# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ddad87cf-2814-488c-bd20-610bc0806282/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 KSb(PO4)2 / R-3 (148) / materials id 554155](https://mdr.nims.go.jp/datasets/26df873f-da3e-4af5-a308-013510ace866)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sb P O   1.0     4.7912540100000003    0.0000001300000000    0.0000000000000000    -2.3956271299999998    4.1493476300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.7509932200000016 K Sb P O   3   3   6  24Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.0683529900000000   0.0000000000000000  0.0000000000000000  0.2649803400000000   0.3333333300000000  0.6666666700000000  0.4016863300000000   0.6666666700000000  0.3333333300000000  0.5983136700000000   0.0000000000000000  0.0000000000000000  0.7350196600000001   0.3333333300000000  0.6666666700000000  0.9316470100000001   0.6666666700000000  0.3333333300000000  0.1261005300000000   0.3502485900000000  0.0420032500000000  0.0457679700000000   0.0000000000000000  0.0000000000000000  0.2072328000000000   0.9579967500000000  0.3082453200000000  0.0457679700000000   0.7086699200000000  0.0250880100000000  0.2875653600000000   0.6917546800000001  0.6497514099999999  0.0457679700000000   0.9749119900000000  0.6835819300000000  0.2875653600000000   0.3164180700000000  0.2913300800000000  0.2875653600000000   0.3333333300000000  0.6666666700000000  0.4594338600000000   0.0169152600000000  0.3753365900000000  0.3791013100000000   0.6666666700000000  0.3333333300000000  0.5405661399999999   0.6246634099999999  0.6415786500000000  0.3791013100000000   0.3753365900000000  0.3584213500000000  0.6208986900000000   0.3584213500000000  0.9830847400000000  0.3791013100000000   0.6415786500000000  0.0169152600000000  0.6208986900000000   0.9830847400000000  0.6246634099999999  0.6208986900000000   0.0000000000000000  0.0000000000000000  0.7927672000000000   0.6835819300000000  0.7086699200000000  0.7124346400000000   0.3333333300000000  0.6666666700000000  0.8738994700000000   0.2913300800000000  0.9749119900000000  0.7124346400000000   0.0420032500000000  0.6917546800000001  0.9542320300000000   0.0250880100000000  0.3164180700000000  0.7124346400000000   0.3082453200000000  0.3502485900000000  0.9542320300000000   0.6497514099999999  0.9579967500000000  0.9542320300000000vasp-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     5     5     1 0.000 0.000 0.000