# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e87c82e-a520-4510-8ced-af6c7b647e31/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 YbMgNiH4 / P2_13 (198) / materials id 643246](https://mdr.nims.go.jp/datasets/406474e8-d86b-4978-a162-f87cc43e03bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Yb Mg Ni H   1.0     6.5382616499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5382616499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5382616499999999 Yb Mg Ni H   4   4   4  16Direct   0.2152512400000000  0.7152512400000000  0.7847487600000000   0.7152512400000000  0.7847487600000000  0.2152512400000000   0.7847487600000000  0.2152512400000000  0.7152512400000000   0.2847487600000000  0.2847487600000000  0.2847487600000000   0.7977661100000000  0.2977661100000000  0.2022338900000000   0.2977661100000000  0.2022338900000000  0.7977661100000000   0.2022338900000000  0.7977661100000000  0.2977661100000000   0.7022338900000000  0.7022338900000000  0.7022338900000000   0.4649281400000000  0.9649281400000000  0.5350718600000000   0.9649281400000000  0.5350718600000000  0.4649281400000000   0.5350718600000000  0.4649281400000000  0.9649281400000000   0.0350718600000000  0.0350718600000000  0.0350718600000000   0.6045716200000000  0.1045716200000000  0.3954283800000000   0.1045716200000000  0.3954283800000000  0.6045716200000000   0.3954283800000000  0.6045716200000000  0.1045716200000000   0.8954283800000000  0.8954283800000000  0.8954283800000000   0.2658509200000000  0.9724587700000000  0.0421191800000000   0.9578808200000000  0.7658509200000000  0.5275412300000000   0.4724587700000000  0.4578808200000000  0.7341490800000000   0.7658509200000000  0.5275412300000000  0.9578808200000000   0.4578808200000000  0.7341490800000000  0.4724587700000000   0.9724587700000000  0.0421191800000000  0.2658509200000000   0.7341490800000000  0.4724587700000000  0.4578808200000000   0.0421191800000000  0.2658509200000000  0.9724587700000000   0.5275412300000000  0.9578808200000000  0.7658509200000000   0.2341490800000000  0.0275412300000000  0.5421191800000000   0.5421191800000000  0.2341490800000000  0.0275412300000000   0.0275412300000000  0.5421191800000000  0.2341490800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3 0.000 0.000 0.000