# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/196011ea-1341-408e-9fff-fed2802574d8/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 La(ClO4)3 / P6_3/m (176) / materials id 768419](https://mdr.nims.go.jp/datasets/528785f4-be9a-47f9-a340-1d4bf37fef16)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 = 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 La Cl O   1.0     9.4433817500000004    0.0000000000000000    0.0000000000000000    -4.7216908599999998    8.1782084800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9039469899999997 La Cl O   2   6  24Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3863453700000000  0.2930957800000000  0.7500000000000000   0.9067503900000000  0.6136546300000000  0.7500000000000000   0.7069042200000000  0.0932496100000000  0.7500000000000000   0.2930957800000000  0.9067503900000000  0.2500000000000000   0.0932496100000000  0.3863453700000000  0.2500000000000000   0.6136546300000000  0.7069042200000000  0.2500000000000000   0.2140646300000000  0.1957759400000000  0.7500000000000000   0.5578654900000000  0.5317383400000000  0.2500000000000000   0.4556278600000000  0.2576101500000000  0.9494363800000000   0.4556278600000000  0.2576101500000000  0.5505636199999999   0.4682616600000000  0.0261271400000000  0.2500000000000000   0.8019822900000000  0.5443721400000000  0.5505636199999999   0.8019822900000000  0.5443721400000000  0.9494363800000000   0.9817113100000000  0.7859353700000000  0.7500000000000000   0.7423898500000000  0.1980177100000000  0.9494363800000000   0.7423898500000000  0.1980177100000000  0.5505636199999999   0.1957759400000000  0.9817113100000000  0.2500000000000000   0.0261271400000000  0.5578654900000000  0.7500000000000000   0.9738728600000000  0.4421345100000000  0.2500000000000000   0.8042240600000000  0.0182886900000000  0.7500000000000000   0.2576101500000000  0.8019822900000000  0.4494363800000000   0.2576101500000000  0.8019822900000000  0.0505636200000000   0.0182886900000000  0.2140646300000000  0.2500000000000000   0.1980177100000000  0.4556278600000000  0.0505636200000000   0.1980177100000000  0.4556278600000000  0.4494363800000000   0.5317383400000000  0.9738728600000000  0.7500000000000000   0.5443721400000000  0.7423898500000000  0.0505636200000000   0.5443721400000000  0.7423898500000000  0.4494363800000000   0.4421345100000000  0.4682616600000000  0.7500000000000000   0.7859353700000000  0.8042240600000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000