# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44c2023f-2a2f-465a-84b2-886b8d02c197/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 Ge19(PI)4 / P-43n (218) / materials id 23420](https://mdr.nims.go.jp/datasets/c8cf1317-0d92-4fbf-af58-2006a66127b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  38</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 I   1.0    10.5012863099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5012863099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5012863099999993 P Ge I   8  38   8Direct   0.8159957000000000  0.8159957000000000  0.8159957000000000   0.6840043000000000  0.3159957000000000  0.6840043000000000   0.6840043000000000  0.6840043000000000  0.3159957000000000   0.3159957000000000  0.6840043000000000  0.6840043000000000   0.1840043000000000  0.1840043000000000  0.8159957000000000   0.8159957000000000  0.1840043000000000  0.1840043000000000   0.1840043000000000  0.8159957000000000  0.1840043000000000   0.3159957000000000  0.3159957000000000  0.3159957000000000   0.9986215800000000  0.1185977500000000  0.3067466300000000   0.5013784200000000  0.8067466300000000  0.3814022500000000   0.5013784200000000  0.1932533700000000  0.6185977499999999   0.1932533700000000  0.3814022500000000  0.4986215800000000   0.8067466300000000  0.3814022500000000  0.5013784200000000   0.6185977499999999  0.5013784200000000  0.1932533700000000   0.3814022500000000  0.4986215800000000  0.1932533700000000   0.3067466300000000  0.9986215800000000  0.1185977500000000   0.1185977500000000  0.3067466300000000  0.9986215800000000   0.8814022500000001  0.6932533700000000  0.9986215800000000   0.3067466300000000  0.0013784200000000  0.8814022500000001   0.8814022500000001  0.3067466300000000  0.0013784200000000   0.6932533700000000  0.0013784200000000  0.1185977500000000   0.6932533700000000  0.9986215800000000  0.8814022500000001   0.1185977500000000  0.6932533700000000  0.0013784200000000   0.9986215800000000  0.8814022500000001  0.6932533700000000   0.0013784200000000  0.1185977500000000  0.6932533700000000   0.0013784200000000  0.8814022500000001  0.3067466300000000   0.3814022500000000  0.5013784200000000  0.8067466300000000   0.6185977499999999  0.4986215800000000  0.8067466300000000   0.1932533700000000  0.6185977499999999  0.5013784200000000   0.8067466300000000  0.6185977499999999  0.4986215800000000   0.4986215800000000  0.1932533700000000  0.3814022500000000   0.4986215800000000  0.8067466300000000  0.6185977499999999   0.1856485800000000  0.1856485800000000  0.1856485800000000   0.3143514200000000  0.6856485800000001  0.3143514200000000   0.3143514200000000  0.3143514200000000  0.6856485800000001   0.6856485800000001  0.3143514200000000  0.3143514200000000   0.8143514199999999  0.8143514199999999  0.1856485800000000   0.1856485800000000  0.8143514199999999  0.8143514199999999   0.8143514199999999  0.1856485800000000  0.8143514199999999   0.6856485800000001  0.6856485800000001  0.6856485800000001   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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