# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9701f275-edb9-40fb-87ed-c992d15e12ed/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 CsPrCdSe3 / Cmcm (63) / materials id 11118](https://mdr.nims.go.jp/datasets/8ec62c4c-88de-405a-98b7-5bd4b3c9d4ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Se Cd Cs Pr   1.0     4.3435371800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7724307100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2967640500000002 Se Cd Cs Pr  12   4   4   4Direct   0.0000000000000000  0.3763819500000000  0.0535926800000000   0.5000000000000000  0.1236180500000000  0.9464073200000001   0.5000000000000000  0.1236180500000000  0.5535926799999999   0.0000000000000000  0.0640687400000000  0.2500000000000000   0.5000000000000000  0.4359312600000000  0.7500000000000000   0.0000000000000000  0.3763819500000000  0.4464073200000000   0.5000000000000000  0.8763819500000000  0.0535926800000000   0.0000000000000000  0.6236180499999999  0.9464073200000001   0.0000000000000000  0.6236180499999999  0.5535926799999999   0.5000000000000000  0.5640687400000000  0.2500000000000000   0.0000000000000000  0.9359312600000000  0.7500000000000000   0.5000000000000000  0.8763819500000000  0.4464073200000000   0.0000000000000000  0.4626521600000000  0.2500000000000000   0.5000000000000000  0.0373478400000000  0.7500000000000000   0.5000000000000000  0.9626521600000000  0.2500000000000000   0.0000000000000000  0.5373478400000000  0.7500000000000000   0.0000000000000000  0.2550214700000000  0.7500000000000000   0.5000000000000000  0.2449785300000000  0.2500000000000000   0.5000000000000000  0.7550214700000000  0.7500000000000000   0.0000000000000000  0.7449785300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     5     1     2 0.000 0.000 0.000