# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c4c343c-79a2-454d-bbfe-ebcce9dba870/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 PrScO3 / Pnma (62) / materials id 559756](https://mdr.nims.go.jp/datasets/d525b388-f74c-40c4-ad8b-4e107cb39981)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     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>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 Sc O   1.0     5.7871035500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0079885599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5826857299999997 Pr Sc O   4   4  12Direct   0.5550227599999999  0.2500000000000000  0.4846628300000000   0.0550227600000000  0.2500000000000000  0.0153371700000000   0.9449772400000001  0.7500000000000000  0.9846628300000000   0.4449772400000000  0.7500000000000000  0.5153371700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7982431000000000  0.0564248700000000  0.2009851400000000   0.0381434500000000  0.7500000000000000  0.3939121700000000   0.2982431000000000  0.4435751300000000  0.2990148600000000   0.9618565500000000  0.2500000000000000  0.6060878300000000   0.2017569000000000  0.5564248700000001  0.7990148600000000   0.7017569000000000  0.9435751300000000  0.7009851400000000   0.2982431000000000  0.0564248700000000  0.2990148600000000   0.4618565500000000  0.2500000000000000  0.8939121700000000   0.2017569000000000  0.9435751300000000  0.7990148600000000   0.7017569000000000  0.5564248700000001  0.7009851400000000   0.7982431000000000  0.4435751300000000  0.2009851400000000   0.5381434500000000  0.7500000000000000  0.1060878300000000vasp-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     2     4 0.000 0.000 0.000