# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55f75ad0-caa0-4fcf-953f-6fa341f72449/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 Na3H7Ru / P4_2/mnm (136) / materials id 698032](https://mdr.nims.go.jp/datasets/8668c2bd-d7cd-44c8-9f3e-5003b8752bfb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  56</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</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     9.3793868899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3793868899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1445532700000003 Na H Ru  12  28   4Direct   0.4676745200000000  0.1969079000000000  0.5000000000000000   0.5323254800000000  0.8030921000000000  0.5000000000000000   0.0323254800000000  0.6969079000000000  0.0000000000000000   0.9676745200000000  0.3030921000000000  0.0000000000000000   0.1969079000000000  0.4676745200000000  0.5000000000000000   0.8030921000000000  0.5323254800000000  0.5000000000000000   0.6969079000000000  0.0323254800000000  0.0000000000000000   0.3030921000000000  0.9676745200000000  0.0000000000000000   0.8842314300000000  0.8842314300000000  0.5000000000000000   0.1157685700000000  0.1157685700000000  0.5000000000000000   0.6157685700000000  0.3842314300000000  0.0000000000000000   0.3842314300000000  0.6157685700000000  0.0000000000000000   0.8965418500000000  0.1034581500000000  0.7031248900000000   0.1034581500000000  0.8965418500000000  0.7031248900000000   0.6034581500000000  0.6034581500000000  0.2031248900000000   0.3965418500000000  0.3965418500000000  0.2031248900000000   0.1034581500000000  0.8965418500000000  0.2968751100000000   0.8965418500000000  0.1034581500000000  0.2968751100000000   0.3965418500000000  0.3965418500000000  0.7968751100000000   0.6034581500000000  0.6034581500000000  0.7968751100000000   0.7584479900000000  0.2415520100000000  0.2003921400000000   0.2415520100000000  0.7584479900000000  0.2003921400000000   0.7415520099999999  0.7415520099999999  0.7003921399999999   0.2584479900000000  0.2584479900000000  0.7003921399999999   0.2415520100000000  0.7584479900000000  0.7996078600000001   0.7584479900000000  0.2415520100000000  0.7996078600000001   0.2584479900000000  0.2584479900000000  0.2996078600000000   0.7415520099999999  0.7415520099999999  0.2996078600000000   0.6758707700000000  0.0656963800000000  0.5000000000000000   0.3241292300000000  0.9343036200000000  0.5000000000000000   0.8241292300000000  0.5656963800000000  0.0000000000000000   0.1758707700000000  0.4343036200000000  0.0000000000000000   0.0656963800000000  0.6758707700000000  0.5000000000000000   0.9343036200000000  0.3241292300000000  0.5000000000000000   0.5656963800000000  0.8241292300000000  0.0000000000000000   0.4343036200000000  0.1758707700000000  0.0000000000000000   0.6742818600000000  0.3257181400000000  0.5000000000000000   0.3257181400000000  0.6742818600000000  0.5000000000000000   0.8257181400000000  0.8257181400000000  0.0000000000000000   0.1742818600000000  0.1742818600000000  0.0000000000000000   0.7988921000000000  0.2011079000000000  0.5000000000000000   0.2011079000000000  0.7988921000000000  0.5000000000000000   0.7011079000000000  0.7011079000000000  0.0000000000000000   0.2988921000000000  0.2988921000000000  0.0000000000000000vasp-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     2     2     4 0.000 0.000 0.000