# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e62e3a8-519e-4e24-b78d-8ba6e4fa4c4b/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 RbGa3(P3O10)2 / C222_1 (20) / materials id 560761](https://mdr.nims.go.jp/datasets/75e7091d-c3cf-433f-97dd-2f600eaca73e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ga P O   1.0    10.0533049400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1425248799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1043838000000008 Rb Ga P O   4  12  24  80Direct   0.5266569000000000  0.0000000000000000  0.5000000000000000   0.4733431000000000  0.0000000000000000  0.0000000000000000   0.0266569000000000  0.5000000000000000  0.5000000000000000   0.9733431000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2050669100000000  0.2500000000000000   0.1366226000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7949330900000000  0.7500000000000000   0.5000000000000000  0.7437359500000000  0.2500000000000000   0.5000000000000000  0.2562640500000000  0.7500000000000000   0.8633774000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7050669100000000  0.2500000000000000   0.6366225999999999  0.5000000000000000  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0.6456149300000000  0.6989966100000000   0.9642041900000000  0.1117764600000000  0.9765260700000000   0.8707218200000000  0.4019943200000000  0.7692942000000000   0.0357958100000000  0.8882235400000000  0.4765260700000000   0.8706478100000000  0.1402910100000000  0.2076611100000000   0.9199326000000000  0.2408071800000000  0.3962622600000000   0.0357958100000000  0.1117764600000000  0.5234739300000000   0.2414141000000000  0.4946704300000000  0.8869747000000000   0.0148862800000000  0.7081842400000000  0.0880802400000000   0.9199326000000000  0.7591928200000000  0.6037377400000000   0.6892116500000001  0.5195141700000000  0.8132369500000000   0.1419745000000000  0.1940968100000000  0.7388415699999999   0.1293521900000000  0.8597089900000000  0.7076611100000000   0.1208418700000000  0.3543850700000000  0.3010033900000000   0.2414141000000000  0.5053295700000000  0.1130253000000000   0.9851137200000000  0.2918157600000000  0.5880802400000000   0.8580255000000000  0.1940968100000000  0.7611584300000001   0.8791581300000000  0.3543850700000000  0.1989966100000000   0.6892116500000001  0.4804858300000000  0.1867630500000000   0.1292781800000000  0.4019943200000000  0.7307058000000000   0.0800674000000000  0.2408071800000000  0.1037377400000000   0.0148862800000000  0.2918157600000000  0.9119197600000000   0.1419745000000000  0.8059031900000000  0.2611584300000000   0.8706478100000000  0.8597089900000000  0.7923388900000000   0.6991177700000000  0.6641399800000001  0.9428717800000000   0.1292781800000000  0.5980056800000000  0.2692942000000000   0.7585859000000000  0.4946704300000000  0.6130253000000000vasp-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