# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79156cce-5d85-47a6-bc7c-cea47ffea1a4/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 CdP2 / Pna2_1 (33) / materials id 402](https://mdr.nims.go.jp/datasets/36a398ce-e036-4eda-9c3e-8648618cfc1d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Cd   1.0     9.8625316299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3846667899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1488377400000003 P Cd   8   4Direct   0.5064971700000001  0.2287869000000000  0.5975484700000000   0.4935028300000000  0.7712131000000000  0.0975484700000000   0.0064971700000000  0.2712131000000000  0.5975484700000000   0.9935028299999999  0.7287869000000000  0.0975484700000000   0.1210171700000000  0.5603938500000001  0.4023598100000000   0.8789828300000000  0.4396061500000000  0.9023598100000000   0.6210171700000000  0.9396061500000000  0.4023598100000000   0.3789828300000000  0.0603938500000000  0.9023598100000000   0.3474244800000000  0.3992013000000000  0.2473917100000000   0.6525755200000001  0.6007987000000000  0.7473917100000000   0.8474244800000000  0.1007987000000000  0.2473917100000000   0.1525755200000000  0.8992013000000000  0.7473917100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     4 0.000 0.000 0.000