# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49f481f4-4a9a-468d-bcd9-2a8b34d6bc07/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 KP(HO2)2 / Fdd2 (43) / materials id 23959](https://mdr.nims.go.jp/datasets/2a2ba33b-8261-4dd2-a5a6-69c221cfa055)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</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 = 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 H O P K   1.0    10.5824940999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5385122800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9665855600000004 H O P K  16  32   8   8Direct   0.9532670100000000  0.1915619900000000  0.8802464100000000   0.5467329900000000  0.8084380100000000  0.3802464100000000   0.2967329900000000  0.9415619900000000  0.6302464100000000   0.2032670100000000  0.0584380100000000  0.1302464100000000   0.9532670100000000  0.6915619900000001  0.3802464100000000   0.5467329900000000  0.3084380100000000  0.8802464100000000   0.2967329900000000  0.4415619900000000  0.1302464100000000   0.2032670100000000  0.5584380099999999  0.6302464100000000   0.4532670100000000  0.1915619900000000  0.3802464100000000   0.0467329900000000  0.8084380100000000  0.8802464100000000   0.7967329900000000  0.9415619900000000  0.1302464100000000   0.7032670100000000  0.0584380100000000  0.6302464100000000   0.4532670100000000  0.6915619900000001  0.8802464100000000   0.0467329900000000  0.3084380100000000  0.3802464100000000   0.7967329900000000  0.4415619900000000  0.6302464100000000   0.7032670100000000  0.5584380099999999  0.1302464100000000   0.6173988300000000  0.9701937000000000  0.6321727400000000   0.3826011700000000  0.0298063000000000  0.6321727400000000   0.6326011700000000  0.2201937000000000  0.8821727400000000   0.3673988300000000  0.7798063000000000  0.8821727400000000   0.4703555600000000  0.8830784000000000  0.3782162400000000   0.0296444400000000  0.1169216000000000  0.8782162400000000   0.2796444400000000  0.1330784000000000  0.1282162400000000   0.2203555600000000  0.8669216000000000  0.6282162400000000   0.6173988300000000  0.4701937000000000  0.1321727400000000   0.3826011700000000  0.5298063000000000  0.1321727400000000   0.6326011700000000  0.7201937000000000  0.3821727400000000   0.3673988300000000  0.2798063000000000  0.3821727400000000   0.4703555600000000  0.3830784000000000  0.8782162400000000   0.0296444400000000  0.6169216000000000  0.3782162400000000   0.2796444400000000  0.6330784000000000  0.6282162400000000   0.2203555600000000  0.3669216000000000  0.1282162400000000   0.1173988300000000  0.9701937000000000  0.1321727400000000   0.8826011700000000  0.0298063000000000  0.1321727400000000   0.1326011700000000  0.2201937000000000  0.3821727400000000   0.8673988300000000  0.7798063000000000  0.3821727400000000   0.9703555600000000  0.8830784000000000  0.8782162400000000   0.5296444400000000  0.1169216000000000  0.3782162400000000   0.7796444400000000  0.1330784000000000  0.6282162400000000   0.7203555600000000  0.8669216000000000  0.1282162400000000   0.1173988300000000  0.4701937000000000  0.6321727400000000   0.8826011700000000  0.5298063000000000  0.6321727400000000   0.1326011700000000  0.7201937000000000  0.8821727400000000   0.8673988300000000  0.2798063000000000  0.8821727400000000   0.9703555600000000  0.3830784000000000  0.3782162400000000   0.5296444400000000  0.6169216000000000  0.8782162400000000   0.7796444400000000  0.6330784000000000  0.1282162400000000   0.7203555600000000  0.3669216000000000  0.6282162400000000   0.2500000000000000  0.2500000000000000  0.2598590400000000   0.5000000000000000  0.0000000000000000  0.5098590400000000   0.2500000000000000  0.7500000000000000  0.7598590400000000   0.5000000000000000  0.5000000000000000  0.0098590400000000   0.7500000000000000  0.2500000000000000  0.7598590400000000   0.0000000000000000  0.0000000000000000  0.0098590400000000   0.7500000000000000  0.7500000000000000  0.2598590400000000   0.0000000000000000  0.5000000000000000  0.5098590400000000   0.2500000000000000  0.2500000000000000  0.7519701700000000   0.5000000000000000  0.0000000000000000  0.0019701700000000   0.2500000000000000  0.7500000000000000  0.2519701700000000   0.5000000000000000  0.5000000000000000  0.5019701700000000   0.7500000000000000  0.2500000000000000  0.2519701700000000   0.0000000000000000  0.0000000000000000  0.5019701700000000   0.7500000000000000  0.7500000000000000  0.7519701700000000   0.0000000000000000  0.5000000000000000  0.0019701700000000vasp-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     2     2     3 0.000 0.000 0.000