# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/109307d7-be8f-42d6-85e3-262a1c0e2cf1/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 CsGeI3 / R3m (160) / materials id 28377](https://mdr.nims.go.jp/datasets/8fe712b0-340c-4e7a-b5ef-36c7e335beb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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/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 Ge I Cs   1.0     8.2494238499999994    0.0000000000000000    0.0000000000000000    -4.1247119300000001    7.1442106299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2980674400000005 Ge I Cs   3   9   3Direct   0.0000000000000000  0.0000000000000000  0.4754051600000000   0.6666666700000000  0.3333333300000000  0.8087385000000000   0.3333333300000000  0.6666666700000000  0.1420718300000000   0.1680987400000000  0.8319012600000000  0.3370647000000000   0.1680987400000000  0.3361974900000000  0.3370647000000000   0.6638025100000000  0.8319012600000000  0.3370647000000000   0.8347654100000000  0.1652345900000000  0.6703980400000000   0.8347654100000000  0.6695308200000001  0.6703980400000000   0.3304691800000000  0.1652345900000000  0.6703980400000000   0.5014320799999998  0.4985679200000000  0.0037313700000000   0.5014320799999998  0.0028641600000000  0.0037313700000000   0.9971358400000000  0.4985679200000000  0.0037313700000000   0.0000000000000000  0.0000000000000000  0.0014007400000000   0.6666666700000000  0.3333333300000000  0.3347340700000000   0.3333333300000000  0.6666666700000000  0.6680674099999999vasp-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     3     3     2 0.000 0.000 0.000