# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84790c99-6c72-4047-bb30-ab57c57b25b7/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 Y2S3 / P2_1/m (11) / materials id 541289](https://mdr.nims.go.jp/datasets/85a04c90-c4d7-4896-87ae-60beff78d6c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  54</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y S   1.0    10.0917767400000002    0.0000000000000000    0.0004903300000000     0.0000000000000000    3.9799112800000001    0.0000000000000000    -2.6227599800000001    0.0000000000000000   17.1921282799999986 Y S  12  18Direct   0.1895339900000000  0.7500000000000000  0.0213780800000000   0.8104660100000000  0.2500000000000000  0.9786219200000000   0.1242739500000000  0.7500000000000000  0.4301518600000000   0.8757260500000000  0.2500000000000000  0.5698481399999999   0.8306508300000000  0.7500000000000000  0.7808082600000000   0.1693491700000000  0.2500000000000000  0.2191917400000000   0.1882629200000000  0.7500000000000000  0.7205103700000000   0.8117370800000000  0.2500000000000000  0.2794896300000000   0.4847726100000000  0.7500000000000000  0.3981201400000000   0.5152273900000000  0.2500000000000000  0.6018798599999999   0.5496937900000001  0.7500000000000000  0.1150999000000000   0.4503062100000000  0.2500000000000000  0.8849001000000000   0.0531352500000000  0.7500000000000000  0.5750866200000000   0.9468647500000000  0.2500000000000000  0.4249133800000000   0.2666261900000000  0.7500000000000000  0.8737865400000000   0.7333738100000000  0.2500000000000000  0.1262134600000000   0.6143932800000000  0.7500000000000000  0.9660892900000000   0.3856067200000000  0.2500000000000000  0.0339107100000000   0.6361447400000000  0.7500000000000000  0.2806557300000000   0.3638552600000000  0.2500000000000000  0.7193442700000000   0.0063352700000000  0.7500000000000000  0.2681097000000000   0.9936647300000000  0.2500000000000000  0.7318903000000000   0.7120401900000000  0.7500000000000000  0.6294866299999999   0.2879598100000000  0.2500000000000000  0.3705133700000000   0.9524012900000000  0.7500000000000000  0.9240132100000000   0.0475987100000000  0.2500000000000000  0.0759867900000000   0.3200660000000000  0.7500000000000000  0.1831847100000000   0.6799340000000000  0.2500000000000000  0.8168152900000000   0.3675311200000000  0.7500000000000000  0.5324342100000000   0.6324688800000000  0.2500000000000000  0.4675657900000000vasp-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     5     1 0.000 0.000 0.000