# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70aa665e-2c44-4022-af09-f0c0be6efa29/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 Pr3AgGeS7 / P6_3 (173) / materials id 862792](https://mdr.nims.go.jp/datasets/86dac3a5-c413-42a6-a631-cdcd080d92e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</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 = 403.382200     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 = 403.382200     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 Pr Ag Ge S   1.0    10.2341586000000007    0.0000000000000000    0.0000000000000000    -5.1170792799999996    8.8630413299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7704077099999997 Pr Ag Ge S   6   2   2  14Direct   0.7666565400000001  0.1256190900000000  0.2575828100000000   0.2333434600000000  0.8743809100000000  0.7575828099999999   0.8743809100000000  0.6410374599999999  0.2575828100000000   0.3589625400000000  0.2333434600000000  0.2575828100000000   0.6410374599999999  0.7666565400000001  0.7575828099999999   0.1256190900000000  0.3589625400000000  0.7575828099999999   0.0000000000000000  0.0000000000000000  0.2969279900000000   0.0000000000000000  0.0000000000000000  0.7969279900000000   0.6666666700000000  0.3333333300000000  0.6755640800000000   0.3333333300000000  0.6666666700000000  0.1755640800000000   0.6666666700000000  0.3333333300000000  0.0545565600000000   0.3333333300000000  0.6666666700000000  0.5545565600000000   0.8941396200000000  0.4138258900000000  0.5194827799999999   0.1058603800000000  0.5861741100000000  0.0194827800000000   0.5861741100000000  0.4803137500000000  0.5194827799999999   0.5196862500000000  0.1058603800000000  0.5194827799999999   0.4803137500000000  0.8941396200000000  0.0194827800000000   0.4138258900000000  0.5196862500000000  0.0194827800000000   0.8251830800000000  0.0941068700000000  0.7708928600000000   0.1748169200000000  0.9058931300000000  0.2708928600000000   0.9058931300000000  0.7310762100000000  0.7708928600000000   0.2689237900000000  0.1748169200000000  0.7708928600000000   0.7310762100000000  0.8251830800000000  0.2708928600000000   0.0941068700000000  0.2689237900000000  0.2708928600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3 0.000 0.000 0.000