# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58d1e5a0-a450-43a7-bd74-6da18ba5d2c1/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 Ag3AsS3 / C2/c (15) / materials id 561620](https://mdr.nims.go.jp/datasets/ecf795ea-a669-4555-9477-bced2bac440c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 = 387.224500     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 Ag As S   1.0    11.7751895500000003    0.0000000000000000   -0.0112148200000000     0.0000000000000000    6.3191096000000000    0.0000000000000000    -5.7527293700000000    0.0000000000000000   15.2917672899999992 Ag As S  24   8  24Direct   0.1197586500000000  0.9520240800000001  0.2190001600000000   0.3802413500000000  0.4520240800000000  0.2809998400000000   0.3611994800000000  0.9428399100000000  0.1340323700000000   0.6388005200000000  0.0571600900000000  0.8659676300000000   0.5654796000000000  0.4235109400000000  0.9438381400000000   0.5654796000000000  0.5764890600000000  0.4438381400000000   0.8802413500000000  0.0479759200000000  0.7809998400000000   0.4345204000000000  0.4235109400000000  0.5561618600000000   0.6388005200000000  0.9428399100000000  0.3659676300000000   0.4345204000000000  0.5764890600000000  0.0561618600000000   0.6197586500000001  0.5479759199999998  0.7190001600000000   0.3611994800000000  0.0571600900000000  0.6340323700000000   0.6197586500000001  0.4520240800000000  0.2190001600000000   0.8802413500000000  0.9520240800000001  0.2809998400000000   0.8611994800000000  0.4428399100000000  0.1340323700000000   0.1388005200000000  0.5571600900000000  0.8659676300000000   0.0654796000000000  0.9235109400000000  0.9438381400000000   0.0654796000000000  0.0764890600000000  0.4438381400000000   0.3802413500000000  0.5479759199999998  0.7809998400000000   0.9345204000000000  0.9235109400000000  0.5561618600000000   0.1388005200000000  0.4428399100000000  0.3659676300000000   0.9345204000000000  0.0764890600000000  0.0561618600000000   0.1197586500000000  0.0479759200000000  0.7190001600000000   0.8611994800000000  0.5571600900000000  0.6340323700000000   0.1399301600000000  0.4323435600000000  0.0671611000000000   0.3600698400000000  0.9323435600000000  0.4328389000000000   0.6399301600000000  0.0676564400000000  0.5671611000000000   0.8600698400000000  0.5676564399999999  0.9328389000000000   0.6399301600000000  0.9323435600000000  0.0671611000000000   0.8600698400000000  0.4323435600000000  0.4328389000000000   0.1399301600000000  0.5676564399999999  0.5671611000000000   0.3600698400000000  0.0676564400000000  0.9328389000000000   0.3430775700000000  0.2931001500000000  0.4075668900000000   0.5763088500000000  0.8386621100000000  0.1780691300000000   0.6619352100000000  0.3356492200000000  0.3680685700000000   0.3380647900000000  0.3356492200000000  0.1319314300000000   0.4236911500000000  0.8386621100000000  0.3219308700000000   0.3380647900000000  0.6643507799999999  0.6319314300000001   0.6619352100000000  0.6643507799999999  0.8680685700000000   0.4236911500000000  0.1613378900000000  0.8219308700000000   0.8430775699999999  0.2068998500000000  0.9075668900000000   0.1569224300000000  0.7931001500000000  0.0924331100000000   0.6569224300000001  0.7068998500000000  0.5924331100000000   0.5763088500000000  0.1613378900000000  0.6780691300000000   0.8430775699999999  0.7931001500000000  0.4075668900000000   0.0763088500000000  0.3386621100000000  0.1780691300000000   0.1619352100000000  0.8356492200000000  0.3680685700000000   0.8380647900000000  0.8356492200000000  0.1319314300000000   0.9236911500000000  0.3386621100000000  0.3219308700000000   0.8380647900000000  0.1643507800000000  0.6319314300000001   0.1619352100000000  0.1643507800000000  0.8680685700000000   0.9236911500000000  0.6613378900000000  0.8219308700000000   0.3430775700000000  0.7068998500000000  0.9075668900000000   0.6569224300000001  0.2931001500000000  0.0924331100000000   0.1569224300000000  0.2068998500000000  0.5924331100000000   0.0763088500000000  0.6613378900000000  0.6780691300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     1 0.000 0.000 0.000