# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f34b85e5-a8bf-4c48-9c50-f5537f604551/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 CsAg2AsS3 / P2_1/c (14) / materials id 866615](https://mdr.nims.go.jp/datasets/f2488d1d-6965-41d1-821a-40809e54d003)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Ag As S   1.0     9.8829239100000006    0.0000000000000000    0.1694380000000000     0.0000000000000000    8.2356934499999994    0.0000000000000000    -2.7458264899999998    0.0000000000000000    8.7106266800000007 Cs Ag As S   4   8   4  12Direct   0.0816458100000000  0.0684929700000000  0.7502757600000001   0.9183541900000000  0.5684929700000000  0.7497242399999999   0.9183541900000000  0.9315070300000000  0.2497242400000000   0.0816458100000000  0.4315070300000000  0.2502757600000000   0.4461854000000000  0.2384140000000000  0.0661751300000000   0.5538145999999999  0.7384140000000000  0.4338248700000000   0.5538145999999999  0.7615860000000000  0.9338248700000000   0.4461854000000000  0.2615860000000000  0.5661751300000000   0.6731707000000000  0.0240011200000000  0.7856130400000000   0.3268293000000000  0.5240011200000000  0.7143869600000000   0.3268293000000000  0.9759988800000000  0.2143869600000000   0.6731707000000000  0.4759988800000000  0.2856130400000000   0.3475236500000000  0.8636855500000000  0.5537750699999999   0.6524763499999999  0.3636855500000000  0.9462249300000000   0.6524763499999999  0.1363144500000000  0.4462249300000000   0.3475236500000000  0.6363144500000000  0.0537750700000000   0.4295030200000000  0.9875367600000000  0.7910405400000000   0.5704969799999999  0.4875367600000000  0.7089594600000000   0.5704969799999999  0.0124632400000000  0.2089594600000000   0.4295030200000000  0.5124632400000000  0.2910405400000000   0.8410946200000000  0.2192109900000000  0.9392841100000000   0.1589053800000000  0.7192109900000000  0.5607158900000000   0.1589053800000000  0.7807890100000000  0.0607158900000000   0.8410946200000000  0.2807890100000000  0.4392841100000000   0.2482409700000000  0.0966414700000000  0.4310020600000000   0.7517590300000000  0.5966414700000000  0.0689979400000000   0.7517590300000000  0.9033585300000000  0.5689979400000000   0.2482409700000000  0.4033585300000000  0.9310020600000000vasp-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     2     2 0.000 0.000 0.000