# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f085e4c0-61e1-4255-ab78-afb4d1cff868/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 K2Sr(PO3)4 / I-4 (82) / materials id 558990](https://mdr.nims.go.jp/datasets/f8b59410-719d-41c7-86d4-c06e521e33d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   2</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</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 Sr P O   1.0     7.4738630500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4738630500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1821582199999998 K Sr P O   4   2   8  24Direct   0.0000000000000000  0.5000000000000000  0.0741836500000000   0.0000000000000000  0.5000000000000000  0.4258163500000000   0.5000000000000000  0.0000000000000000  0.5741836499999999   0.5000000000000000  0.0000000000000000  0.9258163500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8397906400000000  0.2819254100000000  0.7824697100000000   0.2819254100000000  0.1602093600000000  0.2175302900000000   0.2180745900000000  0.3397906400000000  0.7175302900000000   0.6602093600000001  0.2180745900000000  0.2824697100000000   0.3397906400000000  0.7819254099999999  0.2824697100000000   0.7819254099999999  0.6602093600000001  0.7175302900000000   0.7180745900000001  0.8397906400000000  0.2175302900000000   0.1602093600000000  0.7180745900000001  0.7824697100000000   0.1949471100000000  0.5512956600000001  0.6836922200000000   0.8050528900000000  0.4487043400000000  0.6836922200000000   0.4487043400000000  0.1949471100000000  0.3163077800000000   0.3845771100000000  0.3073147300000000  0.7946690100000000   0.1154228900000000  0.1926852700000000  0.2946690100000000   0.7483416400000000  0.3114739000000000  0.9116402400000000   0.7516583600000000  0.1885261000000000  0.4116402400000000   0.8114739000000000  0.7516583600000000  0.5883597600000000   0.8073147300000000  0.1154228900000000  0.7053309900000000   0.6885261000000000  0.7483416400000000  0.0883597600000000   0.5512956600000001  0.8050528900000000  0.3163077800000000   0.6926852700000000  0.3845771100000000  0.2053309900000000   0.6949471100000000  0.0512956600000000  0.1836922200000000   0.3050528900000000  0.9487043400000000  0.1836922200000000   0.9487043400000000  0.6949471100000000  0.8163077800000000   0.8845771099999999  0.8073147300000000  0.2946690100000000   0.6154228900000001  0.6926852700000000  0.7946690100000000   0.2483416400000000  0.8114739000000000  0.4116402400000000   0.2516583600000000  0.6885261000000000  0.9116402400000000   0.3114739000000000  0.2516583600000000  0.0883597600000000   0.3073147300000000  0.6154228900000001  0.2053309900000000   0.1885261000000000  0.2483416400000000  0.5883597600000000   0.0512956600000000  0.3050528900000000  0.8163077800000000   0.1926852700000000  0.8845771099999999  0.7053309900000000vasp-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