# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5c978e1-7566-4afa-881c-3242a55b1045/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 Li3NbS4 / I-43m (217) / materials id 769032](https://mdr.nims.go.jp/datasets/5315b59c-78b0-4eed-bb53-f847f73612a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  32</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 Nb S   1.0    10.1975651299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1975651299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1975651299999992 Li Nb S  24   8  32Direct   0.8693661400000000  0.3684007800000000  0.6315992200000000   0.8684007800000000  0.3693661400000000  0.1315992200000000   0.1315992200000000  0.6306338600000000  0.1315992200000000   0.1306338600000000  0.3684007800000000  0.3684007800000000   0.1315992200000000  0.1315992200000000  0.6306338600000000   0.1315992200000000  0.8684007800000000  0.3693661400000000   0.3684007800000000  0.3684007800000000  0.1306338600000000   0.3684007800000000  0.6315992200000000  0.8693661400000000   0.3693661400000000  0.1315992200000000  0.8684007800000000   0.3684007800000000  0.1306338600000000  0.3684007800000000   0.6315992200000000  0.8693661400000000  0.3684007800000000   0.6306338600000000  0.1315992200000000  0.1315992200000000   0.3693661400000000  0.8684007800000000  0.1315992200000000   0.3684007800000000  0.8693661400000000  0.6315992200000000   0.6315992200000000  0.1306338600000000  0.6315992200000000   0.6306338600000000  0.8684007800000000  0.8684007800000000   0.6315992200000000  0.6315992200000000  0.1306338600000000   0.6315992200000000  0.3684007800000000  0.8693661400000000   0.8684007800000000  0.8684007800000000  0.6306338600000000   0.8684007800000000  0.1315992200000000  0.3693661400000000   0.8693661400000000  0.6315992200000000  0.3684007800000000   0.8684007800000000  0.6306338600000000  0.8684007800000000   0.1315992200000000  0.3693661400000000  0.8684007800000000   0.1306338600000000  0.6315992200000000  0.6315992200000000   0.6411927300000000  0.3588072700000000  0.3588072700000000   0.1411927300000000  0.1411927300000000  0.1411927300000000   0.3588072700000000  0.6411927300000000  0.3588072700000000   0.3588072700000000  0.3588072700000000  0.6411927300000000   0.1411927300000000  0.8588072700000000  0.8588072700000000   0.6411927300000000  0.6411927300000000  0.6411927300000000   0.8588072700000000  0.1411927300000000  0.8588072700000000   0.8588072700000000  0.8588072700000000  0.1411927300000000   0.8670128800000000  0.3801228000000000  0.3801228000000000   0.3801228000000000  0.6198772000000000  0.1329871200000000   0.8857521400000000  0.1142478600000000  0.1142478600000000   0.1142478600000000  0.8857521400000000  0.1142478600000000   0.1142478600000000  0.1142478600000000  0.8857521400000000   0.1198772000000000  0.1198772000000000  0.3670128800000000   0.1198772000000000  0.3670128800000000  0.1198772000000000   0.6198772000000000  0.1329871200000000  0.3801228000000000   0.6329871200000000  0.1198772000000000  0.8801228000000000   0.3670128800000000  0.1198772000000000  0.1198772000000000   0.3801228000000000  0.8670128800000000  0.3801228000000000   0.8801228000000000  0.6329871200000000  0.1198772000000000   0.3801228000000000  0.3801228000000000  0.8670128800000000   0.3857521400000000  0.3857521400000000  0.3857521400000000   0.1198772000000000  0.8801228000000000  0.6329871200000000   0.1329871200000000  0.3801228000000000  0.6198772000000000   0.3670128800000000  0.8801228000000000  0.8801228000000000   0.8801228000000000  0.1198772000000000  0.6329871200000000   0.3857521400000000  0.6142478600000000  0.6142478600000000   0.6142478600000000  0.3857521400000000  0.6142478600000000   0.6142478600000000  0.6142478600000000  0.3857521400000000   0.6198772000000000  0.6198772000000000  0.8670128800000000   0.6198772000000000  0.8670128800000000  0.6198772000000000   0.1198772000000000  0.6329871200000000  0.8801228000000000   0.1329871200000000  0.6198772000000000  0.3801228000000000   0.8670128800000000  0.6198772000000000  0.6198772000000000   0.8801228000000000  0.3670128800000000  0.8801228000000000   0.3801228000000000  0.1329871200000000  0.6198772000000000   0.8801228000000000  0.8801228000000000  0.3670128800000000   0.8857521400000000  0.8857521400000000  0.8857521400000000   0.6198772000000000  0.3801228000000000  0.1329871200000000   0.6329871200000000  0.8801228000000000  0.1198772000000000vasp-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