# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/509e55ce-b613-4c66-8a81-fa6ec3cc8fcc/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 Rb3SbSe4 / Pnma (62) / materials id 17638](https://mdr.nims.go.jp/datasets/c3b917a6-69a9-4901-b41c-356ac0fcbfd2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</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 = 275.021500     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 Se Rb Sb   1.0     9.7808848200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4306273899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3621897599999997 Se Rb Sb  16  12   4Direct   0.6366195100000001  0.0680580000000000  0.4726940600000000   0.1366195100000000  0.4319420000000000  0.0273059400000000   0.8633804899999999  0.9319420000000000  0.9726940600000000   0.3633804900000000  0.5680580000000000  0.5273059400000000   0.3633804900000000  0.9319420000000000  0.5273059400000000   0.8633804899999999  0.5680580000000000  0.9726940600000000   0.1366195100000000  0.0680580000000000  0.0273059400000000   0.6366195100000001  0.4319420000000000  0.4726940600000000   0.0065595700000000  0.7500000000000000  0.5984298200000000   0.5065595700000001  0.7500000000000000  0.9015701800000000   0.4934404300000000  0.2500000000000000  0.0984298200000000   0.9934404300000000  0.2500000000000000  0.4015701800000000   0.1753087100000000  0.7500000000000000  0.2424692800000000   0.8246912900000000  0.2500000000000000  0.7575307200000000   0.3246912900000000  0.2500000000000000  0.7424692800000000   0.6753087099999999  0.7500000000000000  0.2575307200000000   0.9307322300000000  0.9552603100000000  0.3062766900000000   0.4307322300000000  0.9552603100000000  0.1937233100000000   0.5692677700000000  0.4552603100000000  0.8062766900000000   0.0692677700000000  0.0447396900000000  0.6937233100000000   0.1445184400000000  0.7500000000000000  0.9187159800000000   0.6445184400000000  0.7500000000000000  0.5812840200000000   0.3554815600000000  0.2500000000000000  0.4187159800000000   0.8554815600000000  0.2500000000000000  0.0812840200000000   0.0692677700000000  0.4552603100000000  0.6937233100000000   0.4307322300000000  0.5447396900000000  0.1937233100000000   0.5692677700000000  0.0447396900000000  0.8062766900000000   0.9307322300000000  0.5447396900000000  0.3062766900000000   0.7704350600000001  0.2500000000000000  0.5223465000000000   0.2704350600000000  0.2500000000000000  0.9776535000000000   0.7295649399999999  0.7500000000000000  0.0223465000000000   0.2295649400000000  0.7500000000000000  0.4776535000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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