# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d979a0b-d0ff-465a-98de-cde2d7a4aa6a/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 Rb2Ge4O9 / P-3c1 (165) / materials id 557372](https://mdr.nims.go.jp/datasets/8df0bb0a-a88c-48b7-9a56-73afa767589c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</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 Ge O   1.0    12.1323073699999995    0.0000000000000000    0.0000000000000000    -6.0661536800000002   10.5068863900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9279834999999999 Rb Ge O  12  24  54Direct   0.9980893800000000  0.6624232100000000  0.5681035900000000   0.6624232100000000  0.6643338400000001  0.4318964100000000   0.3356661600000000  0.3375767900000000  0.9318964100000000   0.0019106200000000  0.3375767900000000  0.4318964100000000   0.3375767900000000  0.0019106200000000  0.0681035900000000   0.9980893800000000  0.3356661600000000  0.0681035900000000   0.6643338400000001  0.0019106200000000  0.5681035900000000   0.6643338400000001  0.6624232100000000  0.0681035900000000   0.6624232100000000  0.9980893800000000  0.9318964100000000   0.0019106200000000  0.6643338400000001  0.9318964100000000   0.3356661600000000  0.9980893800000000  0.4318964100000000   0.3375767900000000  0.3356661600000000  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0.4218832500000000   0.2472280200000000  0.7298857900000000  0.3630984100000000   0.2701142100000000  0.7527719800000000  0.8630984100000000   0.4218394500000000  0.8137124900000000  0.0781167500000000   0.9270627200000000  0.8514393900000000  0.1126294800000000   0.7917244300000000  0.6732086200000000  0.8205412900000000   0.0756233400000000  0.9270627200000000  0.8873705199999999   0.9243766600000000  0.8514393900000000  0.6126294800000001   0.3918730500000000  0.5781605500000000  0.0781167500000000   0.8137124900000000  0.4218394500000000  0.4218832500000000   0.5173422300000000  0.2472280200000000  0.6369015900000000   0.2082755700000000  0.3267913800000000  0.1794587100000000   0.8814842100000000  0.6732086200000000  0.3205412900000000   0.5173422300000000  0.2701142100000000  0.1369015900000000   0.5283663000000001  0.0000000000000000  0.2500000000000000   0.1185157900000000  0.7917244300000000  0.1794587100000000   0.9243766600000000  0.0729372800000000  0.1126294800000000   0.2082755700000000  0.8814842100000000  0.6794587100000000   0.0729372800000000  0.1485606100000000  0.8873705199999999   0.8514393900000000  0.9270627200000000  0.3873705200000000   0.1485606100000000  0.0729372800000000  0.6126294800000001   0.8514393900000000  0.9243766600000000  0.8873705199999999   0.0729372800000000  0.9243766600000000  0.3873705200000000   0.0000000000000000  0.4716337000000000  0.7500000000000000   0.7298857900000000  0.4826577700000000  0.6369015900000000   0.2472280200000000  0.5173422300000000  0.8630984100000000   0.8814842100000000  0.2082755700000000  0.8205412900000000   0.7527719800000000  0.2701142100000000  0.6369015900000000   0.6732086200000000  0.7917244300000000  0.6794587100000000   0.1862875100000000  0.6081269499999999  0.0781167500000000vasp-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