# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f936087-0fa3-44c7-b425-55c252979195/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 Cs4KLiGa2F12 / R-3m (166) / materials id 15079](https://mdr.nims.go.jp/datasets/9004001e-2121-4074-b1c1-777278458fd7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   3</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li F K Ga Cs   1.0     6.2759463799999997    0.0000000000000000    0.0000000000000000    -3.1379731799999999    5.4351289899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.7750903499999993 Li F K Ga Cs   3  36   3   6  12Direct   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8110960300000000  0.1889039700000000  0.9508461200000000   0.9555253700000000  0.4777626900000000  0.7158205500000000   0.3778079600000000  0.1889039700000000  0.9508461200000000   0.8110960300000000  0.6221920400000001  0.9508461200000000   0.5222373100000000  0.0444746300000000  0.7158205500000000   0.5222373100000000  0.4777626900000000  0.7158205500000000   0.5279755200000000  0.0559510200000000  0.8772310600000000   0.8053578200000000  0.1946421800000000  0.7894356000000000   0.8053578200000000  0.6107156400000000  0.7894356000000000   0.3892843600000000  0.1946421800000000  0.7894356000000000   0.9440489800000000  0.4720244800000000  0.8772310600000000   0.5279755200000000  0.4720244800000000  0.8772310600000000   0.4777626900000000  0.5222373100000000  0.2841794500000000   0.6221920400000001  0.8110960300000000  0.0491538800000000   0.0444746300000000  0.5222373100000000  0.2841794500000000   0.4777626900000000  0.9555253700000000  0.2841794500000000   0.1889039700000000  0.3778079600000000  0.0491538800000000   0.1889039700000000  0.8110960300000000  0.0491538800000000   0.1946421800000000  0.3892843600000000  0.2105644000000000   0.4720244800000000  0.5279755200000000  0.1227689400000000   0.4720244800000000  0.9440489800000000  0.1227689400000000   0.0559510200000000  0.5279755200000000  0.1227689400000000   0.6107156400000000  0.8053578200000000  0.2105644000000000   0.1946421800000000  0.8053578200000000  0.2105644000000000   0.1444293600000000  0.8555706400000000  0.6175127899999999   0.2888587000000000  0.1444293600000000  0.3824872100000000   0.7111413000000000  0.8555706400000000  0.6175127899999999   0.1444293600000000  0.2888587000000000  0.6175127899999999   0.8555706400000000  0.7111413000000000  0.3824872100000000   0.8555706400000000  0.1444293600000000  0.3824872100000000   0.8613088500000000  0.7226176900000000  0.5438977300000001   0.1386911500000000  0.8613088500000000  0.4561022700000000   0.1386911500000000  0.2773823100000000  0.4561022700000000   0.7226176900000000  0.8613088500000000  0.4561022700000000   0.2773823100000000  0.1386911500000000  0.5438977300000001   0.8613088500000000  0.1386911500000000  0.5438977300000001   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.7497800600000000   0.6666666700000000  0.3333333300000000  0.9168866000000000   0.3333333300000000  0.6666666700000000  0.0831134000000000   0.3333333300000000  0.6666666700000000  0.2502199400000000   0.0000000000000000  0.0000000000000000  0.4164467300000000   0.0000000000000000  0.0000000000000000  0.5835532700000000   0.3333333300000000  0.6666666700000000  0.9516872000000000   0.0000000000000000  0.0000000000000000  0.7149794700000001   0.0000000000000000  0.0000000000000000  0.8668471000000000   0.3333333300000000  0.6666666700000000  0.7998195700000000   0.0000000000000000  0.0000000000000000  0.2850205300000000   0.6666666700000000  0.3333333300000000  0.0483128000000000   0.6666666700000000  0.3333333300000000  0.2001804300000000   0.0000000000000000  0.0000000000000000  0.1331529000000000   0.6666666700000000  0.3333333300000000  0.6183538600000000   0.3333333300000000  0.6666666700000000  0.3816461400000000   0.3333333300000000  0.6666666700000000  0.5335137700000000   0.6666666700000000  0.3333333300000000  0.4664862300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     1 0.000 0.000 0.000