# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfbe4bcb-c50a-4e32-a6a2-028d4b376af5/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 AgSbPbS3 / P2_1/c (14) / materials id 605863](https://mdr.nims.go.jp/datasets/948442bb-ea09-4605-9519-d35f613e11fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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 Sb Pb S   1.0     5.6403648200000003    0.0000000000000000    0.0951359400000000     0.0000000000000000   12.0234472500000003    0.0000000000000000    -0.1157952400000000    0.0000000000000000    7.9878365300000000 Ag Sb Pb S   4   4   4  12Direct   0.2612903600000000  0.0755720600000000  0.3683112800000000   0.7387096399999999  0.9244279399999999  0.6316887200000000   0.2612903600000000  0.4244279400000000  0.8683112800000000   0.7387096399999999  0.5755720600000001  0.1316887200000000   0.2417622800000000  0.7445176300000000  0.3714104700000000   0.2417622800000000  0.7554823700000000  0.8714104700000000   0.7582377200000000  0.2554823700000000  0.6285895300000000   0.7582377200000000  0.2445176300000000  0.1285895300000000   0.7538412600000000  0.5812571799999999  0.6571149199999999   0.2461587400000000  0.4187428200000000  0.3428850800000000   0.2461587400000000  0.0812571800000000  0.8428850800000001   0.7538412600000000  0.9187428200000000  0.1571149200000000   0.2540377800000000  0.9105034100000000  0.5636094000000000   0.7435236800000000  0.4057563300000000  0.4011057900000000   0.7786436900000000  0.7819245400000000  0.8589721400000000   0.2540377800000000  0.5894965900000000  0.0636094000000000   0.2564763200000000  0.5942436700000000  0.5988942100000000   0.2564763200000000  0.9057563300000000  0.0988942100000000   0.7459622200000000  0.4105034100000000  0.9363906000000000   0.2213563100000000  0.2180754600000000  0.1410278600000000   0.7459622200000000  0.0894965900000000  0.4363906000000000   0.2213563100000000  0.2819245400000000  0.6410278600000000   0.7786436900000000  0.7180754600000000  0.3589721400000000   0.7435236800000000  0.0942436700000000  0.9011057900000000vasp-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     3     2     2 0.000 0.000 0.000