# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/38674ad3-6281-456a-acd0-f686a5cf63ba/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 K2Na(H2N)3 / P4_2/m (84) / materials id 866641](https://mdr.nims.go.jp/datasets/19f6d1dc-e0ae-40a6-9436-091484aef316)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Na H N   1.0     6.9868917000000001    0.0000000300000000    0.0000000000000000    -0.0000000300000000    6.9868917000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3426840700000007 K Na H N   8   4  24  12Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.1504598600000000   0.0000000000000000  0.5000000000000000  0.6504598600000000   0.5000000000000000  0.0000000000000000  0.8495401400000000   0.0000000000000000  0.5000000000000000  0.3495401400000000   0.8637361700000000  0.8286502700000000  0.0000000000000000   0.1362638300000000  0.1713497300000000  0.0000000000000000   0.1713497300000000  0.8637361700000000  0.5000000000000000   0.8286502700000000  0.1362638300000000  0.5000000000000000   0.6638049900000000  0.6515012900000000  0.2202712000000000   0.3361950100000000  0.3484987100000000  0.2202712000000000   0.3484987100000000  0.6638049900000000  0.7202712000000000   0.6515012900000000  0.3361950100000000  0.7202712000000000   0.3361950100000000  0.3484987100000000  0.7797288000000000   0.6638049900000000  0.6515012900000000  0.7797288000000000   0.6515012900000000  0.3361950100000000  0.2797288000000000   0.3484987100000000  0.6638049900000000  0.2797288000000000   0.8321258300000001  0.5562944900000000  0.1487836600000000   0.1678741700000000  0.4437055100000000  0.1487836600000000   0.4437055100000000  0.8321258300000001  0.6487836600000000   0.5562944900000000  0.1678741700000000  0.6487836600000000   0.1678741700000000  0.4437055100000000  0.8512163400000000   0.8321258300000001  0.5562944900000000  0.8512163400000000   0.5562944900000000  0.1678741700000000  0.3512163400000000   0.4437055100000000  0.8321258300000001  0.3512163400000000   0.2067262800000000  0.7481512600000000  0.0655261500000000   0.7932737200000000  0.2518487400000000  0.0655261500000000   0.2518487400000000  0.2067262800000000  0.5655261499999999   0.7481512600000000  0.7932737200000000  0.5655261499999999   0.7932737200000000  0.2518487400000000  0.9344738500000001   0.2067262800000000  0.7481512600000000  0.9344738500000001   0.7481512600000000  0.7932737200000000  0.4344738500000000   0.2518487400000000  0.2067262800000000  0.4344738500000000   0.2247693800000000  0.8388036200000000  0.0000000000000000   0.7752306200000000  0.1611963800000000  0.0000000000000000   0.1611963800000000  0.2247693800000000  0.5000000000000000   0.8388036200000000  0.7752306200000000  0.5000000000000000   0.7688309200000000  0.6871803700000000  0.1648154900000000   0.2311690800000000  0.3128196300000000  0.1648154900000000   0.3128196300000000  0.7688309200000000  0.6648154900000001   0.6871803700000000  0.2311690800000000  0.6648154900000001   0.2311690800000000  0.3128196300000000  0.8351845099999999   0.7688309200000000  0.6871803700000000  0.8351845099999999   0.6871803700000000  0.2311690800000000  0.3351845100000000   0.3128196300000000  0.7688309200000000  0.3351845100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000