# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d692fe8-412a-4d50-8854-80d8f790998c/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 ZnP2 / P4_12_12 (92) / materials id 2782](https://mdr.nims.go.jp/datasets/44c820c6-ec91-42c4-96dc-370aa839ac32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell P Zn   1.0     5.0260254199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0260254199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3592672300000004 P Zn  16   8Direct   0.8199077900000000  0.3027216800000000  0.0587798200000000   0.1972783200000000  0.3199077900000000  0.3087798200000000   0.8027216800000000  0.6800922100000000  0.8087798200000000   0.3199077900000000  0.1972783200000000  0.6912201800000000   0.6800922100000000  0.8027216800000000  0.1912201800000000   0.1800922100000000  0.6972783200000000  0.5587798200000000   0.3027216800000000  0.8199077900000000  0.9412201800000000   0.6972783200000000  0.1800922100000000  0.4412201800000000   0.9933852500000000  0.9805150900000000  0.1259172000000000   0.5194849100000001  0.4933852500000000  0.3759172000000000   0.4805150900000000  0.5066147500000000  0.8759172000000000   0.4933852500000000  0.5194849100000001  0.6240828000000000   0.5066147500000000  0.4805150900000000  0.1240828000000000   0.0066147500000000  0.0194849100000000  0.6259172000000000   0.9805150900000000  0.9933852500000000  0.8740828000000000   0.0194849100000000  0.0066147500000000  0.3740828000000000   0.1539744100000000  0.6359522600000000  0.0505204900000000   0.8640477400000000  0.6539744100000000  0.3005204900000000   0.1359522600000000  0.3460255900000000  0.8005204900000000   0.6539744100000000  0.8640477400000000  0.6994795100000000   0.3460255900000000  0.1359522600000000  0.1994795100000000   0.8460255900000000  0.3640477400000000  0.5505204900000000   0.6359522600000000  0.1539744100000000  0.9494795100000000   0.3640477400000000  0.8460255900000000  0.4494795100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     4     4     1 0.000 0.000 0.000