# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8a43c21-eeb4-45a8-be9c-f426091d10c4/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for LiTiAsO5 / Pnma (62) / materials id 6113](https://mdr.nims.go.jp/datasets/ead81d1b-a9dc-4a29-b292-0fe94484a13e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li O Ti As   1.0     7.4686412000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5937248999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4636869299999997 Li O Ti As   4  20   4   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6260729100000000  0.9542832000000000  0.2345797800000000   0.1260729100000000  0.5457168000000000  0.2654202200000000   0.8739270900000000  0.0457168000000000  0.7345797800000000   0.3739270900000000  0.4542832000000000  0.7654202200000000   0.3739270900000000  0.0457168000000000  0.7654202200000000   0.6260729100000000  0.5457168000000000  0.2345797800000000   0.1260729100000000  0.9542832000000000  0.2654202200000000   0.8739270900000000  0.4542832000000000  0.7345797800000000   0.1133589100000000  0.7500000000000000  0.6682825200000000   0.8866410900000000  0.2500000000000000  0.3317174800000000   0.3866410900000000  0.2500000000000000  0.1682825200000000   0.6133589100000000  0.7500000000000000  0.8317174800000000   0.8134809400000000  0.7500000000000000  0.4994076800000000   0.1865190600000000  0.2500000000000000  0.5005923200000000   0.6865190600000000  0.2500000000000000  0.9994076800000000   0.3134809400000000  0.7500000000000000  0.0005923200000000   0.0647400500000000  0.2500000000000000  0.9898704699999999   0.9352599500000001  0.7500000000000000  0.0101295300000000   0.4352599500000000  0.7500000000000000  0.4898704700000000   0.5647400499999999  0.2500000000000000  0.5101295300000002   0.3378810500000000  0.7500000000000000  0.7250825700000000   0.6621189500000000  0.2500000000000000  0.2749174300000000   0.1621189500000000  0.2500000000000000  0.2250825700000000   0.8378810500000000  0.7500000000000000  0.7749174300000000   0.3731402800000000  0.2500000000000000  0.6306000000000000   0.6268597200000000  0.7500000000000000  0.3694000000000000   0.1268597200000000  0.7500000000000000  0.1306000000000000   0.8731402800000000  0.2500000000000000  0.8694000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000