# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e6937a7-bb46-4eb2-8352-9851f5f85ac2/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 CsPrCdTe3 / Cmcm (63) / materials id 12494](https://mdr.nims.go.jp/datasets/b74f0435-6ec4-4f7b-8c30-b58b7dfe1a32)

## 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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 = 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 Cd Te Cs Pr   1.0     4.5735857400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.6685915899999983    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9136158900000009 Cd Te Cs Pr   4  12   4   4Direct   0.5000000000000000  0.4637703300000000  0.2500000000000000   0.0000000000000000  0.0362296700000000  0.7500000000000000   0.0000000000000000  0.9637703300000000  0.2500000000000000   0.5000000000000000  0.5362296700000000  0.7500000000000000   0.0000000000000000  0.1275919400000000  0.5532670200000001   0.5000000000000000  0.3724080600000000  0.4467329800000000   0.5000000000000000  0.3724080600000000  0.0532670200000000   0.0000000000000000  0.1275919400000000  0.9467329799999999   0.5000000000000000  0.0685029000000000  0.2500000000000000   0.0000000000000000  0.4314971000000000  0.7500000000000000   0.5000000000000000  0.6275919400000001  0.5532670200000001   0.0000000000000000  0.8724080600000000  0.4467329800000000   0.0000000000000000  0.8724080600000000  0.0532670200000000   0.5000000000000000  0.6275919400000001  0.9467329799999999   0.0000000000000000  0.5685028999999999  0.2500000000000000   0.5000000000000000  0.9314971000000000  0.7500000000000000   0.5000000000000000  0.2505316400000000  0.7500000000000000   0.0000000000000000  0.2494683600000000  0.2500000000000000   0.0000000000000000  0.7505316399999999  0.7500000000000000   0.5000000000000000  0.7494683600000001  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     4     1     2 0.000 0.000 0.000