# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4a52c23-870a-4744-be82-722d5975302f/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 NaSm(PS3)2 / P2_1/c (14) / materials id 561232](https://mdr.nims.go.jp/datasets/b48d71d1-791e-4cd8-9d13-8f125bb637c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 = 337.429300     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 Na Sm P S   1.0    11.5458542600000005    0.0000000000000000   -0.0516726200000000     0.0000000000000000    7.2928368700000004    0.0000000000000000    -4.0197417700000004    0.0000000000000000   10.1795644299999992 Na Sm P S   4   4   8  24Direct   0.1424119700000000  0.8908031300000000  0.8733603700000000   0.1424119700000000  0.6091968700000000  0.3733603700000000   0.8575880300000001  0.3908031300000000  0.6266396300000000   0.8575880300000001  0.1091968700000000  0.1266396300000000   0.6551750100000000  0.6098899099999999  0.9122866300000000   0.6551750100000000  0.8901100900000000  0.4122866300000000   0.3448249900000000  0.1098899100000000  0.5877133700000000   0.3448249900000000  0.3901100900000000  0.0877133700000000   0.1937910000000000  0.3832956100000000  0.7463360600000000   0.8062090000000000  0.6167043900000000  0.2536639400000000   0.8062090000000000  0.8832956100000000  0.7536639400000000   0.1937910000000000  0.1167043900000000  0.2463360600000000   0.6739202100000000  0.3970145900000000  0.2516178900000000   0.3260797900000000  0.8970145899999999  0.2483821100000000   0.6739202100000000  0.1029854100000000  0.7516178900000000   0.3260797900000000  0.6029854100000001  0.7483821100000000   0.5901278500000000  0.1889081000000000  0.5621589700000000   0.9074882399999999  0.5074723700000000  0.1579555300000000   0.7838082800000000  0.2955252900000000  0.8717042100000000   0.2161917200000000  0.7044747099999999  0.1282957900000000   0.3088476600000000  0.3186645400000000  0.3516958600000000   0.5901278500000000  0.3110919000000000  0.0621589700000000   0.3088476600000000  0.1813354600000000  0.8516958600000000   0.4516143800000000  0.4755292500000000  0.6851264100000001   0.5483856200000000  0.9755292500000000  0.8148735900000000   0.7838082800000000  0.2044747100000000  0.3717042100000000   0.0925117600000000  0.4925276300000000  0.8420444700000000   0.6911523399999999  0.6813354600000000  0.6483041400000000   0.4098721500000000  0.6889081000000000  0.9378410300000000   0.1172532700000000  0.2998421800000000  0.5577737100000000   0.1172532700000000  0.2001578200000000  0.0577737100000000   0.6911523399999999  0.8186645400000000  0.1483041400000000   0.2161917200000000  0.7955252900000001  0.6282957900000000   0.8827467300000000  0.7998421800000000  0.9422262900000000   0.5483856200000000  0.5244707500000000  0.3148735900000000   0.8827467300000000  0.7001578200000000  0.4422262900000000   0.4098721500000000  0.8110919000000000  0.4378410300000000   0.4516143800000000  0.0244707500000000  0.1851264100000000   0.0925117600000000  0.0074723700000000  0.3420444700000000   0.9074882399999999  0.9925276300000000  0.6579555300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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