# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e97f034f-b6f7-446d-97cc-368c07d7102d/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 Cs3Ga2F9 / P6_3cm (185) / materials id 556103](https://mdr.nims.go.jp/datasets/675b6f26-327c-47f4-a693-16943dd9cbdd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  54</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 Cs Ga F   1.0    10.8366747700000001    0.0000000000000000    0.0000000000000000    -5.4183373899999996    9.3848356499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8160200999999994 Cs Ga F  18  12  54Direct   0.6798257999999999  0.0000000000000000  0.8182228100000000   0.6555022600000000  0.0000000000000000  0.5007425900000000   0.0000000000000000  0.3201742000000000  0.3182228100000000   0.3201742000000000  0.3201742000000000  0.8182228100000000   0.0000000000000000  0.3376000500000000  0.6473328000000000   0.3201742000000000  0.0000000000000000  0.3182228100000000   0.3444977400000000  0.3444977400000000  0.5007425900000000   0.6555022600000000  0.6555022600000000  0.0007425900000000   0.0000000000000000  0.6555022600000000  0.5007425900000000   0.6623999500000000  0.6623999500000000  0.6473328000000000   0.3376000500000000  0.3376000500000000  0.1473328000000000   0.6623999500000000  0.0000000000000000  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0.6666666700000000  0.3333333300000000  0.9167353000000000   0.0000000000000000  0.0000000000000000  0.4025773900000000   0.1837377900000000  0.6685717200000000  0.6669918100000001   0.1990287000000000  0.5355324699999999  0.8202762700000000   0.5137233800000001  0.1844813700000000  0.4737045900000000   0.1844813700000000  0.5137233800000001  0.4737045900000000   0.8486209100000000  0.0000000000000000  0.6506812600000000   0.8009713000000001  0.4644675300000000  0.3202762700000000   0.1514013500000000  0.0000000000000000  0.8466030500000000   0.8009713000000001  0.3365037600000000  0.8202762700000000   0.4848339300000000  0.8162622100000000  0.6669918100000001   0.0000000000000000  0.1513790900000000  0.1506812600000000   0.8162622100000000  0.4848339300000000  0.6669918100000001   0.3314282800000000  0.8162622100000000  0.1669918100000000   0.6634962400000000  0.4644675300000000  0.8202762700000000   0.6634962400000000  0.1990287000000000  0.3202762700000000   0.5151660700000000  0.1837377900000000  0.1669918100000000   0.8486209100000000  0.8486209100000000  0.1506812600000000   0.1837377900000000  0.5151660700000000  0.1669918100000000   0.3292420100000000  0.5137233800000001  0.9737045900000000   0.4644675300000000  0.6634962400000000  0.8202762700000000   0.5355324699999999  0.3365037600000000  0.3202762700000000   0.0000000000000000  0.8485986500000000  0.3466030500000000   0.3365037600000000  0.5355324699999999  0.3202762700000000   0.0000000000000000  0.8486209100000000  0.6506812600000000   0.8485986500000000  0.0000000000000000  0.3466030500000000   0.5355324699999999  0.1990287000000000  0.8202762700000000   0.1328633300000000  0.0000000000000000  0.4988762300000000   0.6685717200000000  0.1837377900000000  0.6669918100000001   0.3292420100000000  0.8155186300000000  0.4737045900000000   0.8485986500000000  0.8485986500000000  0.8466030500000000   0.4862766200000000  0.6707579900000000  0.4737045900000000   0.6707579900000000  0.1844813700000000  0.9737045900000000   0.0000000000000000  0.1328633300000000  0.4988762300000000   0.1514013500000000  0.1514013500000000  0.3466030500000000   0.3314282800000000  0.5151660700000000  0.6669918100000001   0.1844813700000000  0.6707579900000000  0.9737045900000000   0.0000000000000000  0.1514013500000000  0.8466030500000000   0.4862766200000000  0.8155186300000000  0.9737045900000000   0.8671366700000001  0.8671366700000001  0.4988762300000000   0.1513790900000000  0.0000000000000000  0.1506812600000000   0.4644675300000000  0.8009713000000001  0.3202762700000000   0.8671366700000001  0.0000000000000000  0.9988762300000000   0.5151660700000000  0.3314282800000000  0.6669918100000001   0.6707579900000000  0.4862766200000000  0.4737045900000000   0.5137233800000001  0.3292420100000000  0.9737045900000000   0.3365037600000000  0.8009713000000001  0.8202762700000000   0.4848339300000000  0.6685717200000000  0.1669918100000000   0.0000000000000000  0.8671366700000001  0.9988762300000000   0.1990287000000000  0.6634962400000000  0.3202762700000000   0.8155186300000000  0.3292420100000000  0.4737045900000000   0.1328633300000000  0.1328633300000000  0.9988762300000000   0.6685717200000000  0.4848339300000000  0.1669918100000000   0.1513790900000000  0.1513790900000000  0.6506812600000000   0.8162622100000000  0.3314282800000000  0.1669918100000000   0.8155186300000000  0.4862766200000000  0.9737045900000000vasp-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     1 0.000 0.000 0.000