# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d9f40c0-eaeb-41f5-8dc4-581a4e2cb012/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 RbBaTaS4 / Pnma (62) / materials id 867884](https://mdr.nims.go.jp/datasets/05a56c1d-7ed0-45b4-a393-affbb3c872d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Ba Ta S   1.0     9.3528611099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9584109700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4014552499999997 Rb Ba Ta S   4   4   4  16Direct   0.6359854500000000  0.7500000000000000  0.0885012800000000   0.8640145500000000  0.2500000000000000  0.5885012800000000   0.1359854500000000  0.7500000000000000  0.4114987200000000   0.3640145500000000  0.2500000000000000  0.9114987200000000   0.9795016500000000  0.7500000000000000  0.8255678800000000   0.5204983500000000  0.2500000000000000  0.3255678800000000   0.4795016500000000  0.7500000000000000  0.6744321200000001   0.0204983500000000  0.2500000000000000  0.1744321200000000   0.7301781899999999  0.7500000000000000  0.4210800600000000   0.7698218100000001  0.2500000000000000  0.9210800600000000   0.2301781900000000  0.7500000000000000  0.0789199400000000   0.2698218100000000  0.2500000000000000  0.5789199400000000   0.8053142000000000  0.7500000000000000  0.5950488199999999   0.6946858000000000  0.2500000000000000  0.0950488200000000   0.3053142000000000  0.7500000000000000  0.9049511800000000   0.1946858000000000  0.2500000000000000  0.4049511800000000   0.9877909400000000  0.7500000000000000  0.0865268200000000   0.5122090600000000  0.2500000000000000  0.5865268200000000   0.4877909400000000  0.7500000000000000  0.4134731800000000   0.0122090600000000  0.2500000000000000  0.9134731800000000   0.8165368300000000  0.4879850000000000  0.3366929000000000   0.6834631700000000  0.5120150000000000  0.8366929000000000   0.3165368300000000  0.0120150000000000  0.1633071000000000   0.1834631700000000  0.9879850000000000  0.6633070999999999   0.1834631700000000  0.5120150000000000  0.6633070999999999   0.3165368300000000  0.4879850000000000  0.1633071000000000   0.6834631700000000  0.9879850000000000  0.8366929000000000   0.8165368300000000  0.0120150000000000  0.3366929000000000vasp-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     3     2 0.000 0.000 0.000