# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50b6ced2-14fa-4e6c-827f-48ad51cf24d9/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 Rb3MgH5 / P4/ncc (130) / materials id 23948](https://mdr.nims.go.jp/datasets/57f72861-f2df-42c1-b1d5-5fa4558a7428)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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/POSCAR-unitcell H Mg Rb   1.0     7.8049850899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8049850899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2147869999999994 H Mg Rb  20   4  12Direct   0.0000000000000000  0.5000000000000000  0.7496994900000000   0.5000000000000000  0.0000000000000000  0.7503005100000000   0.5000000000000000  0.0000000000000000  0.2503005100000000   0.0000000000000000  0.5000000000000000  0.2496994900000000   0.3676822400000000  0.6330073400000000  0.5929044299999999   0.6323177600000001  0.3669926600000000  0.5929044299999999   0.6330073400000000  0.3676822400000000  0.9070955700000000   0.1330073400000000  0.1323177600000000  0.5929044299999999   0.8669926600000000  0.8676822399999999  0.5929044299999999   0.1323177600000000  0.1330073400000000  0.9070955700000000   0.8676822399999999  0.8669926600000000  0.9070955700000000   0.3669926600000000  0.6323177600000001  0.9070955700000000   0.1323177600000000  0.8669926600000000  0.4070955700000000   0.8676822399999999  0.1330073400000000  0.4070955700000000   0.8669926600000000  0.1323177600000000  0.0929044300000000   0.3669926600000000  0.3676822400000000  0.4070955700000000   0.1330073400000000  0.8676822399999999  0.0929044300000000   0.6323177600000001  0.6330073400000000  0.0929044300000000   0.3676822400000000  0.3669926600000000  0.0929044300000000   0.6330073400000000  0.6323177600000001  0.4070955700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.4998605700000000   0.5000000000000000  0.0000000000000000  0.0001394300000000   0.5000000000000000  0.0000000000000000  0.5001394300000002   0.0000000000000000  0.5000000000000000  0.9998605699999999   0.6786048800000000  0.6786048800000000  0.7500000000000000   0.8213951200000000  0.1786048800000000  0.7500000000000000   0.1786048800000000  0.8213951200000000  0.7500000000000000   0.3213951200000000  0.3213951200000000  0.7500000000000000   0.8213951200000000  0.8213951200000000  0.2500000000000000   0.6786048800000000  0.3213951200000000  0.2500000000000000   0.3213951200000000  0.6786048800000000  0.2500000000000000   0.1786048800000000  0.1786048800000000  0.2500000000000000vasp-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     2     2     2 0.000 0.000 0.000