# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7fd70391-a988-4ad1-8225-a399c48e5a04/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 LiAsH6(OF2)3 / P6_3mc (186) / materials id 556562](https://mdr.nims.go.jp/datasets/a3e20594-00a6-493b-aeae-fb59c2ef8ea4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 As H O F   1.0     8.3286026199999998    0.0000000000000000    0.0000000000000000    -4.1643013000000000    7.2127814399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4241607299999997 Li As H O F   2   2  12   6  12Direct   0.0000000000000000  0.0000000000000000  0.1844243900000000   0.0000000000000000  0.0000000000000000  0.6844243900000000   0.3333333300000000  0.6666666700000000  0.5918045700000000   0.6666666700000000  0.3333333300000000  0.0918045700000000   0.9418355899999999  0.6966747600000001  0.4234116900000000   0.3033252400000000  0.0581644100000000  0.4234116900000000   0.3033252400000000  0.2451608300000000  0.4234116900000000   0.0581644100000000  0.3033252400000000  0.9234116900000000   0.7548391700000000  0.0581644100000000  0.4234116900000000   0.6966747600000001  0.9418355899999999  0.9234116900000000   0.7548391700000000  0.6966747600000001  0.4234116900000000   0.2451608300000000  0.3033252400000000  0.9234116900000000   0.2451608300000000  0.9418355899999999  0.9234116900000000   0.6966747600000001  0.7548391700000000  0.9234116900000000   0.0581644100000000  0.7548391700000000  0.9234116900000000   0.9418355899999999  0.2451608300000000  0.4234116900000000   0.7786100400000000  0.8893050100000000  0.9354124900000000   0.1106949900000000  0.8893050100000000  0.9354124900000000   0.2213899600000000  0.1106949900000000  0.4354124900000000   0.8893050100000000  0.1106949900000000  0.4354124900000000   0.8893050100000000  0.7786100400000000  0.4354124900000000   0.1106949900000000  0.2213899600000000  0.9354124900000000   0.4328012500000000  0.8656025000000001  0.7806132200000000   0.7664261200000000  0.2335738800000000  0.9081413000000000   0.5671987500000000  0.4328012500000000  0.2806132200000000   0.5671987500000000  0.1343975000000000  0.2806132200000000   0.2335738800000000  0.4671478100000000  0.4081413000000000   0.4671478100000000  0.2335738800000000  0.9081413000000000   0.7664261200000000  0.5328521899999998  0.9081413000000000   0.5328521899999998  0.7664261200000000  0.4081413000000000   0.4328012500000000  0.5671987500000000  0.7806132200000000   0.8656025000000001  0.4328012500000000  0.2806132200000000   0.1343975000000000  0.5671987500000000  0.7806132200000000   0.2335738800000000  0.7664261200000000  0.4081413000000000vasp-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     4 0.000 0.000 0.000