# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/349fcf05-135b-4744-af19-164d7d954a8a/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 Sr(PrSe2)2 / I-42d (122) / materials id 37859](https://mdr.nims.go.jp/datasets/cc197859-1901-41f1-9f6d-d1b17da56325)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Pr Se Sr   1.0     8.9584423599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9584423599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9533327400000005 Pr Se Sr   8  16   4Direct   0.6273332400000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.8726667600000000  0.8750000000000000   0.3726667600000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.1273332400000000  0.8750000000000000   0.1273332400000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.3726667600000000  0.3750000000000000   0.8726667600000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.6273332400000000  0.3750000000000000   0.3281870900000000  0.0775983700000000  0.5542816400000000   0.6718129100000000  0.5775983700000000  0.6957183600000000   0.3281870900000000  0.4224016300000000  0.6957183600000000   0.4224016300000000  0.8281870900000000  0.9457183600000000   0.5775983700000000  0.3281870900000000  0.3042816400000000   0.9224016300000000  0.1718129100000000  0.8042816400000000   0.5775983700000000  0.1718129100000000  0.9457183600000000   0.1718129100000000  0.4224016300000000  0.0542816400000000   0.8281870900000000  0.5775983700000000  0.0542816400000000   0.1718129100000000  0.0775983700000000  0.1957183600000000   0.8281870900000000  0.9224016300000000  0.1957183600000000   0.9224016300000000  0.3281870900000000  0.4457183600000000   0.0775983700000000  0.8281870900000000  0.8042816400000000   0.4224016300000000  0.6718129100000000  0.3042816400000000   0.0775983700000000  0.6718129100000000  0.4457183600000000   0.6718129100000000  0.9224016300000000  0.5542816400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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