# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4e99f51-284d-4921-bf35-0fca6dfd8c18/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 Na4H6Ru / R-3c (167) / materials id 643001](https://mdr.nims.go.jp/datasets/59d78122-b9f1-49aa-aabd-b38031baf2b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na H Ru   1.0     8.9335848700000007    0.0000000000000000    0.0000000000000000    -4.4667924299999999    7.7367114399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1915023399999995 Na H Ru  24  36   6Direct   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3748187700000000  0.0000000000000000  0.2500000000000000   0.6251812299999999  0.6251812299999999  0.2500000000000000   0.0000000000000000  0.3748187700000000  0.2500000000000000   0.0414854400000000  0.7081521100000000  0.0833333300000000   0.6666666700000000  0.9585145600000000  0.0833333300000000   0.2918478900000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0414854400000000  0.3333333300000000  0.5833333300000000   0.2918478900000000  0.9585145600000000  0.5833333300000000   0.6666666700000000  0.7081521100000000  0.5833333300000000   0.7081521100000000  0.0414854400000000  0.4166666700000000   0.3333333300000000  0.2918478900000000  0.4166666700000000   0.9585145600000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.7081521100000000  0.6666666700000000  0.9166666700000000   0.9585145600000000  0.2918478900000000  0.9166666700000000   0.3333333300000000  0.0414854400000000  0.9166666700000000   0.3748187700000000  0.3748187700000000  0.7500000000000000   0.0000000000000000  0.6251812299999999  0.7500000000000000   0.6251812299999999  0.0000000000000000  0.7500000000000000   0.4759881600000000  0.6379223900000000  0.0785277500000000   0.1619342400000000  0.5240118400000000  0.0785277500000000   0.3620776100000000  0.8380657600000000  0.0785277500000000   0.8093214900000000  0.5047324300000000  0.2451944200000000   0.6954109500000001  0.1906785100000000  0.2451944200000000   0.4952675700000000  0.3045890500000000  0.2451944200000000   0.1906785100000000  0.6954109500000001  0.2548055800000000   0.5047324300000000  0.8093214900000000  0.2548055800000000   0.3045890500000000  0.4952675700000000  0.2548055800000000   0.8573451800000000  0.8286009100000000  0.0881389100000000   0.9712557200000000  0.1426548200000000  0.0881389100000000   0.1713990900000000  0.0287442800000000  0.0881389100000000   0.1426548200000000  0.9712557200000000  0.4118610900000000   0.8286009100000000  0.8573451800000000  0.4118610900000000   0.0287442800000000  0.1713990900000000  0.4118610900000000   0.4759881600000000  0.8380657600000000  0.5785277500000000   0.3620776100000000  0.5240118400000000  0.5785277500000000   0.1619342400000000  0.6379223900000000  0.5785277500000000   0.8573451800000000  0.0287442800000000  0.5881389100000001   0.1713990900000000  0.1426548200000000  0.5881389100000001   0.9712557200000000  0.8286009100000000  0.5881389100000001   0.5240118400000000  0.1619342400000000  0.4214722500000000   0.6379223900000000  0.4759881600000000  0.4214722500000000   0.8380657600000000  0.3620776100000000  0.4214722500000000   0.8093214900000000  0.3045890500000000  0.7451944200000000   0.4952675700000000  0.1906785100000000  0.7451944200000000   0.6954109500000001  0.5047324300000000  0.7451944200000000   0.1426548200000000  0.1713990900000000  0.9118610900000000   0.0287442800000000  0.8573451800000000  0.9118610900000000   0.8286009100000000  0.9712557200000000  0.9118610900000000   0.5240118400000000  0.3620776100000000  0.9214722500000000   0.8380657600000000  0.4759881600000000  0.9214722500000000   0.6379223900000000  0.1619342400000000  0.9214722500000000   0.1906785100000000  0.4952675700000000  0.7548055800000000   0.3045890500000000  0.8093214900000000  0.7548055800000000   0.5047324300000000  0.6954109500000001  0.7548055800000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2 0.000 0.000 0.000