# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9896381f-0768-4b2a-bc0d-4620355fa708/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 HoTa3O9 / P2_1/m (11) / materials id 768585](https://mdr.nims.go.jp/datasets/59280767-9dd0-4161-973c-14b1dea28874)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  72</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 Ta O   1.0     5.2158763800000001    0.0000000000000000    0.0069151000000000     0.0000000000000000    7.4263596700000001    0.0000000000000000    -0.3706207300000000    0.0000000000000000    8.2002137899999994 Ho Ta O   2   6  18Direct   0.0336380000000000  0.7500000000000000  0.4337346000000000   0.9663620000000001  0.2500000000000000  0.5662654000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.4704720000000000  0.5076993900000000  0.6963134799999999   0.4704720000000000  0.9923006100000000  0.6963134799999999   0.5295280000000000  0.0076993900000000  0.3036865200000000   0.5295280000000000  0.4923006100000000  0.3036865200000000   0.1030690000000000  0.7500000000000000  0.9769947500000000   0.1437508900000000  0.0670147400000000  0.7828883100000000   0.1437508900000000  0.4329852600000000  0.7828883100000000   0.2561892700000000  0.0443514000000000  0.4667062200000000   0.2561892700000000  0.4556486000000000  0.4667062200000000   0.3289669900000000  0.7500000000000000  0.6520486999999999   0.3284776500000000  0.0577057400000000  0.1185461500000000   0.3284776500000000  0.4422942600000000  0.1185461500000000   0.4209736200000000  0.7500000000000000  0.3131307800000000   0.5790263800000000  0.2500000000000000  0.6868692199999999   0.6715223500000000  0.9422942600000001  0.8814538500000000   0.6715223500000000  0.5577057400000001  0.8814538500000000   0.6710330099999999  0.2500000000000000  0.3479513000000000   0.7438107300000000  0.9556486000000000  0.5332937800000002   0.7438107300000000  0.5443514000000000  0.5332937800000002   0.8562491100000000  0.9329852600000000  0.2171116900000000   0.8562491100000000  0.5670147400000001  0.2171116900000000   0.8969310000000000  0.2500000000000000  0.0230052500000000vasp-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     4     3     2 0.000 0.000 0.000