# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f47995cb-567b-4be5-bafd-c1600c55332a/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 ScTaO4 / P2/c (13) / materials id 558781](https://mdr.nims.go.jp/datasets/feae110c-8cab-4b44-8341-c2332a35a0e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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>  96</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 Sc Ta O   1.0     4.8041283100000003    0.0000000000000000    0.0023937000000000     0.0000000000000000    5.6786470700000002    0.0000000000000000    -0.1298903900000000    0.0000000000000000    5.1013815300000003 Sc Ta O   2   2   8Direct   0.5000000000000000  0.6766674500000001  0.2500000000000000   0.5000000000000000  0.3233325500000000  0.7500000000000000   0.0000000000000000  0.1772315600000000  0.2500000000000000   0.0000000000000000  0.8227684399999999  0.7500000000000000   0.2178103100000000  0.8934119200000000  0.4344774800000000   0.2652045700000000  0.3851365300000000  0.4059327400000000   0.7821896900000000  0.8934119200000000  0.0655225200000000   0.7347954300000000  0.6148634700000000  0.5940672600000000   0.7347954300000000  0.3851365300000000  0.0940672600000000   0.2178103100000000  0.1065880800000000  0.9344774800000000   0.2652045700000000  0.6148634700000000  0.9059327400000000   0.7821896900000000  0.1065880800000000  0.5655225200000000vasp-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     4 0.000 0.000 0.000