# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/854f0b10-85d9-4252-9bc2-61444efc08cf/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 Rb3TaS4 / Pnma (62) / materials id 17220](https://mdr.nims.go.jp/datasets/292c74ff-dea9-4ba3-9ffa-ac029b6c700a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 = 336.295700     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 S Rb Ta   1.0     9.5514838300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0083414200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6630459099999992 S Rb Ta  16  12   4Direct   0.8007946900000000  0.7500000000000000  0.2483126800000000   0.3007946900000000  0.7500000000000000  0.2516873200000000   0.6992053100000000  0.2500000000000000  0.7483126800000000   0.1992053100000000  0.2500000000000000  0.7516873200000000   0.4991682700000000  0.7500000000000000  0.5802625699999999   0.9991682700000000  0.7500000000000000  0.9197374300000000   0.0008317300000000  0.2500000000000000  0.0802625700000000   0.5008317300000000  0.2500000000000000  0.4197374300000000   0.3354579400000000  0.0793719900000000  0.0505635200000000   0.8354579400000000  0.4206280100000000  0.4494364800000000   0.1645420600000000  0.9206280099999999  0.5505635200000000   0.6645420600000000  0.5793719900000001  0.9494364800000000   0.6645420600000000  0.9206280099999999  0.9494364800000000   0.3354579400000000  0.4206280100000000  0.0505635200000000   0.8354579400000000  0.0793719900000000  0.4494364800000000   0.1645420600000000  0.5793719900000001  0.5505635200000000   0.5528937700000001  0.5431188200000000  0.2902246500000000   0.3588883300000000  0.7500000000000000  0.9195482300000000   0.6411116700000000  0.2500000000000000  0.0804517700000000   0.1411116700000000  0.2500000000000000  0.4195482300000000   0.4471062300000000  0.4568811800000000  0.7097753500000000   0.9471062300000000  0.0431188200000000  0.7902246500000000   0.0528937700000000  0.5431188200000000  0.2097753500000000   0.5528937700000001  0.9568811800000000  0.2902246500000000   0.4471062300000000  0.0431188200000000  0.7097753500000000   0.0528937700000000  0.9568811800000000  0.2097753500000000   0.9471062300000000  0.4568811800000000  0.7902246500000000   0.8588883300000000  0.7500000000000000  0.5804517700000000   0.7806337100000000  0.7500000000000000  0.0141140000000000   0.2806337100000000  0.7500000000000000  0.4858860000000000   0.7193662900000000  0.2500000000000000  0.5141140000000000   0.2193662900000000  0.2500000000000000  0.9858860000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2     2 0.000 0.000 0.000