# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bec75816-386e-454d-b764-b1bc78fdc4cb/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 RbSb3Se5 / P2_1/c (14) / materials id 4721](https://mdr.nims.go.jp/datasets/4032b1c0-5743-44c8-85c0-f1304741eed7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</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     8.5526531299999995    0.0000000000000000   -0.1002776600000000     0.0000000000000000   12.8617512299999994    0.0000000000000000    -7.4786902000000000    0.0000000000000000    9.5947959399999991 Se Rb Sb  20   4  12Direct   0.6738980500000000  0.1898565600000000  0.5336743800000000   0.3261019500000000  0.6898565600000000  0.9663256200000000   0.3261019500000000  0.8101434400000000  0.4663256200000000   0.6738980500000000  0.3101434400000000  0.0336743800000000   0.6897149899999999  0.9096380900000000  0.4007287100000000   0.3102850100000000  0.4096380900000000  0.0992712900000000   0.3102850100000000  0.0903619100000000  0.5992712900000000   0.6897149899999999  0.5903619099999999  0.9007287100000000   0.3972287400000000  0.1243133700000000  0.1437531200000000   0.6027712599999999  0.6243133700000000  0.3562468800000000   0.6027712599999999  0.8756866300000000  0.8562468800000000   0.3972287400000000  0.3756866300000000  0.6437531200000000   0.1326894000000000  0.8560264300000000  0.0900772500000000   0.8673105999999999  0.3560264300000000  0.4099227500000000   0.8673105999999999  0.1439735700000000  0.9099227500000000   0.1326894000000000  0.6439735700000000  0.5900772500000000   0.0998350100000000  0.5175801400000000  0.2858927700000000   0.9001649899999999  0.0175801400000000  0.2141072300000000   0.9001649899999999  0.4824198600000000  0.7141072300000000   0.0998350100000000  0.9824198600000000  0.7858927700000000   0.1736100800000000  0.2495321200000000  0.7993576800000000   0.8263899200000000  0.7495321200000000  0.7006423200000000   0.8263899200000000  0.7504678800000000  0.2006423200000000   0.1736100800000000  0.2504678800000000  0.2993576800000000   0.3200525700000000  0.9632895800000000  0.3226888600000000   0.6799474300000000  0.4632895800000000  0.1773111400000000   0.6799474300000000  0.0367104200000000  0.6773111400000000   0.3200525700000000  0.5367104200000000  0.8226888600000000   0.3749987500000000  0.9343966800000000  0.0475031000000000   0.6250012500000000  0.4343966800000000  0.4524969000000000   0.6250012500000000  0.0656033200000000  0.9524969000000000   0.3749987500000000  0.5656033200000000  0.5475031000000000   0.7706730300000000  0.3977690000000000  0.8752169900000000   0.2293269700000000  0.8977690000000000  0.6247830100000000   0.2293269700000000  0.6022310000000000  0.1247830100000000   0.7706730300000000  0.1022310000000000  0.3752169900000000vasp-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     3     1     2 0.000 0.000 0.000