# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f60bebbd-d3b9-4511-9ee2-06cd1a56d63d/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 Rb2MgH4 / Pnma (62) / materials id 643770](https://mdr.nims.go.jp/datasets/87bf7197-4123-4204-85d5-b8a9b2934d9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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>  64</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 Rb Mg H   1.0     8.0770750699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2376928300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0558274700000005 Rb Mg H   8   4  16Direct   0.3486330500000000  0.2500000000000000  0.0825240600000000   0.8486330500000000  0.2500000000000000  0.4174759400000000   0.6513669500000000  0.7500000000000000  0.9174759400000000   0.1513669500000000  0.7500000000000000  0.5825240600000000   0.0082421300000000  0.2500000000000000  0.8029468500000000   0.5082421300000000  0.2500000000000000  0.6970531500000000   0.9917578700000000  0.7500000000000000  0.1970531500000000   0.4917578700000000  0.7500000000000000  0.3029468500000000   0.2774082000000000  0.2500000000000000  0.4206593500000000   0.7774082000000000  0.2500000000000000  0.0793406500000000   0.7225918000000000  0.7500000000000000  0.5793406500000000   0.2225918000000000  0.7500000000000000  0.9206593500000000   0.1925101000000000  0.4915856900000000  0.3465427200000000   0.6925101000000000  0.0084143100000000  0.1534572800000000   0.8074899000000000  0.9915856900000000  0.6534572800000000   0.3074899000000000  0.5084143100000000  0.8465427200000000   0.8074899000000000  0.5084143100000000  0.6534572800000000   0.3074899000000000  0.9915856900000000  0.8465427200000000   0.1925101000000000  0.0084143100000000  0.3465427200000000   0.6925101000000000  0.4915856900000000  0.1534572800000000   0.5051075199999999  0.2500000000000000  0.4204303200000000   0.0051075200000000  0.2500000000000000  0.0795696800000000   0.4948924800000000  0.7500000000000000  0.5795696800000000   0.9948924800000000  0.7500000000000000  0.9204303200000000   0.6861811900000000  0.2500000000000000  0.9244081000000000   0.1861811900000000  0.2500000000000000  0.5755919000000000   0.3138188100000000  0.7500000000000000  0.0755919000000000   0.8138188100000000  0.7500000000000000  0.4244081000000000vasp-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     3     2 0.000 0.000 0.000