# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b35f9377-c098-4255-a498-49b6abbc97e9/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 KCaF3 / P2_1/m (11) / materials id 643749](https://mdr.nims.go.jp/datasets/3922c3d8-8096-4731-bf2d-e508f67f9d0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Ca F   1.0     6.1205912900000001   -0.0000000100000000    0.0208810400000000    -0.0000000100000000    8.6986465899999992    0.0000000500000000    -0.0211825500000000    0.0000000500000000    6.2148562900000002 K Ca F   4   4  12Direct   0.0096281700000000  0.7499999900000001  0.5383706100000001   0.9903718300000000  0.2500000100000000  0.4616293900000000   0.4903627100000000  0.7499999900000001  0.0383656500000000   0.5096372900000000  0.2500000100000000  0.9616343500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9233411900000000  0.7499999900000001  0.9752227700000000   0.0766588100000000  0.2500000100000000  0.0247772300000000   0.5766512699999999  0.7500000000000000  0.4752231300000000   0.4233487300000000  0.2500000000000000  0.5247768700000000   0.7112111800000001  0.4591943900000000  0.2123701600000000   0.2887888200000000  0.5408056100000000  0.7876298400000000   0.2887887100000000  0.9591943400000000  0.7876296899999999   0.7112112900000001  0.0408056600000000  0.2123703100000000   0.2112214600000000  0.5408084900000000  0.2876305300000000   0.7887785400000000  0.4591915100000000  0.7123694700000001   0.7887784100000000  0.0408085500000000  0.7123695999999999   0.2112215900000000  0.9591914499999999  0.2876304000000000vasp-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     3     2     3 0.000 0.000 0.000