# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/100f389f-30a4-4e24-89be-bcf9638710c5/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 K3Sm(AsS4)2 / C2/c (15) / materials id 560964](https://mdr.nims.go.jp/datasets/0fa5a398-2f55-4360-a8fa-1ca8ccfdc49c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 = 375.246300     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 K Sm As S   1.0    10.3525662500000006    0.0000000000000000   -0.0305541400000000     0.0000000000000000   18.8374069499999983    0.0000000000000000    -4.1318655199999998    0.0000000000000000    7.9337961600000000 K Sm As S  12   4   8  32Direct   0.5000000000000000  0.4954133000000000  0.7500000000000000   0.0000000000000000  0.2582727400000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2417272600000000  0.7500000000000000   0.0000000000000000  0.0045867000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.9954132999999999  0.7500000000000000   0.5000000000000000  0.7582727400000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7417272600000000  0.7500000000000000   0.5000000000000000  0.5045867000000002  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2568017200000000  0.2500000000000000   0.0000000000000000  0.2431982800000000  0.7500000000000000   0.0000000000000000  0.7568017200000000  0.2500000000000000   0.5000000000000000  0.7431982800000000  0.7500000000000000   0.2168740300000000  0.1240118000000000  0.1008239400000000   0.7168740300000001  0.3759882000000000  0.6008239399999999   0.7831259699999999  0.1240118000000000  0.3991760600000000   0.2831259700000000  0.3759882000000000  0.8991760600000001   0.7168740300000001  0.6240118000000000  0.1008239400000000   0.2168740300000000  0.8759882000000000  0.6008239399999999   0.2831259700000000  0.6240118000000000  0.3991760600000000   0.7831259699999999  0.8759882000000000  0.8991760600000001   0.7470292500000000  0.0120584500000000  0.3733711100000000   0.5172662400000000  0.3560629700000000  0.0259068800000000   0.6837827700000000  0.1779345300000000  0.1558104700000000   0.2470292500000000  0.4879415500000000  0.8733711100000000   0.0172662400000000  0.1439370300000000  0.5259068800000000   0.1837827700000000  0.3220654700000000  0.6558104700000000   0.7014945400000000  0.1734952800000000  0.5597890500000000   0.2014945400000000  0.3265047200000000  0.0597890500000000   0.8162172300000000  0.3220654700000000  0.8441895300000000   0.7985054600000000  0.3265047200000000  0.4402109500000000   0.2985054600000000  0.1734952800000000  0.9402109500000000   0.3162172300000000  0.1779345300000000  0.3441895300000000   0.7529707500000000  0.4879415500000000  0.6266288900000000   0.2529707500000000  0.0120584500000000  0.1266288900000000   0.4827337600000000  0.3560629700000000  0.4740931200000000   0.9827337600000000  0.1439370300000000  0.9740931200000000   0.2470292500000000  0.5120584500000001  0.3733711100000000   0.0172662400000000  0.8560629700000000  0.0259068800000000   0.1837827700000000  0.6779345299999999  0.1558104700000000   0.7470292500000000  0.9879415499999999  0.8733711100000000   0.5172662400000000  0.6439370300000000  0.5259068800000000   0.6837827700000000  0.8220654700000000  0.6558104700000000   0.2014945400000000  0.6734952800000000  0.5597890500000000   0.7014945400000000  0.8265047200000000  0.0597890500000000   0.3162172300000000  0.8220654700000000  0.8441895300000000   0.2985054600000000  0.8265047200000000  0.4402109500000000   0.7985054600000000  0.6734952800000000  0.9402109500000000   0.8162172300000000  0.6779345299999999  0.3441895300000000   0.2529707500000000  0.9879415499999999  0.6266288900000000   0.7529707500000000  0.5120584500000001  0.1266288900000000   0.9827337600000000  0.8560629700000000  0.4740931200000000   0.4827337600000000  0.6439370300000000  0.9740931200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2 0.000 0.000 0.000