# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e2de057-eb02-41d5-b609-809e23f4b455/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 Ho3ScO6 / R-3 (148) / materials id 13840](https://mdr.nims.go.jp/datasets/4e8d7718-b91c-4905-b88b-76da9deb16be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</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 Sc Ho   1.0     9.3486594899999993    0.0000000100000000    0.0000000000000000    -4.6743297600000000    8.0961766100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8410725899999996 O Sc Ho  36   6  18Direct   0.8419986699999999  0.8139218500000001  0.6214952800000000   0.1860781500000000  0.0280768200000000  0.6214952800000000   0.9719231800000000  0.1580013300000000  0.6214952800000000   0.1580013300000000  0.1860781500000000  0.3785047200000000   0.8139218500000001  0.9719231800000000  0.3785047200000000   0.0280768200000000  0.8419986699999999  0.3785047200000000   0.4830682300000000  0.1226651100000000  0.4299288800000000   0.8773348900000000  0.3604031200000000  0.4299288800000000   0.3604031200000000  0.4830682300000000  0.5700711199999999   0.1226651100000000  0.6395968800000000  0.5700711199999999   0.5169317700000000  0.8773348900000000  0.5700711199999999   0.6395968800000000  0.5169317700000000  0.4299288800000000   0.5086653400000001  0.1472551900000000  0.9548286100000000   0.8527448100000000  0.3614101500000000  0.9548286100000000   0.6385898500000000  0.4913346600000000  0.9548286100000000   0.8246679900000000  0.5194114800000000  0.7118380500000000   0.4805885200000000  0.3052565100000000  0.7118380500000000   0.6947434900000000  0.1753320100000000  0.7118380500000000   0.1497348900000000  0.4559984400000000  0.7632622200000000   0.5440015600000000  0.6937364500000001  0.7632622200000000   0.0270697800000000  0.8164015600000000  0.9034044500000000   0.7893317800000000  0.9729302200000000  0.9034044500000000   0.1835984400000000  0.2106682200000000  0.9034044500000000   0.3062635500000000  0.8502651100000000  0.7632622200000000   0.1753320100000000  0.4805885200000000  0.2881619500000000   0.5194114800000000  0.6947434900000000  0.2881619500000000   0.3052565100000000  0.8246679900000000  0.2881619500000000   0.4913346600000000  0.8527448100000000  0.0451713900000000   0.1472551900000000  0.6385898500000000  0.0451713900000000   0.3614101500000000  0.5086653400000001  0.0451713900000000   0.8164015600000000  0.7893317800000000  0.0965955500000000   0.2106682200000000  0.0270697800000000  0.0965955500000000   0.6937364500000001  0.1497348900000000  0.2367377800000000   0.4559984400000000  0.3062635500000000  0.2367377800000000   0.8502651100000000  0.5440015600000000  0.2367377800000000   0.9729302200000000  0.1835984400000000  0.0965955500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.2256911500000000  0.2669250400000000  0.7057586800000000   0.7330749599999999  0.9587661100000000  0.7057586800000000   0.0412338900000000  0.7743088499999999  0.7057586800000000   0.7743088499999999  0.7330749599999999  0.2942413200000000   0.2669250400000000  0.0412338900000000  0.2942413200000000   0.9587661100000000  0.2256911500000000  0.2942413200000000   0.8923578200000000  0.6002583699999999  0.0390920200000000   0.3997416300000000  0.2920994500000000  0.0390920200000000   0.7079005500000000  0.1076421800000000  0.0390920200000000   0.4409755100000000  0.0664082900000000  0.6275746500000000   0.9335917100000000  0.3745672200000000  0.6275746500000000   0.6254327800000000  0.5590244900000000  0.6275746500000000   0.5590244900000000  0.9335917100000000  0.3724253500000000   0.0664082900000000  0.6254327800000000  0.3724253500000000   0.3745672200000000  0.4409755100000000  0.3724253500000000   0.1076421800000000  0.3997416300000000  0.9609079800000000   0.6002583699999999  0.7079005500000000  0.9609079800000000   0.2920994500000000  0.8923578200000000  0.9609079800000000vasp-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     2     2 0.000 0.000 0.000