# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c5f8c8c-ca9b-44fd-aa09-60b67366726a/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 Sr3TaAs3O / Pnma (62) / materials id 18199](https://mdr.nims.go.jp/datasets/8011f37d-f0cb-4bdc-9c37-fe57a2949d2d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 As Sr Ta   1.0     6.3556118399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6399641700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8625483099999993 O As Sr Ta   4  12  12   4Direct   0.6361360700000001  0.2500000000000000  0.9445974800000000   0.1361360700000000  0.2500000000000000  0.5554025200000000   0.3638639300000000  0.7500000000000000  0.0554025200000000   0.8638639299999999  0.7500000000000000  0.4445974800000000   0.2330470300000000  0.7500000000000000  0.6375171800000000   0.7330470300000000  0.7500000000000000  0.8624828200000000   0.7669529700000000  0.2500000000000000  0.3624828200000000   0.2669529700000000  0.2500000000000000  0.1375171800000000   0.2364157200000000  0.4529874000000000  0.8770129000000000   0.7364157200000000  0.0470126000000000  0.6229871000000000   0.2364157200000000  0.0470126000000000  0.8770129000000000   0.7364157200000000  0.4529874000000000  0.6229871000000000   0.7635842800000000  0.5470126000000000  0.1229871000000000   0.2635842800000000  0.5470126000000000  0.3770129000000000   0.2635842800000000  0.9529874000000000  0.3770129000000000   0.7635842800000000  0.9529874000000000  0.1229871000000000   0.2454859900000000  0.0429822900000000  0.6285765300000000   0.7454859899999999  0.4570177100000000  0.8714234700000000   0.7545140100000001  0.5429822900000000  0.3714234700000000   0.2545140100000000  0.9570177100000000  0.1285765300000000   0.2454859900000000  0.4570177100000000  0.6285765300000000   0.7545140100000001  0.9570177100000000  0.3714234700000000   0.7710733900000000  0.2500000000000000  0.1274043200000000   0.2710733900000000  0.2500000000000000  0.3725956800000000   0.2289266100000000  0.7500000000000000  0.8725956800000000   0.7289266100000000  0.7500000000000000  0.6274043200000000   0.2545140100000000  0.5429822900000000  0.1285765300000000   0.7454859899999999  0.0429822900000000  0.8714234700000000   0.3409657500000000  0.2500000000000000  0.9515802600000000   0.8409657500000001  0.2500000000000000  0.5484197399999999   0.6590342499999999  0.7500000000000000  0.0484197400000000   0.1590342500000000  0.7500000000000000  0.4515802600000000vasp-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     2     2 0.000 0.000 0.000