# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60839003-e91c-401f-abfb-710baff30712/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 CsPrZnTe3 / Cmcm (63) / materials id 12341](https://mdr.nims.go.jp/datasets/22f4b711-4cac-4e54-970f-dd370390085b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 = 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 Zn Te Cs Pr   1.0     4.4681161700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7081297699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8622689300000008 Zn Te Cs Pr   4  12   4   4Direct   0.5000000000000000  0.4637578800000000  0.7500000000000000   0.0000000000000000  0.0362421200000000  0.2500000000000000   0.0000000000000000  0.9637578800000000  0.7500000000000000   0.5000000000000000  0.5362421200000000  0.2500000000000000   0.5000000000000000  0.3748028500000000  0.5661219800000000   0.0000000000000000  0.1251971500000000  0.4338780200000000   0.0000000000000000  0.4381468500000000  0.2500000000000000   0.5000000000000000  0.0618531500000000  0.7500000000000000   0.5000000000000000  0.3748028500000000  0.9338780200000000   0.0000000000000000  0.1251971500000000  0.0661219800000000   0.0000000000000000  0.8748028500000000  0.5661219800000000   0.5000000000000000  0.6251971500000000  0.4338780200000000   0.5000000000000000  0.9381468500000000  0.2500000000000000   0.0000000000000000  0.5618531500000000  0.7500000000000000   0.0000000000000000  0.8748028500000000  0.9338780200000000   0.5000000000000000  0.6251971500000000  0.0661219800000000   0.0000000000000000  0.2452670200000000  0.7500000000000000   0.5000000000000000  0.2547329800000000  0.2500000000000000   0.5000000000000000  0.7452670200000000  0.7500000000000000   0.0000000000000000  0.7547329800000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     1     2 0.000 0.000 0.000