# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1944fcc-f939-4d9a-a0cf-95733b109ebe/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 BaLa2ZnO5 / I4/mcm (140) / materials id 6793](https://mdr.nims.go.jp/datasets/e07d8729-5296-445a-ad4d-3a6585bb2dc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La   1.0     6.8435980399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8435980399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5518191800000007 O Zn Ba La  20   4   4   8Direct   0.1461591800000000  0.6461591799999999  0.6330992900000000   0.6461591799999999  0.1461591800000000  0.8669007100000000   0.3538408200000000  0.8538408200000001  0.8669007100000000   0.1461591800000000  0.3538408200000000  0.8669007100000000   0.8538408200000001  0.6461591799999999  0.8669007100000000   0.3538408200000000  0.1461591800000000  0.6330992900000000   0.6461591799999999  0.8538408200000001  0.6330992900000000   0.8538408200000001  0.3538408200000000  0.6330992900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6461591799999999  0.1461591800000000  0.1330992900000000   0.1461591800000000  0.6461591799999999  0.3669007100000000   0.8538408200000001  0.3538408200000000  0.3669007100000000   0.6461591799999999  0.8538408200000001  0.3669007100000000   0.3538408200000000  0.1461591800000000  0.3669007100000000   0.8538408200000001  0.6461591799999999  0.1330992900000000   0.1461591800000000  0.3538408200000000  0.1330992900000000   0.3538408200000000  0.8538408200000001  0.1330992900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.8259932800000001  0.3259932800000000  0.0000000000000000   0.6740067199999999  0.8259932800000001  0.0000000000000000   0.3259932800000000  0.1740067200000000  0.0000000000000000   0.1740067200000000  0.6740067199999999  0.0000000000000000   0.3259932800000000  0.8259932800000001  0.5000000000000000   0.1740067200000000  0.3259932800000000  0.5000000000000000   0.8259932800000001  0.6740067199999999  0.5000000000000000   0.6740067199999999  0.1740067200000000  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     3     3     2 0.000 0.000 0.000