# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd7d533e-27e7-4d05-9a9e-c38538f28423/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 K3In2As3 / Cmce (64) / materials id 583615](https://mdr.nims.go.jp/datasets/a98188f2-6435-4384-a704-18ba30f60265)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</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 = 375.246300     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 K In As   1.0    19.7456936200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7703203099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8161577799999993 K In As  24  16  24Direct   0.1575958600000000  0.7708165400000000  0.6754974499999999   0.1575958600000000  0.7291834600000000  0.1754974500000000   0.1575958600000000  0.2291834600000000  0.3245025500000000   0.1575958600000000  0.2708165400000000  0.8245025500000001   0.0000000000000000  0.6514618300000000  0.8612980299999999   0.3424041400000000  0.7708165400000000  0.8245025500000001   0.0000000000000000  0.3485381700000000  0.1387019700000000   0.3424041400000000  0.2708165400000000  0.6754974499999999   0.0000000000000000  0.1514618300000000  0.6387019700000001   0.3424041400000000  0.2291834600000000  0.1754974500000000   0.0000000000000000  0.8485381700000000  0.3612980300000000   0.3424041400000000  0.7291834600000000  0.3245025500000000   0.6575958600000000  0.2708165400000000  0.6754974499999999   0.6575958600000000  0.2291834600000000  0.1754974500000000   0.6575958600000000  0.7291834600000000  0.3245025500000000   0.6575958600000000  0.7708165400000000  0.8245025500000001   0.5000000000000000  0.1514618300000000  0.8612980299999999   0.8424041400000000  0.2708165400000000  0.8245025500000001   0.5000000000000000  0.8485381700000000  0.1387019700000000   0.8424041400000000  0.7708165400000000  0.6754974499999999   0.5000000000000000  0.6514618300000000  0.6387019700000001   0.8424041400000000  0.7291834600000000  0.1754974500000000   0.5000000000000000  0.3485381700000000  0.3612980300000000   0.8424041400000000  0.2291834600000000  0.3245025500000000   0.2607248500000000  0.5000000000000000  0.5000000000000000   0.2392751500000000  0.5000000000000000  0.0000000000000000   0.2607248500000000  0.0000000000000000  0.0000000000000000   0.0833865500000000  0.0000000000000000  0.0000000000000000   0.2392751500000000  0.0000000000000000  0.5000000000000000   0.4166134500000000  0.5000000000000000  0.0000000000000000   0.0833865500000000  0.5000000000000000  0.5000000000000000   0.4166134500000000  0.0000000000000000  0.5000000000000000   0.7607248500000000  0.0000000000000000  0.5000000000000000   0.7392751500000000  0.0000000000000000  0.0000000000000000   0.7607248500000000  0.5000000000000000  0.0000000000000000   0.5833865499999999  0.5000000000000000  0.0000000000000000   0.7392751500000000  0.5000000000000000  0.5000000000000000   0.9166134500000001  0.0000000000000000  0.0000000000000000   0.5833865499999999  0.0000000000000000  0.5000000000000000   0.9166134500000001  0.5000000000000000  0.5000000000000000   0.1738295400000000  0.2259340300000000  0.0981638000000000   0.0000000000000000  0.6613782400000000  0.6195586100000000   0.3261704600000000  0.7259340300000000  0.0981638000000000   0.1738295400000000  0.7740659700000000  0.9018362000000000   0.3261704600000000  0.2740659700000000  0.9018362000000000   0.3261704600000000  0.7740659700000000  0.5981638000000000   0.1738295400000000  0.7259340300000000  0.4018362000000000   0.0000000000000000  0.1613782400000000  0.8804413900000000   0.1738295400000000  0.2740659700000000  0.5981638000000000   0.0000000000000000  0.8386217600000000  0.1195586100000000   0.0000000000000000  0.3386217600000000  0.3804413900000000   0.3261704600000000  0.2259340300000000  0.4018362000000000   0.6738295400000001  0.7259340300000000  0.0981638000000000   0.5000000000000000  0.1613782400000000  0.6195586100000000   0.8261704599999999  0.2259340300000000  0.0981638000000000   0.6738295400000001  0.2740659700000000  0.9018362000000000   0.8261704599999999  0.7740659700000000  0.9018362000000000   0.8261704599999999  0.2740659700000000  0.5981638000000000   0.6738295400000001  0.2259340300000000  0.4018362000000000   0.5000000000000000  0.6613782400000000  0.8804413900000000   0.6738295400000001  0.7740659700000000  0.5981638000000000   0.5000000000000000  0.3386217600000000  0.1195586100000000   0.5000000000000000  0.8386217600000000  0.3804413900000000   0.8261704599999999  0.7259340300000000  0.4018362000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3     1 0.000 0.000 0.000