# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61918818-ab14-4d86-825b-05d03c83bb5f/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 PrBO3 / Pnma (62) / materials id 861504](https://mdr.nims.go.jp/datasets/e5171851-997e-4e03-a034-d5e438374995)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 B O   1.0     5.7238638799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0482782500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1374166100000007 Pr B O   4   4  12Direct   0.7572353600000000  0.7500000000000000  0.0846310200000000   0.7427646400000000  0.2500000000000000  0.5846310200000000   0.2572353600000000  0.7500000000000000  0.4153689800000000   0.2427646400000000  0.2500000000000000  0.9153689800000000   0.9154475000000000  0.7500000000000000  0.7386704100000000   0.5845525000000000  0.2500000000000000  0.2386704100000000   0.4154475000000000  0.7500000000000000  0.7613295900000000   0.0845525000000000  0.2500000000000000  0.2613295900000000   0.9108460300000000  0.9854918400000000  0.8244289000000000   0.5891539700000000  0.0145081600000000  0.3244289000000000   0.4108460300000000  0.5145081600000000  0.6755711000000000   0.0891539700000000  0.4854918400000000  0.1755711000000000   0.0891539700000000  0.0145081600000000  0.1755711000000000   0.4108460300000000  0.9854918400000000  0.6755711000000000   0.5891539700000000  0.4854918400000000  0.3244289000000000   0.9108460300000000  0.5145081600000000  0.8244289000000000   0.8994991100000000  0.7500000000000000  0.5703038800000000   0.6005008900000000  0.2500000000000000  0.0703038800000000   0.3994991100000000  0.7500000000000000  0.9296961200000000   0.1005008900000000  0.2500000000000000  0.4296961200000000vasp-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     4     2 0.000 0.000 0.000