# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0758ed19-f61b-4a5b-8543-b3e51964b45d/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 KMgCl3 / Pnma (62) / materials id 27865](https://mdr.nims.go.jp/datasets/5cb938a3-e95f-4b9b-973a-fa069910743b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Mg Cl   1.0     6.9873529000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8672662599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9146704300000001 K Mg Cl   4   4  12Direct   0.0419465800000000  0.2500000000000000  0.9900687100000000   0.4580534200000000  0.7500000000000000  0.4900687100000000   0.5419465800000001  0.2500000000000000  0.5099312899999999   0.9580534200000000  0.7500000000000000  0.0099312900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4949076200000000  0.2500000000000000  0.0569697800000000   0.0050923800000000  0.7500000000000000  0.5569697800000000   0.9949076200000000  0.2500000000000000  0.4430302200000000   0.5050923800000000  0.7500000000000000  0.9430302200000000   0.2877690800000000  0.0290909300000000  0.7117292700000000   0.2122309200000000  0.9709090700000000  0.2117292700000000   0.7877690800000000  0.4709090700000000  0.7882707300000000   0.7122309200000000  0.5290909300000000  0.2882707300000000   0.7122309200000000  0.9709090700000000  0.2882707300000000   0.7877690800000000  0.0290909300000000  0.7882707300000000   0.2122309200000000  0.5290909300000000  0.2117292700000000   0.2877690800000000  0.4709090700000000  0.7117292700000000vasp-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     3     2     3 0.000 0.000 0.000