# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9287e3fd-2236-470b-8f90-902a687b08a8/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 Na3GaS3 / P2_1/c (14) / materials id 561130](https://mdr.nims.go.jp/datasets/5e2a1fce-dcf8-4fa2-9cc6-46162d53b29f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 Ga S   1.0    13.5424907799999996    0.0000000000000000   -0.0723580700000000     0.0000000000000000   12.0273277000000007    0.0000000000000000    -1.1396491900000001    0.0000000000000000    7.5412055899999997 Na Ga S  24   8  24Direct   0.5159248800000000  0.2478008600000000  0.9961183200000000   0.7400166500000001  0.6959524900000000  0.5496876900000001   0.5159248800000000  0.2521991400000000  0.4961183200000000   0.9756269000000000  0.7303747700000001  0.4206687000000000   0.8695607100000000  0.0884257700000000  0.3900487200000000   0.1304392900000000  0.5884257700000000  0.1099512800000000   0.2549091000000000  0.6674074000000000  0.5062534300000000   0.4840751200000000  0.7521991400000000  0.0038816800000000   0.2599833500000000  0.3040475100000000  0.4503123100000000   0.1304392900000000  0.9115742300000000  0.6099512800000000   0.0243731000000000  0.2696252300000000  0.5793313000000000   0.7450909000000000  0.3325926000000000  0.4937465700000000   0.7400166500000001  0.8040475100000000  0.0496876900000000   0.2599833500000000  0.1959524900000000  0.9503123100000000   0.6946755000000000  0.5146797900000000  0.0825501200000000   0.8695607100000000  0.4115742300000000  0.8900487200000000   0.3053245000000000  0.0146797900000000  0.4174498800000000   0.6946755000000000  0.9853202100000000  0.5825501200000001   0.0243731000000000  0.2303747700000000  0.0793313000000000   0.2549091000000000  0.8325926000000000  0.0062534300000000   0.4840751200000000  0.7478008600000000  0.5038816800000000   0.3053245000000000  0.4853202100000000  0.9174498799999999   0.7450909000000000  0.1674074000000000  0.9937465700000000   0.9756269000000000  0.7696252299999999  0.9206687000000000   0.4260539700000000  0.4940486600000000  0.3191262200000000   0.9349497500000000  0.0225466600000000  0.8137380700000000   0.5739460300000000  0.5059513400000000  0.6808737800000000   0.4260539700000000  0.0059513400000000  0.8191262200000000   0.0650502500000000  0.5225466600000002  0.6862619300000000   0.9349497500000000  0.4774533400000000  0.3137380700000000   0.0650502500000000  0.9774533399999999  0.1862619300000000   0.5739460300000000  0.9940486600000000  0.1808737800000000   0.1305775400000000  0.8124513600000001  0.2655500500000000   0.6518373100000000  0.3561871100000000  0.8083908200000001   0.5992326600000000  0.5081996700000000  0.3830717400000000   0.8694224600000000  0.3124513600000000  0.2344499500000000   0.4007673400000000  0.4918003300000000  0.6169282600000000   0.8928918100000000  0.5326648400000000  0.5859642300000000   0.1071081900000000  0.4673351600000000  0.4140357700000000   0.4007673400000000  0.0081996700000000  0.1169282600000000   0.8928918100000000  0.9673351600000000  0.0859642300000000   0.1305775400000000  0.6875486399999999  0.7655500500000000   0.6201581500000000  0.8308532100000000  0.3072928100000000   0.3798418500000000  0.1691467900000000  0.6927071899999999   0.8694224600000000  0.1875486400000000  0.7344499500000000   0.8885446800000000  0.6099806800000001  0.1112414000000000   0.6518373100000000  0.1438128900000000  0.3083908200000000   0.5992326600000000  0.9918003300000000  0.8830717400000000   0.8885446800000000  0.8900193199999999  0.6112413999999999   0.1114553200000000  0.3900193200000000  0.8887586000000000   0.1071081900000000  0.0326648400000000  0.9140357700000000   0.3481626900000000  0.6438128900000000  0.1916091800000000   0.6201581500000000  0.6691467900000000  0.8072928100000000   0.1114553200000000  0.1099806800000000  0.3887586000000000   0.3481626900000000  0.8561871100000000  0.6916091799999999   0.3798418500000000  0.3308532100000000  0.1927071900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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