# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f22cb33e-49aa-428e-82cd-0f52927bc992/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 Pr3SbO7 / Cmcm (63) / materials id 5448](https://mdr.nims.go.jp/datasets/5ea7bbcc-667b-406a-8c77-eaf3be1b476e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 = 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/POSCAR-unitcell O Sb Pr   1.0    10.9695280600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5451911899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6840008700000002 O Sb Pr  28   4  12Direct   0.0000000000000000  0.5825730600000000  0.7500000000000000   0.0000000000000000  0.4174269400000000  0.2500000000000000   0.6311962600000001  0.4784992200000000  0.7500000000000000   0.3688037400000000  0.5215007800000000  0.2500000000000000   0.3688037400000000  0.4784992200000000  0.7500000000000000   0.6311962600000001  0.5215007800000000  0.2500000000000000   0.8739052100000000  0.3132199600000000  0.9649328300000000   0.1260947900000000  0.6867800399999999  0.4649328300000000   0.1260947900000000  0.3132199600000000  0.9649328300000000   0.8739052100000000  0.6867800399999999  0.4649328300000000   0.8739052100000000  0.3132199600000000  0.5350671700000000   0.1260947900000000  0.6867800399999999  0.0350671700000000   0.8739052100000000  0.6867800399999999  0.0350671700000000   0.1260947900000000  0.3132199600000000  0.5350671700000000   0.5000000000000000  0.0825730600000000  0.7500000000000000   0.5000000000000000  0.9174269400000000  0.2500000000000000   0.1311962600000000  0.9784992200000000  0.7500000000000000   0.8688037399999999  0.0215007800000000  0.2500000000000000   0.8688037399999999  0.9784992200000000  0.7500000000000000   0.1311962600000000  0.0215007800000000  0.2500000000000000   0.3739052100000000  0.8132199600000000  0.9649328300000000   0.6260947900000000  0.1867800400000000  0.4649328300000000   0.6260947900000000  0.8132199600000000  0.9649328300000000   0.3739052100000000  0.1867800400000000  0.4649328300000000   0.3739052100000000  0.8132199600000000  0.5350671700000000   0.6260947900000000  0.1867800400000000  0.0350671700000000   0.3739052100000000  0.1867800400000000  0.0350671700000000   0.6260947900000000  0.8132199600000000  0.5350671700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2261513800000000  0.7049616599999999  0.7500000000000000   0.7738486200000000  0.2950383400000000  0.2500000000000000   0.7738486200000000  0.7049616599999999  0.7500000000000000   0.2261513800000000  0.2950383400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7261513800000000  0.2049616600000000  0.7500000000000000   0.2738486200000000  0.7950383400000001  0.2500000000000000   0.2738486200000000  0.2049616600000000  0.7500000000000000   0.7261513800000000  0.7950383400000001  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     3     3 0.000 0.000 0.000