# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1af4e51-6888-4edc-8dcf-d750519ce61d/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 K2Mg2(SO4)3 / P2_13 (198) / materials id 6299](https://mdr.nims.go.jp/datasets/0a94c5cd-562f-40aa-a36a-8d5475c7d9a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 O Mg S K   1.0     9.9537722399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9537722399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9537722399999993 O Mg S K  48   8  12   8Direct   0.5002169700000000  0.5894342200000000  0.8485934600000000   0.0002169700000000  0.9105657800000000  0.1514065400000000   0.4997830300000000  0.0894342200000000  0.6514065400000000   0.9105657800000000  0.1514065400000000  0.0002169700000000   0.6514065400000000  0.4997830300000000  0.0894342200000000   0.1514065400000000  0.0002169700000000  0.9105657800000000   0.5894342200000000  0.8485934600000000  0.5002169700000000   0.8485934600000000  0.5002169700000000  0.5894342200000000   0.0894342200000000  0.6514065400000000  0.4997830300000000   0.4105657800000000  0.3485934600000000  0.9997830300000000   0.3485934600000000  0.9997830300000000  0.4105657800000000   0.9997830300000000  0.4105657800000000  0.3485934600000000   0.4758123600000000  0.9446654200000000  0.2085782500000000   0.9758123600000000  0.5553345800000000  0.7914217500000000   0.5241876400000001  0.4446654200000000  0.2914217500000000   0.5553345800000000  0.7914217500000000  0.9758123600000000   0.2914217500000000  0.5241876400000001  0.4446654200000000   0.7914217500000000  0.9758123600000000  0.5553345800000000   0.5796341899999999  0.6753631000000000  0.2432485700000000   0.9446654200000000  0.2085782500000000  0.4758123600000000   0.4446654200000000  0.2914217500000000  0.5241876400000001   0.0553345800000000  0.7085782500000000  0.0241876400000000   0.7085782500000000  0.0241876400000000  0.0553345800000000   0.0241876400000000  0.0553345800000000  0.7085782500000000   0.3246369000000000  0.7432485700000000  0.9203658100000001   0.8246369000000000  0.7567514300000000  0.0796341900000000   0.6753631000000000  0.2432485700000000  0.5796341899999999   0.7567514300000000  0.0796341900000000  0.8246369000000000   0.0136283200000000  0.1930076800000000  0.2472258800000000   0.2472258800000000  0.0136283200000000  0.1930076800000000   0.1930076800000000  0.2472258800000000  0.0136283200000000   0.3069923200000000  0.7527741200000000  0.5136283200000000   0.7472258800000000  0.4863716800000000  0.8069923200000000   0.8069923200000000  0.7472258800000000  0.4863716800000000   0.2527741200000000  0.9863716800000000  0.6930076800000000   0.7527741200000000  0.5136283200000000  0.3069923200000000   0.6930076800000000  0.2527741200000000  0.9863716800000000   0.5136283200000000  0.3069923200000000  0.7527741200000000   0.9863716800000000  0.6930076800000000  0.2527741200000000   0.4863716800000000  0.8069923200000000  0.7472258800000000   0.1753631000000000  0.2567514300000000  0.4203658100000000   0.4203658100000000  0.1753631000000000  0.2567514300000000   0.2567514300000000  0.4203658100000000  0.1753631000000000   0.2432485700000000  0.5796341899999999  0.6753631000000000   0.9203658100000001  0.3246369000000000  0.7432485700000000   0.7432485700000000  0.9203658100000001  0.3246369000000000   0.0796341900000000  0.8246369000000000  0.7567514300000000   0.2085782500000000  0.4758123600000000  0.9446654200000000   0.1512385700000000  0.6512385700000001  0.8487614300000000   0.0853609200000000  0.0853609200000000  0.0853609200000000   0.4146390800000000  0.9146390799999999  0.5853609200000001   0.5853609200000001  0.4146390800000000  0.9146390799999999   0.9146390799999999  0.5853609200000001  0.4146390800000000   0.3487614300000000  0.3487614300000000  0.3487614300000000   0.8487614300000000  0.1512385700000000  0.6512385700000001   0.6512385700000001  0.8487614300000000  0.1512385700000000   0.4658088800000000  0.7310317100000000  0.8736653500000000   0.2689682900000000  0.3736653500000000  0.0341911200000000   0.3736653500000000  0.0341911200000000  0.2689682900000000   0.0341911200000000  0.2689682900000000  0.3736653500000000   0.8736653500000000  0.4658088800000000  0.7310317100000000   0.7310317100000000  0.8736653500000000  0.4658088800000000   0.2310317100000000  0.6263346500000000  0.5341911200000000   0.1263346500000000  0.9658088800000000  0.7689682900000000   0.6263346500000000  0.5341911200000000  0.2310317100000000   0.7689682900000000  0.1263346500000000  0.9658088800000000   0.9658088800000000  0.7689682900000000  0.1263346500000000   0.5341911200000000  0.2310317100000000  0.6263346500000000   0.2012073600000000  0.2987926400000000  0.7012073599999999   0.2987926400000000  0.7012073599999999  0.2012073600000000   0.7012073599999999  0.2012073600000000  0.2987926400000000   0.7987926400000001  0.7987926400000001  0.7987926400000001   0.4330601300000000  0.0669398700000000  0.9330601300000000   0.0669398700000000  0.9330601300000000  0.4330601300000000   0.9330601300000000  0.4330601300000000  0.0669398700000000   0.5669398700000000  0.5669398700000000  0.5669398700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     2 0.000 0.000 0.000