# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16420d52-51a0-45f4-9525-0711ed4cb445/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 Ba5Ho8Zn4O21 / I4/m (87) / materials id 6795](https://mdr.nims.go.jp/datasets/6770a816-b363-435b-bf08-f6174a7bd124)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  10</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</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    13.6402927900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6402927900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6600394700000001 O Zn Ba Ho  42   8  10  16Direct   0.1481802000000000  0.7419970400000000  0.7519805100000000   0.2419970400000000  0.3518198000000000  0.2519805100000000   0.7580029600000000  0.6481802000000000  0.2519805100000000   0.8518198000000000  0.2580029600000000  0.7519805100000000   0.8518198000000000  0.2580029600000000  0.2480194900000000   0.7580029600000000  0.6481802000000000  0.7480194900000000   0.2419970400000000  0.3518198000000000  0.7480194900000000   0.1481802000000000  0.7419970400000000  0.2480194900000000   0.3226858700000000  0.5482952700000000  0.7502630299999999   0.0482952700000000  0.1773141300000000  0.2502630300000000   0.9517047300000000  0.8226858700000000  0.2502630300000000   0.6773141300000001  0.4517047300000000  0.7502630299999999   0.6773141300000001  0.4517047300000000  0.2497369700000000   0.9517047300000000  0.8226858700000000  0.7497369700000001   0.0482952700000000  0.1773141300000000  0.7497369700000001   0.3226858700000000  0.5482952700000000  0.2497369700000000   0.1286217600000000  0.5384262500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8713782400000000  0.4615737500000000  0.5000000000000000   0.9615737500000000  0.6286217599999999  0.0000000000000000   0.0384262500000000  0.3713782400000000  0.0000000000000000   0.6481802000000000  0.2419970400000000  0.2519805100000000   0.7419970400000000  0.8518198000000000  0.7519805100000000   0.2580029600000000  0.1481802000000000  0.7519805100000000   0.3518198000000000  0.7580029600000000  0.2519805100000000   0.3518198000000000  0.7580029600000000  0.7480194900000000   0.2580029600000000  0.1481802000000000  0.2480194900000000   0.7419970400000000  0.8518198000000000  0.2480194900000000   0.6481802000000000  0.2419970400000000  0.7480194900000000   0.8226858700000000  0.0482952700000000  0.2502630300000000   0.5482952700000000  0.6773141300000001  0.7502630299999999   0.4517047300000000  0.3226858700000000  0.7502630299999999   0.1773141300000000  0.9517047300000000  0.2502630300000000   0.1773141300000000  0.9517047300000000  0.7497369700000001   0.4517047300000000  0.3226858700000000  0.2497369700000000   0.5482952700000000  0.6773141300000001  0.2497369700000000   0.8226858700000000  0.0482952700000000  0.7497369700000001   0.6286217599999999  0.0384262500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3713782400000000  0.9615737500000000  0.0000000000000000   0.4615737500000000  0.1286217600000000  0.5000000000000000   0.5384262500000000  0.8713782400000000  0.5000000000000000   0.0404461000000000  0.7498626400000000  0.0000000000000000   0.2498626400000000  0.4595539000000000  0.5000000000000000   0.7501373600000000  0.5404461000000000  0.5000000000000000   0.9595539000000000  0.2501373600000000  0.0000000000000000   0.5404461000000000  0.2498626400000000  0.5000000000000000   0.7498626400000000  0.9595539000000000  0.0000000000000000   0.2501373600000000  0.0404461000000000  0.0000000000000000   0.4595539000000000  0.7501373600000000  0.5000000000000000   0.0359375300000000  0.3602250100000000  0.5000000000000000   0.8602250100000000  0.4640624700000000  0.0000000000000000   0.1397749900000000  0.5359375300000000  0.0000000000000000   0.9640624700000000  0.6397749900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5359375300000000  0.8602250100000000  0.0000000000000000   0.3602250100000000  0.9640624700000000  0.5000000000000000   0.6397749900000000  0.0359375300000000  0.5000000000000000   0.4640624700000000  0.1397749900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9119536000000000  0.1426706800000000  0.5000000000000000   0.6426706799999999  0.5880464000000001  0.0000000000000000   0.3573293200000000  0.4119536000000000  0.0000000000000000   0.0880464000000000  0.8573293200000001  0.5000000000000000   0.7471945700000000  0.3321433000000000  0.5000000000000000   0.8321433000000000  0.7528054300000000  0.0000000000000000   0.1678567000000000  0.2471945700000000  0.0000000000000000   0.2528054300000000  0.6678567000000000  0.5000000000000000   0.4119536000000000  0.6426706799999999  0.0000000000000000   0.1426706800000000  0.0880464000000000  0.5000000000000000   0.8573293200000001  0.9119536000000000  0.5000000000000000   0.5880464000000001  0.3573293200000000  0.0000000000000000   0.2471945700000000  0.8321433000000000  0.0000000000000000   0.3321433000000000  0.2528054300000000  0.5000000000000000   0.6678567000000000  0.7471945700000000  0.5000000000000000   0.7528054300000000  0.1678567000000000  0.0000000000000000vasp-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     1     1     3 0.000 0.000 0.000