# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/258ea5a6-ea98-4f38-93f0-346200043e9a/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 Na5Y4Si4O16F / I-4 (82) / materials id 557696](https://mdr.nims.go.jp/datasets/0634176d-c147-41e1-b3dd-072e49f863c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</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 Y Si O F   1.0    11.5349961400000005    0.0000000300000000    0.0000000000000000    -0.0000000300000000   11.5349961400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3953388000000002 Na Y Si O F  10   8   8  32   2Direct   0.9103715900000000  0.6050040200000000  0.9900495600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8949959800000000  0.4103715900000000  0.5099504400000000   0.1050040200000000  0.5896284100000000  0.5099504400000000   0.0896284100000000  0.3949959800000000  0.9900495600000000   0.4103715900000000  0.1050040200000000  0.4900495600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3949959800000000  0.9103715900000000  0.0099504400000000   0.6050040200000000  0.0896284100000000  0.0099504400000000   0.5896284100000000  0.8949959800000000  0.4900495600000000   0.8847227300000000  0.1819042800000000  0.9755121100000000   0.6819042799999999  0.6152772700000000  0.5244878900000001   0.3180957200000000  0.3847227300000000  0.5244878900000001   0.1152772700000000  0.8180957200000000  0.9755121100000000   0.3847227300000000  0.6819042799999999  0.4755121100000000   0.1819042800000000  0.1152772700000000  0.0244878900000000   0.8180957200000000  0.8847227300000000  0.0244878900000000   0.6152772700000000  0.3180957200000000  0.4755121100000000   0.1043767300000000  0.2470582000000000  0.4885238800000000   0.7470582000000000  0.3956232700000000  0.0114761200000000   0.2529418000000000  0.6043767300000000  0.0114761200000000   0.8956232700000000  0.7529418000000000  0.4885238800000000   0.6043767300000000  0.7470582000000000  0.9885238800000000   0.2470582000000000  0.8956232700000000  0.5114761200000000   0.7529418000000000  0.1043767300000000  0.5114761200000000   0.3956232700000000  0.2529418000000000  0.9885238800000000   0.8883237800000000  0.3896086900000000  0.9823863400000000   0.2932164700000000  0.5331798700000000  0.2600671400000000   0.3152699000000000  0.5488193699999999  0.7666892900000000   0.2037494500000000  0.7624083400000000  0.5718678800000000   0.0331798700000000  0.2067835300000000  0.2399328600000000   0.8896086900000000  0.6116762200000000  0.5176136600000000   0.9511806300000000  0.8152699000000000  0.7333107100000000   0.0488193700000000  0.1847301000000000  0.7333107100000000   0.1103913100000000  0.3883237800000000  0.5176136600000000   0.1116762200000000  0.6103913100000000  0.9823863400000000   0.7067835300000000  0.4668201300000000  0.2600671400000000   0.6847301000000000  0.4511806300000000  0.7666892900000000   0.9668201300000000  0.7932164700000000  0.2399328600000000   0.7962505500000000  0.2375916600000000  0.5718678800000000   0.2624083400000000  0.2962505500000000  0.9281321200000000   0.7375916600000000  0.7037494500000000  0.9281321200000000   0.3883237800000000  0.8896086900000000  0.4823863400000000   0.7932164700000000  0.0331798700000000  0.7600671400000000   0.8152699000000000  0.0488193700000000  0.2666892900000000   0.7037494500000000  0.2624083400000000  0.0718678800000000   0.5331798700000000  0.7067835300000000  0.7399328600000000   0.3896086900000000  0.1116762200000000  0.0176136600000000   0.4511806300000000  0.3152699000000000  0.2333107100000000   0.5488193699999999  0.6847301000000000  0.2333107100000000   0.6103913100000000  0.8883237800000000  0.0176136600000000   0.6116762200000000  0.1103913100000000  0.4823863400000000   0.2067835300000000  0.9668201300000000  0.7600671400000000   0.1847301000000000  0.9511806300000000  0.2666892900000000   0.4668201300000000  0.2932164700000000  0.7399328600000000   0.2962505500000000  0.7375916600000000  0.0718678800000000   0.7624083400000000  0.7962505500000000  0.4281321200000000   0.2375916600000000  0.2037494500000000  0.4281321200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     4 0.000 0.000 0.000