# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19774624-5fd2-46bd-ac0b-19a1837be1fa/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 Na2CuP / Cmcm (63) / materials id 7639](https://mdr.nims.go.jp/datasets/84e0349e-a9c3-4f32-89eb-ff0778e4cf5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Na P Cu   1.0     8.6050451999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8503316999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1884382999999996 Na P Cu   8   4   4Direct   0.3262676400000000  0.3566808900000000  0.2500000000000000   0.6737323600000000  0.6433191100000000  0.7500000000000000   0.6737323600000000  0.3566808900000000  0.2500000000000000   0.3262676400000000  0.6433191100000000  0.7500000000000000   0.8262676400000000  0.8566808900000000  0.2500000000000000   0.1737323600000000  0.1433191100000000  0.7500000000000000   0.1737323600000000  0.8566808900000000  0.2500000000000000   0.8262676400000000  0.1433191100000000  0.7500000000000000   0.0000000000000000  0.7619499000000001  0.7500000000000000   0.0000000000000000  0.2380501000000000  0.2500000000000000   0.5000000000000000  0.2619499000000000  0.7500000000000000   0.5000000000000000  0.7380500999999999  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3     4 0.000 0.000 0.000