# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e796de9-0ea0-4157-90c3-5274fd6393c1/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 KBaLiZnF6 / R3m (160) / materials id 703273](https://mdr.nims.go.jp/datasets/d5e279e6-3209-466d-884a-ff6df82ab76d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  15</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  15</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  15</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  15</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  90</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 = 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 K Ba Li Zn F   1.0     5.6920422200000003    0.0000000000000000    0.0000000000000000    -2.8460211200000001    4.9294531700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   70.0322532299999949 K Ba Li Zn F  15  15  15  15  90Direct   0.0000000000000000  0.0000000000000000  0.2980213600000000   0.3333333300000000  0.6666666700000000  0.2658813000000000   0.0000000000000000  0.0000000000000000  0.1990280400000000   0.0000000000000000  0.0000000000000000  0.1004703000000000   0.6666666700000000  0.3333333300000000  0.0337806800000000   0.6666666700000000  0.3333333300000000  0.6313546900000000   0.0000000000000000  0.0000000000000000  0.5992146300000001   0.6666666700000000  0.3333333300000000  0.5323613800000000   0.6666666700000000  0.3333333300000000  0.4338036400000000   0.3333333300000000  0.6666666700000000  0.3671140100000000   0.3333333300000000  0.6666666700000000  0.9646880200000000   0.6666666700000000  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0.8336384300000000  0.1663615700000000  0.7666140600000000   0.5029638700000000  0.0059277300000000  0.8005767300000000   0.1659538400000000  0.8340461600000000  0.7336426100000000   0.5005941300000001  0.0011882700000000  0.7002989300000000   0.9988117300000000  0.4994058700000000  0.7002989300000000   0.6680923000000000  0.8340461600000000  0.7336426100000000   0.5005941300000001  0.4994058700000000  0.7002989300000000   0.1659538400000000  0.3319077000000000  0.7336426100000000vasp-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