# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad98dbce-294b-44c8-a8d2-51adfcf72665/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 NaYO2 / C2/c (15) / materials id 30980](https://mdr.nims.go.jp/datasets/7dcbe512-8bba-4691-8fda-a9162d9f1a92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y   1.0     6.6009066499999998    0.0000000000000000   -0.0019048300000000     0.0000000000000000   13.1365960800000003    0.0000000000000000    -3.1990554400000000    0.0000000000000000    4.9639436100000003 O Na Y  16   8   8Direct   0.7947007000000000  0.4365622800000000  0.7932662699999999   0.2052993000000000  0.4365622800000000  0.7067337300000001   0.2052993000000000  0.5634377200000000  0.2067337300000000   0.7947007000000000  0.5634377200000000  0.2932662700000000   0.7711853399999999  0.6880932100000000  0.7916833900000000   0.7711853399999999  0.3119067900000000  0.2916833900000000   0.2288146600000000  0.3119067900000000  0.2083166100000000   0.2288146600000000  0.6880932100000000  0.7083166100000000   0.2947007000000000  0.9365622800000000  0.7932662699999999   0.7052993000000001  0.9365622800000000  0.7067337300000001   0.7052993000000001  0.0634377200000000  0.2067337300000000   0.2947007000000000  0.0634377200000000  0.2932662700000000   0.2711853400000000  0.1880932100000000  0.7916833900000000   0.2711853400000000  0.8119067900000000  0.2916833900000000   0.7288146600000001  0.8119067900000000  0.2083166100000000   0.7288146600000001  0.1880932100000000  0.7083166100000000   0.5000000000000000  0.3195832800000000  0.7500000000000000   0.5000000000000000  0.5558669899999999  0.7500000000000000   0.5000000000000000  0.6804167200000000  0.2500000000000000   0.5000000000000000  0.4441330100000000  0.2500000000000000   0.0000000000000000  0.8195832800000000  0.7500000000000000   0.0000000000000000  0.0558669900000000  0.7500000000000000   0.0000000000000000  0.1804167200000000  0.2500000000000000   0.0000000000000000  0.9441330100000001  0.2500000000000000   0.0000000000000000  0.4328484600000000  0.2500000000000000   0.0000000000000000  0.5671515400000000  0.7500000000000000   0.0000000000000000  0.6932033000000000  0.2500000000000000   0.0000000000000000  0.3067967000000000  0.7500000000000000   0.5000000000000000  0.9328484600000000  0.2500000000000000   0.5000000000000000  0.0671515400000000  0.7500000000000000   0.5000000000000000  0.1932033000000000  0.2500000000000000   0.5000000000000000  0.8067967000000000  0.7500000000000000vasp-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     4     2     4 0.000 0.000 0.000