# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b681fc2-3c9f-4a14-9fa2-2b08a7537043/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 Pr(HO)3 / P2_1/m (11) / materials id 626361](https://mdr.nims.go.jp/datasets/d36fac2e-ec0a-4035-99d5-1126238e6b4d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     5     4 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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 H O   1.0     6.4245549600000000    0.0000000000000000   -0.0512413800000000     0.0000000000000000    3.7197009799999998    0.0000000000000000    -3.1673881000000002    0.0000000000000000    5.5898827999999998 Pr H O   2   6   6Direct   0.3333151400000000  0.7500000000000000  0.1666697200000000   0.6666848599999999  0.2500000000000000  0.8333302800000000   0.2763763600000000  0.7500000000000000  0.6357479600000000   0.8593247800000000  0.7500000000000000  0.2236306400000000   0.8642750800000000  0.7500000000000000  0.6405391300000001   0.7236236400000000  0.2500000000000000  0.3642520400000000   0.1406752200000000  0.2500000000000000  0.7763693600000000   0.1357249200000000  0.2500000000000000  0.3594608700000000   0.3899238200000000  0.7500000000000000  0.8087511199999999   0.9188327300000000  0.7500000000000000  0.1101068200000000   0.6912712500000000  0.7500000000000000  0.5811262400000000   0.6100761800000001  0.2500000000000000  0.1912488800000000   0.0811672700000000  0.2500000000000000  0.8898931800000001   0.3087287500000000  0.2500000000000000  0.4188737600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     5     3 0.000 0.000 0.000