# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10b5a767-139b-48d2-8008-1dc9ba579d69/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 NaSr3RuO6 / R-3c (167) / materials id 6233](https://mdr.nims.go.jp/datasets/fef4d433-76a9-4e99-bcd2-cdc12dd31817)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 = 520.000000     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 O Na Sr Ru   1.0     9.5386164099999995   -0.0000000000000000   -0.0000000000000000    -4.7693082000000002    8.2606841299999996    0.0000000000000000    -0.0000000000000000   -0.0000000000000000   11.4788224900000007 O Na Sr Ru  36   6  18   6Direct   0.8445048200000000  0.3548610400000000  0.9330295700000000   0.5103562200000000  0.1554951800000000  0.9330295700000000   0.6451389599999999  0.4896437800000000  0.9330295700000000   0.0215277100000000  0.1778381500000000  0.9003037600000000   0.1563104400000000  0.9784722900000000  0.9003037600000000   0.8221618500000000  0.8436895600000001  0.9003037600000000   0.4888285200000000  0.3118056300000000  0.7336370999999999   0.8229771100000001  0.5111714800000000  0.7336370999999999   0.6881943699999999  0.1770228900000000  0.7336370999999999   0.3118056300000000  0.4888285200000000  0.7663629000000001   0.5111714800000000  0.8229771100000001  0.7663629000000001   0.1770228900000000  0.6881943699999999  0.7663629000000001   0.5111714800000000  0.6881943699999999  0.2663629000000000   0.1770228900000000  0.4888285200000000  0.2663629000000000   0.3118056300000000  0.8229771100000001  0.2663629000000000   0.6881943699999999  0.5111714800000000  0.2336371000000000   0.8229771100000001  0.3118056300000000  0.2336371000000000   0.4888285200000000  0.1770228900000000  0.2336371000000000   0.1554951800000000  0.6451389599999999  0.0669704300000000   0.4896437800000000  0.8445048200000000  0.0669704300000000   0.3548610400000000  0.5103562200000000  0.0669704300000000   0.9784722900000000  0.8221618500000000  0.0996962400000000   0.1778381500000000  0.1563104400000000  0.0996962400000000   0.8436895600000001  0.0215277100000000  0.0996962400000000   0.1778381500000000  0.0215277100000000  0.5996962400000000   0.8436895600000001  0.8221618500000000  0.5996962400000000   0.9784722900000000  0.1563104400000000  0.5996962400000000   0.3548610400000000  0.8445048200000000  0.5669704300000000   0.4896437800000000  0.6451389599999999  0.5669704300000000   0.1554951800000000  0.5103562200000000  0.5669704300000000   0.8221618500000000  0.9784722900000000  0.4003037600000000   0.1563104400000000  0.1778381500000000  0.4003037600000000   0.0215277100000000  0.8436895600000001  0.4003037600000000   0.6451389599999999  0.1554951800000000  0.4330295700000000   0.8445048200000000  0.4896437800000000  0.4330295700000000   0.5103562200000000  0.3548610400000000  0.4330295700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6411290700000001  0.6411290700000001  0.7500000000000000   0.0000000000000000  0.3588709300000000  0.7500000000000000   0.3588709300000000  0.0000000000000000  0.7500000000000000   0.6922042600000000  0.0255376000000000  0.9166666700000000   0.3333333300000000  0.3077957400000000  0.9166666700000000   0.9744624000000000  0.6666666700000000  0.9166666700000000   0.3077957400000000  0.9744624000000000  0.0833333300000000   0.6666666700000000  0.6922042600000000  0.0833333300000000   0.0255376000000000  0.3333333300000000  0.0833333300000000   0.3588709300000000  0.3588709300000000  0.2500000000000000   0.0000000000000000  0.6411290700000001  0.2500000000000000   0.6411290700000001  0.0000000000000000  0.2500000000000000   0.9744624000000000  0.3077957400000000  0.4166666700000000   0.3333333300000000  0.0255376000000000  0.4166666700000000   0.6922042600000000  0.6666666700000000  0.4166666700000000   0.0255376000000000  0.6922042600000000  0.5833333300000000   0.6666666700000000  0.9744624000000000  0.5833333300000000   0.3077957400000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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