# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca69279b-8df7-40ea-bb52-398d0000c7bf/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 Ca(PrS2)2 / I-42d (122) / materials id 34185](https://mdr.nims.go.jp/datasets/5ce8d2cd-98f3-4d65-a023-444f9fc98662)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Ca Pr S   1.0     8.4757463299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4757463299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5323987100000007 Ca Pr S   4   8  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.1279202500000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.3720797500000000  0.8750000000000000   0.8720797499999999  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.1279202500000000  0.3750000000000000   0.6279202500000001  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.8720797499999999  0.3750000000000000   0.3720797500000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.6279202500000001  0.8750000000000000   0.4247665900000000  0.6770981100000000  0.8008502700000000   0.0752334100000000  0.6770981100000000  0.9491497300000000   0.1770981100000000  0.0752334100000000  0.6991497300000000   0.3229018900000000  0.0752334100000000  0.0508502700000000   0.9247665899999999  0.3229018900000000  0.9491497300000000   0.3229018900000000  0.4247665900000000  0.1991497300000000   0.5752334100000001  0.3229018900000000  0.8008502700000000   0.1770981100000000  0.4247665900000000  0.5508502700000000   0.9247665899999999  0.1770981100000000  0.3008502700000000   0.5752334100000001  0.1770981100000000  0.4491497300000000   0.6770981100000000  0.5752334100000001  0.1991497300000000   0.8229018900000000  0.5752334100000001  0.5508502700000000   0.4247665900000000  0.8229018900000000  0.4491497300000000   0.8229018900000000  0.9247665899999999  0.6991497300000000   0.0752334100000000  0.8229018900000000  0.3008502700000000   0.6770981100000000  0.9247665899999999  0.0508502700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2 0.000 0.000 0.000