# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f72e63f-9acc-4d2d-9986-3b2ff5d7a58a/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(PBr)4 / P-43n (218) / materials id 27625](https://mdr.nims.go.jp/datasets/9915ce9a-8142-462d-be03-17663bc0e3ea)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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/POSCAR-unitcell P Ge Br   1.0    10.3925674400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3925674400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3925674400000005 P Ge Br   8  38   8Direct   0.3159590500000000  0.3159590500000000  0.3159590500000000   0.1840409500000000  0.8159590500000000  0.1840409500000000   0.1840409500000000  0.1840409500000000  0.8159590500000000   0.8159590500000000  0.1840409500000000  0.1840409500000000   0.6840409500000000  0.6840409500000000  0.3159590500000000   0.3159590500000000  0.6840409500000000  0.6840409500000000   0.6840409500000000  0.3159590500000000  0.6840409500000000   0.8159590500000000  0.8159590500000000  0.8159590500000000   0.4982365800000000  0.6181343300000000  0.8074291400000000   0.0017634200000000  0.3074291400000000  0.8818656700000000   0.0017634200000000  0.6925708600000000  0.1181343300000000   0.6925708600000000  0.8818656700000000  0.9982365800000000   0.3074291400000000  0.8818656700000000  0.0017634200000000   0.1181343300000000  0.0017634200000000  0.6925708600000000   0.8818656700000000  0.9982365800000000  0.6925708600000000   0.8074291400000000  0.4982365800000000  0.6181343300000000   0.6181343300000000  0.8074291400000000  0.4982365800000000   0.3818656700000000  0.1925708600000000  0.4982365800000000   0.8074291400000000  0.5017634200000001  0.3818656700000000   0.3818656700000000  0.8074291400000000  0.5017634200000001   0.1925708600000000  0.5017634200000001  0.6181343300000000   0.1925708600000000  0.4982365800000000  0.3818656700000000   0.6181343300000000  0.1925708600000000  0.5017634200000001   0.4982365800000000  0.3818656700000000  0.1925708600000000   0.5017634200000001  0.6181343300000000  0.1925708600000000   0.5017634200000001  0.3818656700000000  0.8074291400000000   0.8818656700000000  0.0017634200000000  0.3074291400000000   0.1181343300000000  0.9982365800000000  0.3074291400000000   0.6925708600000000  0.1181343300000000  0.0017634200000000   0.3074291400000000  0.1181343300000000  0.9982365800000000   0.9982365800000000  0.6925708600000000  0.8818656700000000   0.9982365800000000  0.3074291400000000  0.1181343300000000   0.6850677600000000  0.6850677600000000  0.6850677600000000   0.8149322400000000  0.1850677600000000  0.8149322400000000   0.8149322400000000  0.8149322400000000  0.1850677600000000   0.1850677600000000  0.8149322400000000  0.8149322400000000   0.3149322400000000  0.3149322400000000  0.6850677600000000   0.6850677600000000  0.3149322400000000  0.3149322400000000   0.3149322400000000  0.6850677600000000  0.3149322400000000   0.1850677600000000  0.1850677600000000  0.1850677600000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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