# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e341d1da-2f02-4fd8-8a87-bf490ec65b1a/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 K3La(PS4)2 / P2_1/c (14) / materials id 16209](https://mdr.nims.go.jp/datasets/0a0de1df-ee97-4258-84c5-29f3e8432d24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 P S K La   1.0     9.0528948499999995    0.0000000000000000    0.0387451700000000     0.0000000000000000   17.0961374200000016    0.0000000000000000    -0.0576209800000000    0.0000000000000000    9.4877254200000003 P S K La   8  32  12   4Direct   0.0050291600000000  0.6043350400000000  0.2571629800000000   0.9949708400000000  0.1043350400000000  0.2428370200000000   0.9949708400000000  0.3956649600000000  0.7428370200000001   0.0050291600000000  0.8956649600000000  0.7571629800000000   0.4751317000000000  0.4004386000000000  0.2776830600000000   0.5248683000000001  0.9004386000000000  0.2223169400000000   0.5248683000000001  0.5995614000000000  0.7223169400000000   0.4751317000000000  0.0995614000000000  0.7776830600000000   0.6683703900000000  0.6568731700000000  0.5921745100000000   0.3316296100000000  0.1568731700000000  0.9078254900000000   0.3316296100000000  0.3431268300000000  0.4078254900000000   0.6683703900000000  0.8431268300000000  0.0921745100000000   0.4327099700000000  0.3744771200000000  0.0746647800000000   0.5672900300000000  0.8744771200000000  0.4253352200000000   0.5672900300000000  0.6255228800000000  0.9253352200000000   0.4327099700000000  0.1255228800000000  0.5746647800000000   0.0368197000000000  0.8726246900000000  0.9684558400000000   0.9631803000000000  0.3726246900000000  0.5315441599999999   0.9631803000000000  0.1273753100000000  0.0315441600000000   0.0368197000000000  0.6273753100000000  0.4684558400000000   0.9525519000000000  0.9856185400000000  0.2493025400000000   0.0474481000000000  0.4856185400000000  0.2506974600000000   0.0474481000000000  0.0143814600000000  0.7506974600000000   0.9525519000000000  0.5143814600000001  0.7493025400000000   0.4635997800000000  0.9804079900000000  0.8177598300000000   0.5364002200000000  0.4804079900000000  0.6822401700000000   0.5364002200000000  0.0195920100000000  0.1822401700000000   0.4635997800000000  0.5195920100000000  0.3177598300000000   0.6869586500000000  0.1319015000000000  0.8274561900000000   0.3130413500000000  0.6319015000000000  0.6725438100000001   0.3130413500000000  0.8680985000000000  0.1725438100000000   0.6869586500000000  0.3680985000000000  0.3274561900000000   0.7846437600000000  0.8818012200000001  0.7220928799999999   0.2153562400000000  0.3818012200000000  0.7779071200000001   0.2153562400000000  0.1181987800000000  0.2779071200000000   0.7846437600000000  0.6181987799999999  0.2220928800000000   0.1265336300000000  0.8245325000000000  0.6353348999999999   0.8734663700000000  0.3245325000000000  0.8646651000000000   0.8734663700000000  0.1754675000000000  0.3646651000000000   0.1265336300000000  0.6754675000000000  0.1353349000000000   0.7327405200000000  0.4708256000000000  0.0146320100000000   0.2672594800000000  0.9708256000000000  0.4853679900000000   0.2672594800000000  0.5291744000000000  0.9853679900000000   0.7327405200000000  0.0291744000000000  0.5146320099999999   0.6116566500000000  0.2116299200000000  0.1300973800000000   0.3883433500000000  0.7116299200000000  0.3699026200000000   0.3883433500000000  0.7883700800000000  0.8699026200000000   0.6116566500000000  0.2883700800000000  0.6300973800000000   0.8800689900000001  0.7052633200000000  0.8752062800000000   0.1199310100000000  0.2052633200000000  0.6247937200000000   0.1199310100000000  0.2947366800000000  0.1247937200000000   0.8800689900000001  0.7947366800000000  0.3752062800000000   0.7738238100000000  0.5124267400000000  0.4698114400000000   0.2261761900000000  0.0124267400000000  0.0301885600000000   0.2261761900000000  0.4875732600000000  0.5301885600000000   0.7738238100000000  0.9875732600000000  0.9698114400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     1     2 0.000 0.000 0.000