# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3584b322-a9f2-4b8f-a933-4d9ba3072607/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 Rb4Mg3H10 / Cmce (64) / materials id 24662](https://mdr.nims.go.jp/datasets/9c4b76c3-cc44-40cd-8dca-8eb8ec209eb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</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     5.9702435400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9753547999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3467155000000002 H Mg Rb  40  12  16Direct   0.5000000000000000  0.2603950700000000  0.1429330700000000   0.0000000000000000  0.2396049300000000  0.8570669300000000   0.5000000000000000  0.2396049300000000  0.6429330700000000   0.0000000000000000  0.2603950700000000  0.3570669300000000   0.5000000000000000  0.4751656100000000  0.3541138300000000   0.0000000000000000  0.0248343900000000  0.6458861700000000   0.5000000000000000  0.0248343900000000  0.8541138300000000   0.0000000000000000  0.4751656100000000  0.1458861700000000   0.2500000000000000  0.1155544900000000  0.2500000000000000   0.7500000000000000  0.3844455100000000  0.7500000000000000   0.2500000000000000  0.3844455100000000  0.7500000000000000   0.7500000000000000  0.1155544900000000  0.2500000000000000   0.7838894600000000  0.3999621700000000  0.9623902500000000   0.2838894600000000  0.1000378300000000  0.0376097500000000   0.7838894600000000  0.1000378300000000  0.4623902500000000   0.2838894600000000  0.3999621700000000  0.5376097500000000   0.2161105400000000  0.3999621700000000  0.9623902500000000   0.7161105400000001  0.1000378300000000  0.0376097500000000   0.7161105400000001  0.3999621700000000  0.5376097500000000   0.2161105400000000  0.1000378300000000  0.4623902500000000   0.0000000000000000  0.7603950700000000  0.1429330700000000   0.5000000000000000  0.7396049300000000  0.8570669300000000   0.0000000000000000  0.7396049300000000  0.6429330700000000   0.5000000000000000  0.7603950700000000  0.3570669300000000   0.0000000000000000  0.9751656100000000  0.3541138300000000   0.5000000000000000  0.5248343900000000  0.6458861700000000   0.0000000000000000  0.5248343900000000  0.8541138300000000   0.5000000000000000  0.9751656100000000  0.1458861700000000   0.7500000000000000  0.6155544900000001  0.2500000000000000   0.2500000000000000  0.8844455100000000  0.7500000000000000   0.7500000000000000  0.8844455100000000  0.7500000000000000   0.2500000000000000  0.6155544900000001  0.2500000000000000   0.2838894600000000  0.8999621700000000  0.9623902500000000   0.7838894600000000  0.6000378300000000  0.0376097500000000   0.2838894600000000  0.6000378300000000  0.4623902500000000   0.7838894600000000  0.8999621700000000  0.5376097500000000   0.7161105400000001  0.8999621700000000  0.9623902500000000   0.2161105400000000  0.6000378300000000  0.0376097500000000   0.2161105400000000  0.8999621700000000  0.5376097500000000   0.7161105400000001  0.6000378300000000  0.4623902500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1256819700000000  0.1554761400000000   0.0000000000000000  0.3743180300000000  0.8445238600000000   0.5000000000000000  0.3743180300000000  0.6554761400000000   0.0000000000000000  0.1256819700000000  0.3445238600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6256819700000000  0.1554761400000000   0.5000000000000000  0.8743180300000000  0.8445238600000000   0.0000000000000000  0.8743180300000000  0.6554761400000000   0.5000000000000000  0.6256819700000000  0.3445238600000000   0.5000000000000000  0.4620525000000000  0.1392486400000000   0.0000000000000000  0.0379475000000000  0.8607513600000000   0.5000000000000000  0.0379475000000000  0.6392486399999999   0.0000000000000000  0.4620525000000000  0.3607513600000000   0.5000000000000000  0.2578147800000000  0.3959244000000000   0.0000000000000000  0.2421852200000000  0.6040756000000000   0.5000000000000000  0.2421852200000000  0.8959244000000000   0.0000000000000000  0.2578147800000000  0.1040756000000000   0.0000000000000000  0.9620525000000000  0.1392486400000000   0.5000000000000000  0.5379475000000000  0.8607513600000000   0.0000000000000000  0.5379475000000000  0.6392486399999999   0.5000000000000000  0.9620525000000000  0.3607513600000000   0.0000000000000000  0.7578147800000000  0.3959244000000000   0.5000000000000000  0.7421852200000000  0.6040756000000000   0.0000000000000000  0.7421852200000000  0.8959244000000000   0.5000000000000000  0.7578147800000000  0.1040756000000000vasp-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     1     1 0.000 0.000 0.000