# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0be7bdc0-1a1a-4b70-9c1d-9ba1a1dc5ad2/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 Li3BiS3 / R3c (161) / materials id 753677](https://mdr.nims.go.jp/datasets/0548ea7e-6226-4f39-91cc-3d4cf66b5057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</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 Li Bi S   1.0    10.7486727700000007    0.0000000000000000    0.0000000000000000    -5.3743363799999999    9.3086236699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9828860900000000 Li Bi S  18   6  18Direct   0.3881850400000000  0.3911307700000000  0.0939650300000000   0.7215183800000000  0.6637209399999999  0.2606317000000000   0.3362790600000000  0.0577974400000000  0.2606317000000000   0.0029457300000000  0.6118149600000000  0.0939650300000000   0.6088692300000000  0.9970542700000000  0.0939650300000000   0.9422025600000000  0.2784816200000000  0.2606317000000000   0.0548517100000000  0.7244641000000001  0.4272983600000000   0.3881850400000000  0.9970542700000000  0.5939650300000000   0.0029457300000000  0.3911307700000000  0.5939650300000000   0.6696123899999999  0.9451482900000000  0.4272983600000000   0.2755359000000000  0.3303876100000000  0.4272983600000000   0.6088692300000000  0.6118149600000000  0.5939650300000000   0.7215183800000000  0.0577974400000000  0.7606317000000000   0.0548517100000000  0.3303876100000000  0.9272983600000000   0.6696123899999999  0.7244641000000001  0.9272983600000000   0.3362790600000000  0.2784816200000000  0.7606317000000000   0.9422025600000000  0.6637209399999999  0.7606317000000000   0.2755359000000000  0.9451482900000000  0.9272983600000000   0.3333333300000000  0.6666666700000000  0.1680252000000000   0.3333333300000000  0.6666666700000000  0.6680252000000000   0.0000000000000000  0.0000000000000000  0.5013585300000001   0.0000000000000000  0.0000000000000000  0.0013585300000000   0.6666666700000000  0.3333333300000000  0.8346918600000000   0.6666666700000000  0.3333333300000000  0.3346918600000000   0.1302591600000000  0.2386913000000000  0.1668885700000000   0.4635924900000000  0.5582345200000001  0.3335552400000000   0.0946420300000000  0.5364075100000000  0.3335552400000000   0.7613087000000001  0.8915678499999999  0.1668885700000000   0.4417654800000000  0.9053579700000000  0.3335552400000000   0.1084321500000000  0.8697408400000000  0.1668885700000000   0.7969258200000000  0.5720246400000000  0.5002219000000000   0.1302591600000000  0.8915678499999999  0.6668885700000000   0.7613087000000001  0.8697408400000000  0.6668885700000000   0.4279753600000000  0.2249011900000000  0.5002219000000000   0.1084321500000000  0.2386913000000000  0.6668885700000000   0.7750988100000000  0.2030741800000000  0.5002219000000000   0.4635924900000000  0.9053579700000000  0.8335552400000000   0.7969258200000000  0.2249011900000000  0.0002219000000000   0.4279753600000000  0.2030741800000000  0.0002219000000000   0.0946420300000000  0.5582345200000001  0.8335552400000000   0.7750988100000000  0.5720246400000000  0.0002219000000000   0.4417654800000000  0.5364075100000000  0.8335552400000000vasp-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     2     2     2 0.000 0.000 0.000