# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3232c1dc-ca1a-463d-8dcb-c29a73c1980a/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 K3PSe4 / Pnma (62) / materials id 31313](https://mdr.nims.go.jp/datasets/5163a08f-77f9-4958-9465-0599caa40f85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P K Se   1.0     9.2843463699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8514681399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7070172899999996 P K Se   4  12  16Direct   0.7722563099999999  0.7500000000000000  0.5240525700000001   0.2277436900000000  0.2500000000000000  0.4759474300000000   0.7277436900000001  0.2500000000000000  0.0240525700000000   0.2722563100000000  0.7500000000000000  0.9759474299999999   0.9385996400000000  0.0442462000000000  0.3059511900000000   0.5614003599999999  0.5442462000000000  0.8059511900000000   0.4385996400000000  0.0442462000000000  0.1940488100000000   0.0614003600000000  0.9557538000000000  0.6940488100000000   0.9385996400000000  0.4557538000000000  0.3059511900000000   0.0614003600000000  0.5442462000000000  0.6940488100000000   0.5614003599999999  0.9557538000000000  0.8059511900000000   0.4385996400000000  0.4557538000000000  0.1940488100000000   0.3531107700000000  0.7500000000000000  0.4171428000000000   0.8531107700000000  0.7500000000000000  0.0828572000000000   0.1468892300000000  0.2500000000000000  0.9171428000000000   0.6468892300000000  0.2500000000000000  0.5828572000000001   0.8151321900000000  0.7500000000000000  0.7481442700000001   0.3151321900000000  0.7500000000000000  0.7518557299999999   0.6848678100000001  0.2500000000000000  0.2481442700000000   0.1848678100000000  0.2500000000000000  0.2518557300000000   0.9816523800000000  0.7500000000000000  0.4108413200000000   0.4816523800000000  0.7500000000000000  0.0891586800000000   0.5183476200000000  0.2500000000000000  0.9108413200000000   0.0183476200000000  0.2500000000000000  0.5891586799999999   0.3506144900000000  0.0808234300000000  0.5293500300000000   0.8506144900000000  0.4191765700000000  0.9706499700000000   0.1493855100000000  0.9191765700000000  0.0293500300000000   0.6493855100000000  0.5808234299999999  0.4706499700000000   0.6493855100000000  0.9191765700000000  0.4706499700000000   0.1493855100000000  0.5808234299999999  0.0293500300000000   0.8506144900000000  0.0808234300000000  0.9706499700000000   0.3506144900000000  0.4191765700000000  0.5293500300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2 0.000 0.000 0.000