# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce6960dd-4db3-4ad4-a42b-922884f6944a/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 Ba9(LaS6)2 / C2/m (12) / materials id 675219](https://mdr.nims.go.jp/datasets/9fa8522c-a39c-4f3b-86b2-fd91d1ba257c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Ba La S   1.0     7.6801240100000001    0.0000000000000000   -0.0002175800000000     0.0000000000000000   13.3016688999999992    0.0000000000000000    -2.5597630499999999    0.0000000000000000   14.3455864299999991 Ba La S  18   4  24Direct   0.2586286500000000  0.5000000000000000  0.2405919100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7405143100000000  0.6605800900000001  0.2402486200000000   0.0000000000000000  0.1694412500000000  0.5000000000000000   0.2594856900000000  0.6605800900000001  0.7597513800000000   0.0000000000000000  0.8305587500000000  0.5000000000000000   0.2594856900000000  0.3394199100000000  0.7597513800000000   0.7405143100000000  0.3394199100000000  0.2402486200000000   0.7413713500000000  0.5000000000000000  0.7594080900000000   0.7586286500000000  0.0000000000000000  0.2405919100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2405143100000000  0.1605800900000000  0.2402486200000000   0.5000000000000000  0.6694412500000000  0.5000000000000000   0.7594856900000000  0.1605800900000000  0.7597513800000000   0.5000000000000000  0.3305587500000000  0.5000000000000000   0.7594856900000000  0.8394199099999999  0.7597513800000000   0.2405143100000000  0.8394199099999999  0.2402486200000000   0.2413713500000000  0.0000000000000000  0.7594080900000000   0.0000000000000000  0.6666351300000000  0.0000000000000000   0.0000000000000000  0.3333648700000000  0.0000000000000000   0.5000000000000000  0.1666351300000000  0.0000000000000000   0.5000000000000000  0.8333648700000000  0.0000000000000000   0.8538750300000000  0.1833239900000000  0.1115528100000000   0.1228411400000000  0.6664222000000000  0.3681952500000000   0.8538750300000000  0.8166760100000000  0.1115528100000000   0.8771588600000000  0.6664222000000000  0.6318047500000000   0.1228411400000000  0.3335778000000000  0.3681952500000000   0.1461249700000000  0.1833239900000000  0.8884471899999999   0.9035587200000000  0.5000000000000000  0.1115204800000000   0.8771588600000000  0.3335778000000000  0.6318047500000000   0.6242649300000001  0.5000000000000000  0.3744983100000000   0.1461249700000000  0.8166760100000000  0.8884471899999999   0.3757350700000000  0.5000000000000000  0.6255016900000000   0.0964412800000000  0.5000000000000000  0.8884795200000000   0.3538750300000000  0.6833239900000000  0.1115528100000000   0.6228411400000000  0.1664222000000000  0.3681952500000000   0.3538750300000000  0.3166760100000000  0.1115528100000000   0.3771588600000000  0.1664222000000000  0.6318047500000000   0.6228411400000000  0.8335778000000000  0.3681952500000000   0.6461249700000000  0.6833239900000000  0.8884471899999999   0.4035587200000000  0.0000000000000000  0.1115204800000000   0.3771588600000000  0.8335778000000000  0.6318047500000000   0.1242649300000000  0.0000000000000000  0.3744983100000000   0.6461249700000000  0.3166760100000000  0.8884471899999999   0.8757350699999999  0.0000000000000000  0.6255016900000000   0.5964412800000001  0.0000000000000000  0.8884795200000000vasp-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     3     1     1 0.000 0.000 0.000