# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/adeabd5f-d4ed-4707-b701-1dfd1cfc4793/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 NaSr4(SbO4)3 / P2_1/c (14) / materials id 17433](https://mdr.nims.go.jp/datasets/c43b27e7-9a79-43f6-9c72-1e797fbfe969)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</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     8.1276021000000007    0.0000000000000000   -0.0007384400000000     0.0000000000000000    8.1041878300000008    0.0000000000000000    -8.0381029900000005    0.0000000000000000    8.1313854200000009 O Na Sr Sb  24   2   8   6Direct   0.7108918700000000  0.5383363600000000  0.9605683300000000   0.2891081300000000  0.0383363600000000  0.5394316699999999   0.2891081300000000  0.4616636400000000  0.0394316700000000   0.7108918700000000  0.9616636400000000  0.4605683300000000   0.0182017400000000  0.7498776000000000  0.4702645700000000   0.9817982600000000  0.2498776000000000  0.0297354300000000   0.9817982600000000  0.2501224000000000  0.5297354300000000   0.0182017400000000  0.7501224000000000  0.9702645700000000   0.2130964900000000  0.5410015200000000  0.7504356100000000   0.7869035100000000  0.0410015200000000  0.7495643900000000   0.7869035100000000  0.4589984800000000  0.2495643900000000   0.2130964900000000  0.9589984800000000  0.2504356100000000   0.5182842400000001  0.7706536100000000  0.5435728100000000   0.4817157600000000  0.2706536100000000  0.9564271900000000   0.4817157600000000  0.2293463900000000  0.4564271900000000   0.5182842400000001  0.7293463900000000  0.0435728100000000   0.2635866800000000  0.0391021100000000  0.0353990400000000   0.7364133200000000  0.5391021100000000  0.4646009600000000   0.7364133200000000  0.9608978900000000  0.9646009600000000   0.2635866800000000  0.4608978900000000  0.5353990399999999   0.8064853900000000  0.0368738000000000  0.2709570200000000   0.1935146100000000  0.5368738000000000  0.2290429800000000   0.1935146100000000  0.9631262000000000  0.7290429800000000   0.8064853900000000  0.4631262000000000  0.7709570200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5321251499999999  0.2548805700000000  0.7634009500000000   0.4678748500000000  0.7548805700000000  0.7365990499999999   0.9560087500000000  0.7454336100000001  0.7223331600000000   0.0439912500000000  0.2454336100000000  0.7776668400000000   0.4678748500000000  0.7451194300000000  0.2365990500000000   0.5321251499999999  0.2451194300000000  0.2634009500000000   0.9560087500000000  0.7545663900000000  0.2223331600000000   0.0439912500000000  0.2545663900000000  0.2776668400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  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     3     2     2 0.000 0.000 0.000