# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e32471f7-3fd7-4f4f-9903-a2a4124a1d07/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 Na3Si3SnO9F / C2/m (12) / materials id 560937](https://mdr.nims.go.jp/datasets/9b947f38-1f17-480a-bb81-010620598907)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Na Si Sn O F   1.0    10.6105996800000000    0.0000000000000000   -0.0097550100000000     0.0000000000000000   14.0451431899999992    0.0000000000000000    -2.4258350300000000    0.0000000000000000    6.0857601499999996 Na Si Sn O F  12  12   4  36   4Direct   0.0123246500000000  0.5000000000000000  0.2626067700000000   0.7579459400000000  0.6353216300000000  0.9210141300000000   0.7579459400000000  0.3646783700000000  0.9210141300000000   0.9876753500000000  0.5000000000000000  0.7373932300000000   0.2420540600000000  0.3646783700000000  0.0789858700000000   0.2420540600000000  0.6353216300000000  0.0789858700000000   0.5123246500000000  0.0000000000000000  0.2626067700000000   0.2579459400000000  0.1353216300000000  0.9210141300000000   0.2579459400000000  0.8646783700000000  0.9210141300000000   0.4876753500000000  0.0000000000000000  0.7373932300000000   0.7420540600000001  0.8646783700000000  0.0789858700000000   0.7420540600000001  0.1353216300000000  0.0789858700000000   0.2972042400000000  0.6107874900000000  0.6007864900000000   0.7027957600000000  0.6107874900000000  0.3992135100000000   0.7027957600000000  0.3892125100000000  0.3992135100000000   0.0000000000000000  0.2142060200000000  0.0000000000000000   0.0000000000000000  0.7857939800000000  0.0000000000000000   0.2972042400000000  0.3892125100000000  0.6007864900000000   0.7972042400000000  0.1107874900000000  0.6007864900000000   0.2027957600000000  0.1107874900000000  0.3992135100000000   0.2027957600000000  0.8892125100000000  0.3992135100000000   0.5000000000000000  0.7142060200000000  0.0000000000000000   0.5000000000000000  0.2857939800000000  0.0000000000000000   0.7972042400000000  0.8892125100000000  0.6007864900000000   0.0000000000000000  0.2757633600000000  0.5000000000000000   0.0000000000000000  0.7242366400000000  0.5000000000000000   0.5000000000000000  0.7757633600000000  0.5000000000000000   0.5000000000000000  0.2242366400000000  0.5000000000000000   0.0515904700000000  0.7227625600000001  0.8388553200000000   0.1288982000000000  0.8542245400000000  0.1403441600000000   0.1288982000000000  0.1457754600000000  0.1403441600000000   0.8711018000000000  0.1457754600000000  0.8596558400000001   0.8499896000000000  0.1754765600000000  0.4434293400000000   0.9484095299999999  0.7227625600000001  0.1611446800000000   0.8661802000000001  0.3859828600000000  0.4643048000000000   0.8661802000000001  0.6140171400000001  0.4643048000000000   0.1338198000000000  0.3859828600000000  0.5356951999999999   0.0515904700000000  0.2772374400000000  0.8388553200000000   0.1500104000000000  0.8245234400000000  0.5565706600000000   0.6590969600000001  0.5000000000000000  0.4098052500000000   0.1500104000000000  0.1754765600000000  0.5565706600000000   0.1338198000000000  0.6140171400000001  0.5356951999999999   0.8499896000000000  0.8245234400000000  0.4434293400000000   0.9484095299999999  0.2772374400000000  0.1611446800000000   0.8711018000000000  0.8542245400000000  0.8596558400000001   0.3409030400000000  0.5000000000000000  0.5901947500000000   0.5515904700000001  0.2227625600000000  0.8388553200000000   0.6288982000000001  0.3542245400000000  0.1403441600000000   0.6288982000000001  0.6457754600000001  0.1403441600000000   0.3711018000000000  0.6457754600000001  0.8596558400000001   0.3499896000000000  0.6754765600000000  0.4434293400000000   0.4484095300000000  0.2227625600000000  0.1611446800000000   0.3661802000000000  0.8859828600000000  0.4643048000000000   0.3661802000000000  0.1140171400000000  0.4643048000000000   0.6338197999999999  0.8859828600000000  0.5356951999999999   0.5515904700000001  0.7772374399999999  0.8388553200000000   0.6500104000000000  0.3245234400000000  0.5565706600000000   0.1590969600000000  0.0000000000000000  0.4098052500000000   0.6500104000000000  0.6754765600000000  0.5565706600000000   0.6338197999999999  0.1140171400000000  0.5356951999999999   0.3499896000000000  0.3245234400000000  0.4434293400000000   0.4484095300000000  0.7772374399999999  0.1611446800000000   0.3711018000000000  0.3542245400000000  0.8596558400000001   0.8409030399999999  0.0000000000000000  0.5901947500000000   0.8511149099999999  0.5000000000000000  0.9321695900000000   0.1488850900000000  0.5000000000000000  0.0678304100000000   0.3511149100000000  0.0000000000000000  0.9321695900000000   0.6488850900000001  0.0000000000000000  0.0678304100000000vasp-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     1     3 0.000 0.000 0.000