# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69956429-fd6a-4bc2-a7bb-1967a8a7e6a7/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(PO3)3 / C222_1 (20) / materials id 30957](https://mdr.nims.go.jp/datasets/8bc7a554-3eda-484f-9d52-3c838997f768)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</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 P Pr   1.0     8.5649036299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2598447499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3483000199999999 O P Pr  36  12   4Direct   0.3613140200000000  0.6090423400000000  0.0434094300000000   0.6386859800000000  0.3909576600000000  0.5434094300000001   0.3613140200000000  0.3909576600000000  0.9565905700000000   0.6386859800000000  0.6090423400000000  0.4565905700000000   0.1521111400000000  0.4805755100000000  0.1680201700000000   0.8478888600000000  0.5194244900000000  0.6680201700000000   0.1521111400000000  0.5194244900000000  0.8319798300000000   0.8478888600000000  0.4805755100000000  0.3319798300000000   0.0199569700000000  0.3046048800000000  0.5391602500000000   0.9800430300000000  0.6953951199999999  0.0391602500000000   0.0199569700000000  0.6953951199999999  0.4608397500000000   0.9800430300000000  0.3046048800000000  0.9608397500000000   0.3444907900000000  0.6263404000000000  0.4629293600000000   0.6555092100000000  0.3736596000000000  0.9629293600000000   0.3444907900000000  0.3736596000000000  0.5370706400000000   0.6555092100000000  0.6263404000000000  0.0370706400000000   0.0000000000000000  0.1242182300000000  0.7500000000000000   0.0000000000000000  0.8757817700000000  0.2500000000000000   0.8613140200000000  0.1090423400000000  0.0434094300000000   0.1386859800000000  0.8909576600000000  0.5434094300000001   0.8613140200000000  0.8909576600000000  0.9565905700000000   0.1386859800000000  0.1090423400000000  0.4565905700000000   0.6521111399999999  0.9805755100000000  0.1680201700000000   0.3478888600000000  0.0194244900000000  0.6680201700000000   0.6521111399999999  0.0194244900000000  0.8319798300000000   0.3478888600000000  0.9805755100000000  0.3319798300000000   0.5199569700000000  0.8046048800000000  0.5391602500000000   0.4800430300000000  0.1953951200000000  0.0391602500000000   0.5199569700000000  0.1953951200000000  0.4608397500000000   0.4800430300000000  0.8046048800000000  0.9608397500000000   0.8444907900000000  0.1263404000000000  0.4629293600000000   0.1555092100000000  0.8736596000000000  0.9629293600000000   0.8444907900000000  0.8736596000000000  0.5370706400000000   0.1555092100000000  0.1263404000000000  0.0370706400000000   0.5000000000000000  0.6242182300000000  0.7500000000000000   0.5000000000000000  0.3757817700000000  0.2500000000000000   0.0103766300000000  0.1747232700000000  0.9535217400000000   0.9896233700000000  0.8252767300000000  0.4535217400000000   0.0103766300000000  0.8252767300000000  0.0464782600000000   0.9896233700000000  0.1747232700000000  0.5464782600000000   0.2510713900000000  0.5000000000000000  0.0000000000000000   0.7489286100000000  0.5000000000000000  0.5000000000000000   0.5103766300000000  0.6747232700000000  0.9535217400000000   0.4896233700000000  0.3252767300000000  0.4535217400000000   0.5103766300000000  0.3252767300000000  0.0464782600000000   0.4896233700000000  0.6747232700000000  0.5464782600000000   0.7510713900000000  0.0000000000000000  0.0000000000000000   0.2489286100000000  0.0000000000000000  0.5000000000000000   0.8773206400000000  0.5000000000000000  0.0000000000000000   0.1226793600000000  0.5000000000000000  0.5000000000000000   0.3773206400000000  0.0000000000000000  0.0000000000000000   0.6226793600000000  0.0000000000000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000