# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9561b498-eac9-4a09-aa4d-86a06cb3cd0b/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 Ho2TeO6 / P321 (150) / materials id 754341](https://mdr.nims.go.jp/datasets/9556a7b6-b06c-49e0-ba98-0ef07693eaf3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ho Te O   1.0     8.9934366299999997    0.0000000000000000    0.0000000000000000    -4.4967183100000003    7.7885445799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1527609300000004 Ho Te O   6   3  18Direct   0.0000000000000000  0.3827076700000000  0.0000000000000000   0.0000000000000000  0.7197277399999999  0.5000000000000000   0.3827076700000000  0.0000000000000000  0.0000000000000000   0.2802722600000000  0.2802722600000000  0.5000000000000000   0.7197277399999999  0.0000000000000000  0.5000000000000000   0.6172923299999999  0.6172923299999999  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5053653200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4946346800000000   0.0754707500000000  0.2013569900000000  0.2137805700000000   0.2274635800000000  0.4624856000000000  0.7221042000000000   0.1310861100000000  0.5880770900000001  0.2904144500000000   0.4119229100000000  0.5430090200000000  0.2904144500000000   0.1258862400000000  0.9245292500000000  0.2137805700000000   0.2350220200000000  0.7725364200000000  0.7221042000000000   0.5375143999999998  0.7649779800000001  0.7221042000000000   0.2013569900000000  0.0754707500000000  0.7862194300000001   0.4569909800000000  0.8689138900000000  0.2904144500000000   0.4624856000000000  0.2274635800000000  0.2778958000000000   0.7986430099999999  0.8741137600000000  0.2137805700000000   0.5880770900000001  0.1310861100000000  0.7095855500000000   0.5430090200000000  0.4119229100000000  0.7095855500000000   0.9245292500000000  0.1258862400000000  0.7862194300000001   0.7725364200000000  0.2350220200000000  0.2778958000000000   0.7649779800000001  0.5375143999999998  0.2778958000000000   0.8689138900000000  0.4569909800000000  0.7095855500000000   0.8741137600000000  0.7986430099999999  0.7862194300000001vasp-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     4 0.000 0.000 0.000