# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/173b1684-bcec-4473-91ba-4d4665214955/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 NaSr3SbO6 / R-3c (167) / materials id 10461](https://mdr.nims.go.jp/datasets/baf76b01-2d01-495f-ab57-10ae7896e1c6)

## 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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 Sb   1.0     9.7423288400000008    0.0000000000000000    0.0000000000000000    -4.8711644200000004    8.4371042700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5943397299999997 O Na Sr Sb  36   6  18   6Direct   0.0254188600000000  0.8446299300000000  0.3999667500000000   0.1553700700000000  0.1807889400000000  0.3999667500000000   0.8192110600000000  0.9745811400000000  0.3999667500000000   0.6412477999999999  0.1525444000000000  0.4333665800000000   0.8474556000000000  0.4887034100000000  0.4333665800000000   0.5112965900000002  0.3587522000000000  0.4333665800000000   0.9745811400000000  0.1553700700000000  0.6000332500000001   0.8446299300000000  0.8192110600000000  0.6000332500000001   0.1807889400000000  0.0254188600000000  0.6000332500000001   0.3587522000000000  0.8474556000000000  0.5666334200000001   0.4887034100000000  0.6412477999999999  0.5666334200000001   0.1525444000000000  0.5112965900000002  0.5666334200000001   0.6920855299999999  0.1779632600000000  0.7333000800000000   0.8220367399999999  0.5141222700000000  0.7333000800000000   0.4858777300000000  0.3079144700000000  0.7333000800000000   0.3079144700000000  0.4858777300000000  0.7666999200000000   0.5141222700000000  0.8220367399999999  0.7666999200000000   0.1779632600000000  0.6920855299999999  0.7666999200000000   0.6412477999999999  0.4887034100000000  0.9333665799999999   0.5112965900000002  0.1525444000000000  0.9333665799999999   0.8474556000000000  0.3587522000000000  0.9333665799999999   0.0254188600000000  0.1807889400000000  0.8999667500000000   0.1553700700000000  0.9745811400000000  0.8999667500000000   0.8192110600000000  0.8446299300000000  0.8999667500000000   0.3587522000000000  0.5112965900000002  0.0666334200000000   0.4887034100000000  0.8474556000000000  0.0666334200000000   0.1525444000000000  0.6412477999999999  0.0666334200000000   0.9745811400000000  0.8192110600000000  0.1000332500000000   0.1807889400000000  0.1553700700000000  0.1000332500000000   0.8446299300000000  0.0254188600000000  0.1000332500000000   0.3079144700000000  0.8220367399999999  0.2666999200000000   0.1779632600000000  0.4858777300000000  0.2666999200000000   0.5141222700000000  0.6920855299999999  0.2666999200000000   0.6920855299999999  0.5141222700000000  0.2333000800000000   0.8220367399999999  0.3079144700000000  0.2333000800000000   0.4858777300000000  0.1779632600000000  0.2333000800000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.9821235900000000  0.3154569300000000  0.4166666700000000   0.6845430699999999  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.9821235900000000  0.5833333300000000   0.0178764100000000  0.6845430699999999  0.5833333300000000   0.3154569300000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.0178764100000000  0.4166666700000000   0.6487902600000000  0.6487902600000000  0.7500000000000000   0.3512097400000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.3154569300000000  0.9166666700000000   0.6845430699999999  0.0178764100000000  0.9166666700000000   0.9821235900000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.3512097400000000  0.7500000000000000   0.3154569300000000  0.9821235900000000  0.0833333300000000   0.0178764100000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.6487902600000000  0.2500000000000000   0.3512097400000000  0.3512097400000000  0.2500000000000000   0.6487902600000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.6845430699999999  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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