# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7102f8d-6426-4936-ba89-f4dcc8499fb4/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(NdS6)2 / C2/m (12) / materials id 673874](https://mdr.nims.go.jp/datasets/43753901-633e-434c-8903-c6b72e9290a9)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Nd S   1.0     7.6413015099999999    0.0000000000000000    0.0000692000000000     0.0000000000000000   13.2342932399999995    0.0000000000000000    -2.5471139900000002    0.0000000000000000   14.2884000600000007 Ba Nd S  18   4  24Direct   0.2583209600000000  0.5000000000000000  0.2383555100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7416790400000000  0.5000000000000000  0.7616444900000000   0.2604451500000000  0.6603686300000000  0.7619642400000000   0.7395548500000000  0.6603686300000000  0.2380357600000000   0.0000000000000000  0.1695251300000000  0.5000000000000000   0.7395548500000000  0.3396313700000000  0.2380357600000000   0.0000000000000000  0.8304748700000000  0.5000000000000000   0.2604451500000000  0.3396313700000000  0.7619642400000000   0.7583209600000000  0.0000000000000000  0.2383555100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2416790400000000  0.0000000000000000  0.7616444900000000   0.7604451500000000  0.1603686300000000  0.7619642400000000   0.2395548500000000  0.1603686300000000  0.2380357600000000   0.5000000000000000  0.6695251300000000  0.5000000000000000   0.2395548500000000  0.8396313700000000  0.2380357600000000   0.5000000000000000  0.3304748700000000  0.5000000000000000   0.7604451500000000  0.8396313700000000  0.7619642400000000   0.0000000000000000  0.6666281600000000  0.0000000000000000   0.0000000000000000  0.3333718400000000  0.0000000000000000   0.5000000000000000  0.1666281600000000  0.0000000000000000   0.5000000000000000  0.8333718400000000  0.0000000000000000   0.9028840300000001  0.5000000000000000  0.1087185700000000   0.6239783200000000  0.5000000000000000  0.3737597500000000   0.8528116000000000  0.1834636000000000  0.1087621000000000   0.3760216800000000  0.5000000000000000  0.6262402499999999   0.1224261900000000  0.6664002099999999  0.3669053000000000   0.0971159700000000  0.5000000000000000  0.8912814300000000   0.8528116000000000  0.8165363999999999  0.1087621000000000   0.8775738100000000  0.6664002099999999  0.6330947000000000   0.1224261900000000  0.3335997900000000  0.3669053000000000   0.1471884000000000  0.1834636000000000  0.8912379000000000   0.8775738100000000  0.3335997900000000  0.6330947000000000   0.1471884000000000  0.8165363999999999  0.8912379000000000   0.4028840300000000  0.0000000000000000  0.1087185700000000   0.1239783200000000  0.0000000000000000  0.3737597500000000   0.3528116000000000  0.6834636000000001  0.1087621000000000   0.8760216800000000  0.0000000000000000  0.6262402499999999   0.6224261900000000  0.1664002100000000  0.3669053000000000   0.5971159699999999  0.0000000000000000  0.8912814300000000   0.3528116000000000  0.3165364000000000  0.1087621000000000   0.3775738100000000  0.1664002100000000  0.6330947000000000   0.6224261900000000  0.8335997900000001  0.3669053000000000   0.6471884000000000  0.6834636000000001  0.8912379000000000   0.3775738100000000  0.8335997900000001  0.6330947000000000   0.6471884000000000  0.3165364000000000  0.8912379000000000vasp-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