# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7f2dede-7c5b-481a-88a6-9015669ced34/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 Li6CaCeO6 / P-31c (163) / materials id 556301](https://mdr.nims.go.jp/datasets/9faa1701-d836-4910-b7ad-267dd621a838)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </c></rc>    <rc><c>  48</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Ca Ce O   1.0     5.7861335399999998    0.0000000000000000    0.0000000000000000    -2.8930667600000000    5.0109386300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5942360900000008 Li Ca Ce O  12   2   2  12Direct   0.9404467200000000  0.6307913400000000  0.9352666600000000   0.6903446100000000  0.0595532800000000  0.9352666600000000   0.9404467200000000  0.3096553900000000  0.5647333400000000   0.0595532800000000  0.3692086600000000  0.0647333400000000   0.3692086600000000  0.0595532800000000  0.5647333400000000   0.3096553900000000  0.9404467200000000  0.0647333400000000   0.6903446100000000  0.6307913400000000  0.5647333400000000   0.3096553900000000  0.3692086600000000  0.4352666600000000   0.6307913400000000  0.9404467200000000  0.4352666600000000   0.0595532800000000  0.6903446100000000  0.4352666600000000   0.3692086600000000  0.3096553900000000  0.9352666600000000   0.6307913400000000  0.6903446100000000  0.0647333400000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.9575010700000000  0.6542219700000000  0.1188745400000000   0.6967209000000000  0.0424989300000000  0.1188745400000000   0.3032791000000000  0.3457780300000000  0.6188745400000000   0.3457780300000000  0.0424989300000000  0.3811254600000000   0.0424989300000000  0.3457780300000000  0.8811254600000000   0.6967209000000000  0.6542219700000000  0.3811254600000000   0.9575010700000000  0.3032791000000000  0.3811254600000000   0.3032791000000000  0.9575010700000000  0.8811254600000000   0.0424989300000000  0.6967209000000000  0.6188745400000000   0.6542219700000000  0.9575010700000000  0.6188745400000000   0.6542219700000000  0.6967209000000000  0.8811254600000000   0.3457780300000000  0.3032791000000000  0.1188745400000000vasp-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     2 0.000 0.000 0.000