 2.44.0-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 29,136 kB
  • sloc: python: 42,934; xml: 12,080; ansic: 3,227; cpp: 525; sh: 213; makefile: 20
file content (19 lines) | stat: -rw-r--r-- 977 bytes parent folder | download | duplicates (3) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
 
 Ti O
   1.0
     3.8263245523456582    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.8263245523456582    0.0000000000000000
     0.0000000000000000    0.0000000000000000    9.6579494440577296
   4   8
Direct
   0.5000000000000000  0.7500000000000000  0.8750000000000000
   0.5000000000000000  0.2500000000000000  0.1250000000000000
   0.0000000000000000  0.2500000000000000  0.3750000000000000
   0.0000000000000000  0.7500000000000000  0.6250000000000000
   0.0000000000000000  0.2500000000000000  0.1676062853091494
   0.0000000000000000  0.7500000000000000  0.8323937146908578
   0.5000000000000000  0.2500000000000000  0.9176062853091422
   0.5000000000000000  0.7500000000000000  0.0823937146908506
   0.5000000000000000  0.7500000000000000  0.6676062853091422
   0.5000000000000000  0.2500000000000000  0.3323937146908506
   0.0000000000000000  0.7500000000000000  0.4176062853091494
   0.0000000000000000  0.2500000000000000  0.5823937146908578