# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30897cf5-c477-42b3-8d3b-3dcc2c23c565/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 K2NaBP2 / C2/m (12) / materials id 567836](https://mdr.nims.go.jp/datasets/b8a26a5a-6d87-41bc-a079-fbf356725d51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 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>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 Na B P   1.0    12.4576611300000000    0.0000000000000000    0.0469489700000000     0.0000000000000000    4.9610789799999999    0.0000000000000000    -6.1058553599999996    0.0000000000000000   10.3208659100000002 K Na B P   8   4   4   8Direct   0.0171552700000000  0.0000000000000000  0.1778069900000000   0.8238589900000000  0.0000000000000000  0.4094585500000000   0.9828447300000001  0.0000000000000000  0.8221930100000000   0.1761410100000000  0.0000000000000000  0.5905414500000000   0.5171552699999999  0.5000000000000000  0.1778069900000000   0.3238589900000000  0.5000000000000000  0.4094585500000000   0.4828447300000000  0.5000000000000000  0.8221930100000000   0.6761410100000000  0.5000000000000000  0.5905414500000000   0.2020299700000000  0.5000000000000000  0.8670378500000000   0.7979700300000000  0.5000000000000000  0.1329621500000000   0.7020299700000000  0.0000000000000000  0.8670378500000000   0.2979700300000000  0.0000000000000000  0.1329621500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6651977800000000  0.0000000000000000  0.0900661600000000   0.0327343700000000  0.5000000000000000  0.3718172000000000   0.3348022200000000  0.0000000000000000  0.9099338400000000   0.9672656300000000  0.5000000000000000  0.6281828000000000   0.1651977800000000  0.5000000000000000  0.0900661600000000   0.5327343700000000  0.0000000000000000  0.3718172000000000   0.8348022200000000  0.5000000000000000  0.9099338400000000   0.4672656300000000  0.0000000000000000  0.6281828000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     4     2 0.000 0.000 0.000