# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea2b6327-b247-4af6-a643-c9bddfe5b9a1/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 BaHo2ZnO5 / Pnma (62) / materials id 6501](https://mdr.nims.go.jp/datasets/cba9cc1a-6cfd-4a96-bce2-86dfa824d405)

## 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>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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 Ho   1.0    12.2244888799999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6619557499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0019295699999997 O Zn Ba Ho  20   4   4   8Direct   0.6012089600000000  0.2500000000000000  0.4226333900000000   0.3987910400000000  0.7500000000000000  0.5773666100000000   0.8987910400000000  0.7500000000000000  0.9226333900000000   0.1012089600000000  0.2500000000000000  0.0773666100000000   0.2754917100000000  0.9999539500000000  0.8603471900000000   0.7245082899999999  0.4999539500000000  0.1396528100000000   0.2245082900000000  0.0000460500000000  0.3603471900000000   0.7754917100000001  0.5000460500000000  0.6396528100000001   0.7245082899999999  0.0000460500000000  0.1396528100000000   0.2754917100000000  0.5000460500000000  0.8603471900000000   0.7754917100000001  0.9999539500000000  0.6396528100000001   0.2245082900000000  0.4999539500000000  0.3603471900000000   0.0653906400000000  0.4987682500000000  0.6648436000000000   0.9346093600000001  0.9987682500000000  0.3351564000000000   0.4346093600000000  0.5012317500000000  0.1648436000000000   0.5653906399999999  0.0012317500000000  0.8351564000000000   0.4346093600000000  0.9987682500000000  0.1648436000000000   0.5653906399999999  0.4987682500000000  0.8351564000000000   0.0653906400000000  0.0012317500000000  0.6648436000000000   0.9346093600000001  0.5012317500000000  0.3351564000000000   0.1507427100000000  0.2500000000000000  0.8090748500000000   0.8492572899999999  0.7500000000000000  0.1909251500000000   0.3492572900000000  0.7500000000000000  0.3090748500000000   0.6507427100000001  0.2500000000000000  0.6909251500000000   0.1008878700000000  0.7500000000000000  0.0774706300000000   0.6008878700000000  0.7500000000000000  0.4225293700000000   0.3991121300000000  0.2500000000000000  0.5774706300000000   0.8991121300000000  0.2500000000000000  0.9225293700000000   0.0746031200000000  0.2500000000000000  0.4010651500000000   0.2077952700000000  0.7500000000000000  0.6203746299999999   0.7077952700000000  0.7500000000000000  0.8796253700000000   0.2922047300000000  0.2500000000000000  0.1203746300000000   0.9253968800000000  0.7500000000000000  0.5989348500000000   0.4253968800000000  0.7500000000000000  0.9010651500000000   0.5746031200000000  0.2500000000000000  0.0989348500000000   0.7922047300000000  0.2500000000000000  0.3796253700000000vasp-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