# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26b110ec-1a08-4c70-b429-582e7fec5cd2/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 LaTa3O9 / C2/m (12) / materials id 757365](https://mdr.nims.go.jp/datasets/9bed1cf6-e66a-46cd-bea0-5498e52b0dd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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/POSCAR-unitcell La Ta O   1.0    16.6452724799999991    0.0000000000000000   -0.0196107100000000     0.0000000000000000    5.5405067199999998    0.0000000000000000    -5.5467417699999997    0.0000000000000000    7.9254517399999997 La Ta O   4  12  36Direct   0.3316439400000000  0.0000000000000000  0.9991918300000000   0.1683560600000000  0.5000000000000000  0.0008081700000000   0.8316439400000000  0.5000000000000000  0.9991918300000000   0.6683560600000000  0.0000000000000000  0.0008081700000000   0.5842948299999999  0.0000000000000000  0.2512974800000000   0.7478127900000000  0.0000000000000000  0.7357332200000000   0.4233728900000000  0.5000000000000000  0.2588075300000000   0.5766271100000000  0.5000000000000000  0.7411924700000000   0.2521872100000000  0.0000000000000000  0.2642667800000000   0.4157051700000000  0.0000000000000000  0.7487025199999999   0.0842948300000000  0.5000000000000000  0.2512974800000000   0.2478127900000000  0.5000000000000000  0.7357332200000000   0.9233728900000000  0.0000000000000000  0.2588075300000000   0.0766271100000000  0.0000000000000000  0.7411924700000000   0.7521872100000000  0.5000000000000000  0.2642667800000000   0.9157051700000000  0.5000000000000000  0.7487025199999999   0.8352220500000000  0.2595119100000000  0.7683469900000000   0.6652535200000000  0.0000000000000000  0.4964990800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6740367600000000  0.2496986700000000  0.7723109500000001   0.8352220500000000  0.7404880899999999  0.7683469900000000   0.4901136100000000  0.2400712200000000  0.2310138500000000   0.5098863900000000  0.2400712200000000  0.7689861500000000   0.6740367600000000  0.7503013300000000  0.7723109500000001   0.4901136100000000  0.7599287800000000  0.2310138500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3259632400000000  0.2496986700000000  0.2276890500000000   0.1757005000000000  0.0000000000000000  0.0001559500000000   0.8242995000000000  0.0000000000000000  0.9998440500000000   0.5098863900000000  0.7599287800000000  0.7689861500000000   0.1647779500000000  0.2595119100000000  0.2316530100000000   0.3259632400000000  0.7503013300000000  0.2276890500000000   0.1647779500000000  0.7404880899999999  0.2316530100000000   0.3347464800000000  0.0000000000000000  0.5035009200000000   0.3352220500000000  0.7595119100000001  0.7683469900000000   0.1652535200000000  0.5000000000000000  0.4964990800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1740367600000000  0.7496986700000000  0.7723109500000001   0.3352220500000000  0.2404880900000000  0.7683469900000000   0.9901136100000000  0.7400712199999999  0.2310138500000000   0.0098863900000000  0.7400712199999999  0.7689861500000000   0.1740367600000000  0.2503013300000000  0.7723109500000001   0.9901136100000000  0.2599287800000000  0.2310138500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8259632400000000  0.7496986700000000  0.2276890500000000   0.6757005000000000  0.5000000000000000  0.0001559500000000   0.3242995000000000  0.5000000000000000  0.9998440500000000   0.0098863900000000  0.2599287800000000  0.7689861500000000   0.6647779500000000  0.7595119100000001  0.2316530100000000   0.8259632400000000  0.2503013300000000  0.2276890500000000   0.6647779500000000  0.2404880900000000  0.2316530100000000   0.8347464800000000  0.5000000000000000  0.5035009200000000vasp-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     1     4     3 0.000 0.000 0.000