# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57e5ea58-cb3c-442b-b8d8-f655503a0d93/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 BaEr2ZnO5 / Pnma (62) / materials id 6495](https://mdr.nims.go.jp/datasets/93786ac7-8b68-4e3c-9574-53f53c6dc914)

## 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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Er   1.0    12.1814546999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6443855300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9760438699999998 O Zn Ba Er  20   4   4   8Direct   0.6015991900000000  0.2500000000000000  0.4214123800000000   0.3984008100000000  0.7500000000000000  0.5785876200000000   0.8984008100000000  0.7500000000000000  0.9214123800000000   0.1015991900000000  0.2500000000000000  0.0785876200000000   0.2755355800000000  0.9994055700000000  0.8612972600000000   0.7244644200000000  0.4994055700000000  0.1387027400000000   0.2244644200000000  0.0005944300000000  0.3612972600000000   0.7755355800000000  0.5005944300000000  0.6387027400000000   0.7244644200000000  0.0005944300000000  0.1387027400000000   0.2755355800000000  0.5005944300000000  0.8612972600000000   0.7755355800000000  0.9994055700000000  0.6387027400000000   0.2244644200000000  0.4994055700000000  0.3612972600000000   0.0654355400000000  0.4994120900000000  0.6643186400000001   0.9345644600000000  0.9994120900000000  0.3356813600000000   0.4345644600000000  0.5005879100000000  0.1643186400000000   0.5654355400000000  0.0005879100000000  0.8356813600000000   0.4345644600000000  0.9994120900000000  0.1643186400000000   0.5654355400000000  0.4994120900000000  0.8356813600000000   0.0654355400000000  0.0005879100000000  0.6643186400000001   0.9345644600000000  0.5005879100000000  0.3356813600000000   0.1508359600000000  0.2500000000000000  0.8090631699999999   0.8491640400000000  0.7500000000000000  0.1909368300000000   0.3491640400000000  0.7500000000000000  0.3090631700000000   0.6508359600000000  0.2500000000000000  0.6909368300000001   0.1010151100000000  0.7500000000000000  0.0777524400000000   0.6010151100000001  0.7500000000000000  0.4222475600000000   0.3989848900000000  0.2500000000000000  0.5777524400000000   0.8989848900000000  0.2500000000000000  0.9222475600000000   0.0745630300000000  0.2500000000000000  0.4013428400000000   0.2078742700000000  0.7500000000000000  0.6206784599999999   0.7078742700000000  0.7500000000000000  0.8793215400000000   0.2921257300000000  0.2500000000000000  0.1206784600000000   0.9254369700000000  0.7500000000000000  0.5986571600000000   0.4254369700000000  0.7500000000000000  0.9013428400000000   0.5745630300000000  0.2500000000000000  0.0986571600000000   0.7921257300000000  0.2500000000000000  0.3793215400000000vasp-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