# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f773e3af-edbd-483a-83f5-df5c6d32a9e6/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 BaTm2ZnO5 / Pnma (62) / materials id 6250](https://mdr.nims.go.jp/datasets/0e9b503b-4e2f-4250-add7-707b85cade19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Zn Ba Tm   1.0    12.1362315699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6255033599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9489516800000004 O Zn Ba Tm  20   4   4   8Direct   0.6020340800000000  0.2500000000000000  0.4200899100000000   0.3979659200000000  0.7500000000000000  0.5799100900000000   0.8979659200000000  0.7500000000000000  0.9200899100000000   0.1020340800000000  0.2500000000000000  0.0799100900000000   0.2755924100000000  0.9988362000000000  0.8622974300000000   0.7244075900000000  0.4988362000000000  0.1377025700000000   0.2244075900000000  0.0011638000000000  0.3622974300000000   0.7755924100000000  0.5011638000000000  0.6377025700000001   0.7244075900000000  0.0011638000000000  0.1377025700000000   0.2755924100000000  0.5011638000000000  0.8622974300000000   0.7755924100000000  0.9988362000000000  0.6377025700000001   0.2244075900000000  0.4988362000000000  0.3622974300000000   0.0654895600000000  0.5001275500000000  0.6636568500000000   0.9345104399999999  0.0001275500000000  0.3363431500000000   0.4345104400000000  0.4998724500000000  0.1636568500000000   0.5654895600000001  0.9998724500000000  0.8363431500000000   0.4345104400000000  0.0001275500000000  0.1636568500000000   0.5654895600000001  0.5001275500000000  0.8363431500000000   0.0654895600000000  0.9998724500000000  0.6636568500000000   0.9345104399999999  0.4998724500000000  0.3363431500000000   0.1508933900000000  0.2500000000000000  0.8090545900000000   0.8491066100000000  0.7500000000000000  0.1909454100000000   0.3491066100000000  0.7500000000000000  0.3090545900000000   0.6508933900000000  0.2500000000000000  0.6909454100000000   0.1011585600000000  0.7500000000000000  0.0780327900000000   0.6011585600000000  0.7500000000000000  0.4219672100000000   0.3988414400000000  0.2500000000000000  0.5780327900000000   0.8988414400000000  0.2500000000000000  0.9219672100000000   0.0745273100000000  0.2500000000000000  0.4016271400000000   0.2079309700000000  0.7500000000000000  0.6209761499999999   0.7079309700000000  0.7500000000000000  0.8790238500000001   0.2920690300000000  0.2500000000000000  0.1209761500000000   0.9254726900000000  0.7500000000000000  0.5983728600000000   0.4254726900000000  0.7500000000000000  0.9016271400000000   0.5745273100000000  0.2500000000000000  0.0983728600000000   0.7920690300000000  0.2500000000000000  0.3790238500000000vasp-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     4     3 0.000 0.000 0.000