# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bf79777-a63e-4a67-8a64-ec9e77fe7ae1/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 SrCaGe / Pnma (62) / materials id 12418](https://mdr.nims.go.jp/datasets/7d8e5728-e82b-46d8-9554-d6ca46c19eb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Ca Ge Sr   1.0     8.0037068100000006    0.0000000000000000    0.0000000000000000    -0.0000000000000000    4.9184580000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0130484200000005 Ca Ge Sr   4   4   4Direct   0.8514033800000000  0.7500000000000000  0.0747728500000000   0.1485966200000000  0.2500000000000000  0.9252271500000000   0.3514033800000000  0.7500000000000000  0.4252271500000000   0.6485966200000000  0.2500000000000000  0.5747728500000000   0.2314668500000000  0.7500000000000000  0.1045762700000000   0.2685331500000000  0.2500000000000000  0.6045762700000000   0.7685331500000000  0.2500000000000000  0.8954237300000000   0.7314668500000000  0.7500000000000000  0.3954237300000000   0.5216513100000000  0.2500000000000000  0.1800758700000000   0.0216513100000000  0.2500000000000000  0.3199241300000000   0.9783486900000000  0.7500000000000000  0.6800758700000000   0.4783486900000000  0.7500000000000000  0.8199241300000000vasp-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     4     2 0.000 0.000 0.000