# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61b94a7d-68a9-447c-a21f-115df6864d04/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 Ba2In2S5 / Pbca (61) / materials id 22841](https://mdr.nims.go.jp/datasets/9a591fb6-bba1-45e3-aa99-5fa7d7356ddd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S In Ba   1.0    11.7819299599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0700344899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6504272600000007 S In Ba  40  16  16Direct   0.7620254399999999  0.4571632800000000  0.8551331700000000   0.2620254400000000  0.0428367200000000  0.1448668300000000   0.7379745600000001  0.5428367200000002  0.3551331700000000   0.2379745600000000  0.9571632799999999  0.6448668300000000   0.2379745600000000  0.5428367200000002  0.1448668300000000   0.7379745600000001  0.9571632799999999  0.8551331700000000   0.2620254400000000  0.4571632800000000  0.6448668300000000   0.7620254399999999  0.0428367200000000  0.3551331700000000   0.2422337300000000  0.7888376600000000  0.9875374400000000   0.7422337299999999  0.7111623400000000  0.0124625600000000   0.2577662700000000  0.2111623400000000  0.4875374400000000   0.7577662700000000  0.2888376600000000  0.5124625600000000   0.7577662700000000  0.2111623400000000  0.0124625600000000   0.2577662700000000  0.2888376600000000  0.9875374400000000   0.7422337299999999  0.7888376600000000  0.5124625600000000   0.2422337300000000  0.7111623400000000  0.4875374400000000   0.4319881000000000  0.5728573000000000  0.8921570599999999   0.0009889100000000  0.2738078800000000  0.7182416600000000   0.9319881000000000  0.9271427000000000  0.1078429400000000   0.5680119000000000  0.0728573000000000  0.6078429400000001   0.5680119000000000  0.4271427000000000  0.1078429400000000   0.0680119000000000  0.0728573000000000  0.8921570599999999   0.9319881000000000  0.5728573000000000  0.6078429400000001   0.4319881000000000  0.9271427000000000  0.3921570600000000   0.9079109900000000  0.0253276500000000  0.6235100900000000   0.4079109900000000  0.4746723500000000  0.3764899100000000   0.5920890100000000  0.9746723500000000  0.1235100900000000   0.0920890100000000  0.5253276499999999  0.8764899100000000   0.0920890100000000  0.9746723500000000  0.3764899100000000   0.5920890100000000  0.5253276499999999  0.6235100900000000   0.4079109900000000  0.0253276500000000  0.8764899100000000   0.9079109900000000  0.4746723500000000  0.1235100900000000   0.0009889100000000  0.2261921200000000  0.2182416600000000   0.5009889100000000  0.2738078800000000  0.7817583400000000   0.4990110900000000  0.7738078800000000  0.7182416600000000   0.9990110900000000  0.7261921200000000  0.2817583400000000   0.9990110900000000  0.7738078800000000  0.7817583400000000   0.4990110900000000  0.7261921200000000  0.2182416600000000   0.5009889100000000  0.2261921200000000  0.2817583400000000   0.0680119000000000  0.4271427000000000  0.3921570600000000   0.5581608300000001  0.4490907500000000  0.8032445300000000   0.0581608300000000  0.0509092500000000  0.1967554700000000   0.9418391699999999  0.5509092500000000  0.3032445300000000   0.4418391700000000  0.9490907500000000  0.6967554700000000   0.4418391700000000  0.5509092500000000  0.1967554700000000   0.9418391699999999  0.9490907500000000  0.8032445300000000   0.0581608300000000  0.4490907500000000  0.6967554700000000   0.5581608300000001  0.0509092500000000  0.3032445300000000   0.7733238300000000  0.0273911300000000  0.0350891500000000   0.2733238300000000  0.4726088700000000  0.9649108500000000   0.7266761700000000  0.9726088700000000  0.5350891500000000   0.2266761700000000  0.5273911300000000  0.4649108500000000   0.2266761700000000  0.9726088700000000  0.9649108500000000   0.7266761700000000  0.5273911300000000  0.0350891500000000   0.2733238300000000  0.0273911300000000  0.4649108500000000   0.7733238300000000  0.4726088700000000  0.5350891500000000   0.7512576100000000  0.6913154800000000  0.7546691400000000   0.2512576100000000  0.8086845200000000  0.2453308600000000   0.7487423900000000  0.3086845200000000  0.2546691400000000   0.2487423900000000  0.1913154800000000  0.7453308599999999   0.2487423900000000  0.3086845200000000  0.2453308600000000   0.7487423900000000  0.1913154800000000  0.7546691400000000   0.2512576100000000  0.6913154800000000  0.7453308599999999   0.7512576100000000  0.8086845200000000  0.2546691400000000   0.5058309400000001  0.8076335200000000  0.9716620800000000   0.0058309400000000  0.6923664800000000  0.0283379200000000   0.9941690600000000  0.1923664800000000  0.4716620800000000   0.4941690600000000  0.3076335200000000  0.5283379200000000   0.4941690600000000  0.1923664800000000  0.0283379200000000   0.9941690600000000  0.3076335200000000  0.9716620800000000   0.0058309400000000  0.8076335200000000  0.5283379200000000   0.5058309400000001  0.6923664800000000  0.4716620800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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