# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5e22124-4a19-4dac-a7f2-a9ed2745fccf/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 SrLi(BS2)3 / Cc (9) / materials id 558219](https://mdr.nims.go.jp/datasets/ae96db2f-faf7-4510-b645-b83afd755f25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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 = 648.744200     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 Sr Li B S   1.0    14.8942358000000006    0.0000000000000000    0.0757309200000000     0.0000000000000000    8.6520294199999999    0.0000000000000000    -3.6017511799999999    0.0000000000000000    6.9550792399999999 Sr Li B S   4   4  12  24Direct   0.2602655600000000  0.8810919699999999  0.0254694100000000   0.2602655600000000  0.1189080300000000  0.5254694100000000   0.7602655600000000  0.3810919700000000  0.0254694100000000   0.7602655600000000  0.6189080300000001  0.5254694100000000   0.5980650100000000  0.8921358200000000  0.0642477300000000   0.5980650100000000  0.1078641800000000  0.5642477299999999   0.0980650100000000  0.3921358200000000  0.0642477300000000   0.0980650100000000  0.6078641800000000  0.5642477299999999   0.0215405300000000  0.9918147200000000  0.0614329800000000   0.7984983200000000  0.9610003300000000  0.9566344500000000   0.7984983200000000  0.0389996700000000  0.4566344500000000   0.4248642900000000  0.1773309000000000  0.9726161600000000   0.0215405300000000  0.0081852800000000  0.5614329800000000   0.4248642900000000  0.8226690999999999  0.4726161600000000   0.5215405300000000  0.4918147200000000  0.0614329800000000   0.2984983200000000  0.4610003300000000  0.9566344500000000   0.2984983200000000  0.5389996699999999  0.4566344500000000   0.9248642900000000  0.6773309000000001  0.9726161600000000   0.5215405300000000  0.5081852800000000  0.5614329800000000   0.9248642900000000  0.3226691000000000  0.4726161600000000   0.4208109500000000  0.0205740500000000  0.4065814700000000   0.9045490100000000  0.0896575300000000  0.0140440900000000   0.6844220100000000  0.9490141100000000  0.4224962500000000   0.3012853500000000  0.2518726900000000  0.9269043100000000   0.1288433900000000  0.8922115100000000  0.6009803800000000   0.3012853500000000  0.7481273100000000  0.4269043100000000   0.4208109500000000  0.9794259500000000  0.9065814700000000   0.6844220100000000  0.0509858900000000  0.9224962500000000   0.5419256000000000  0.2847076500000000  0.0671027500000000   0.5419256000000000  0.7152923500000000  0.5671027500000000   0.9045490100000000  0.9103424700000000  0.5140440900000001   0.1288433900000000  0.1077884900000000  0.1009803800000000   0.9208109500000000  0.5205740500000000  0.4065814700000000   0.4045490100000000  0.5896575300000000  0.0140440900000000   0.1844220100000000  0.4490141100000000  0.4224962500000000   0.8012853500000000  0.7518726900000000  0.9269043100000000   0.6288433900000000  0.3922115100000000  0.6009803800000000   0.8012853500000000  0.2481273100000000  0.4269043100000000   0.9208109500000000  0.4794259500000000  0.9065814700000000   0.1844220100000000  0.5509858900000000  0.9224962500000000   0.0419256000000000  0.7847076500000000  0.0671027500000000   0.0419256000000000  0.2152923500000000  0.5671027500000000   0.4045490100000000  0.4103424700000000  0.5140440900000001   0.6288433900000000  0.6077884900000000  0.1009803800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     2     3 0.000 0.000 0.000