# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/41355092-1fd0-4645-b93c-cd98b80908ea/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 Ag3Ge5P6 / I-43m (217) / materials id 17862](https://mdr.nims.go.jp/datasets/74c5991a-3fbb-4ea4-a64c-68a4a22debc6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  12</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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/POSCAR-unitcell P Ge Ag   1.0    10.2257446099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2257446099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2257446099999996 P Ge Ag  24  20  12Direct   0.6427213800000000  0.8710359500000000  0.8710359500000000   0.3710359500000000  0.8572786200000000  0.6289640500000000   0.3710359500000000  0.6289640500000000  0.8572786200000000   0.6289640500000000  0.6289640500000000  0.1427213800000000   0.6289640500000000  0.1427213800000000  0.6289640500000000   0.8710359500000000  0.6427213800000000  0.8710359500000000   0.8710359500000000  0.8710359500000000  0.6427213800000000   0.3572786200000000  0.1289640500000000  0.8710359500000000   0.3572786200000000  0.8710359500000000  0.1289640500000000   0.1427213800000000  0.6289640500000000  0.6289640500000000   0.6289640500000000  0.3710359500000000  0.8572786200000000   0.6289640500000000  0.8572786200000000  0.3710359500000000   0.1427213800000000  0.3710359500000000  0.3710359500000000   0.8710359500000000  0.3572786200000000  0.1289640500000000   0.8710359500000000  0.1289640500000000  0.3572786200000000   0.1289640500000000  0.1289640500000000  0.6427213800000000   0.1289640500000000  0.6427213800000000  0.1289640500000000   0.3710359500000000  0.1427213800000000  0.3710359500000000   0.3710359500000000  0.3710359500000000  0.1427213800000000   0.8572786200000000  0.6289640500000000  0.3710359500000000   0.8572786200000000  0.3710359500000000  0.6289640500000000   0.6427213800000000  0.1289640500000000  0.1289640500000000   0.1289640500000000  0.8710359500000000  0.3572786200000000   0.1289640500000000  0.3572786200000000  0.8710359500000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7081284200000000  0.7081284200000000  0.7081284200000000   0.2918715800000000  0.2918715800000000  0.7081284200000000   0.7918715800000000  0.2081284200000000  0.7918715800000000   0.2081284200000000  0.7918715800000000  0.7918715800000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2081284200000000  0.2081284200000000  0.2081284200000000   0.7918715800000000  0.7918715800000000  0.2081284200000000   0.2918715800000000  0.7081284200000000  0.2918715800000000   0.7081284200000000  0.2918715800000000  0.2918715800000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3035082700000000   0.1964917300000000  0.0000000000000000  0.0000000000000000   0.8035082700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6964917300000000  0.5000000000000000   0.5000000000000000  0.3035082700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6964917300000000   0.0000000000000000  0.0000000000000000  0.8035082700000000   0.6964917300000000  0.5000000000000000  0.5000000000000000   0.3035082700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1964917300000000  0.0000000000000000   0.0000000000000000  0.8035082700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1964917300000000vasp-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     2 0.000 0.000 0.000