# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cd16fe5-7cd9-47de-834e-e18c29e87b85/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 RbEr3F10 / P6_3mc (186) / materials id 555932](https://mdr.nims.go.jp/datasets/04790fbe-545d-455a-aee8-8a434cbfdc74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  40</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 Rb Er F   1.0     8.0741238299999996    0.0000000000000000    0.0000000000000000    -4.0370619100000003    6.9923963499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1874694899999998 Rb Er F   4  12  40Direct   0.6666666700000000  0.3333333300000000  0.2590248400000000   0.0000000000000000  0.0000000000000000  0.4969963700000000   0.3333333300000000  0.6666666700000000  0.7590248400000000   0.0000000000000000  0.0000000000000000  0.9969963700000000   0.5059437900000000  0.0118875800000000  0.5131684700000000   0.4940562100000000  0.9881124200000000  0.0131684700000000   0.4940562100000000  0.5059437900000000  0.0131684700000000   0.1745572100000000  0.8254427900000000  0.2523731500000000   0.0118875800000000  0.5059437900000000  0.0131684700000000   0.8254427900000000  0.1745572100000000  0.7523731499999999   0.3491144300000000  0.1745572100000000  0.7523731499999999   0.1745572100000000  0.3491144300000000  0.2523731500000000   0.9881124200000000  0.4940562100000000  0.5131684700000000   0.5059437900000000  0.4940562100000000  0.5131684700000000   0.6508855700000000  0.8254427900000000  0.2523731500000000   0.8254427900000000  0.6508855700000000  0.7523731499999999   0.7775071800000000  0.2224928200000000  0.0499721800000000   0.1101855000000000  0.2203709900000000  0.7217208100000000   0.3398946200000000  0.3350988600000000  0.8826217199999999   0.6649011400000000  0.6601053800000001  0.8826217199999999   0.9591852700000000  0.4795926400000000  0.6872501900000000   0.2224928200000000  0.7775071800000000  0.5499721799999999   0.3333333300000000  0.6666666700000000  0.3005821000000000   0.0047957700000000  0.6649011400000000  0.3826217200000000   0.3333333300000000  0.6666666700000000  0.9694453600000000   0.6601053800000001  0.9952042300000000  0.3826217200000000   0.0047957700000000  0.3398946200000000  0.3826217200000000   0.5204073600000000  0.0408147300000000  0.6872501900000000   0.7775071800000000  0.5550143500000000  0.0499721800000000   0.9952042300000000  0.3350988600000000  0.8826217199999999   0.8159445400000001  0.1840554600000000  0.5769355300000000   0.2224928200000000  0.4449856500000000  0.5499721799999999   0.7796290100000001  0.8898145000000000  0.7217208100000000   0.6649011400000000  0.0047957700000000  0.8826217199999999   0.5550143500000000  0.7775071800000000  0.5499721799999999   0.1101855000000000  0.8898145000000000  0.7217208100000000   0.1840554600000000  0.8159445400000001  0.0769355300000000   0.8898145000000000  0.7796290100000001  0.2217208100000000   0.5204073600000000  0.4795926400000000  0.6872501900000000   0.2203709900000000  0.1101855000000000  0.2217208100000000   0.1840554600000000  0.3681109300000000  0.0769355300000000   0.3350988600000000  0.3398946200000000  0.3826217200000000   0.4449856500000000  0.2224928200000000  0.0499721800000000   0.6601053800000001  0.6649011400000000  0.3826217200000000   0.4795926400000000  0.5204073600000000  0.1872501900000000   0.0408147300000000  0.5204073600000000  0.1872501900000000   0.3350988600000000  0.9952042300000000  0.3826217200000000   0.8159445400000001  0.6318890699999999  0.5769355300000000   0.6666666700000000  0.3333333300000000  0.4694453600000000   0.3398946200000000  0.0047957700000000  0.8826217199999999   0.9952042300000000  0.6601053800000001  0.8826217199999999   0.3681109300000000  0.1840554600000000  0.5769355300000000   0.6666666700000000  0.3333333300000000  0.8005821000000000   0.8898145000000000  0.1101855000000000  0.2217208100000000   0.6318890699999999  0.8159445400000001  0.0769355300000000   0.4795926400000000  0.9591852700000000  0.1872501900000000vasp-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     3     1 0.000 0.000 0.000