# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15b2ee26-95d1-4676-af03-f46fe0adcdf9/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 La3Pt3O11 / Pn-3 (201) / materials id 768523](https://mdr.nims.go.jp/datasets/82e738dd-de37-4e77-aba4-aa5b01367db8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  44</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 Pt O   1.0     9.4560893000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4560893000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4560893000000004 La Pt O  12  12  44Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.8637745900000000  0.8637745900000000  0.8637745900000000   0.8637745900000000  0.1362254100000000  0.1362254100000000   0.1362254100000000  0.8637745900000000  0.1362254100000000   0.1362254100000000  0.1362254100000000  0.8637745900000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.3637745900000000  0.3637745900000000  0.6362254100000000   0.3637745900000000  0.6362254100000000  0.3637745900000000   0.6362254100000000  0.3637745900000000  0.3637745900000000   0.6362254100000000  0.6362254100000000  0.6362254100000000   0.8426068300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8426068300000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3426068300000000   0.0000000000000000  0.5000000000000000  0.6573931700000000   0.0000000000000000  0.1573931700000000  0.5000000000000000   0.1573931700000000  0.5000000000000000  0.0000000000000000   0.3426068300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.8426068300000000   0.5000000000000000  0.0000000000000000  0.1573931700000000   0.5000000000000000  0.3426068300000000  0.0000000000000000   0.5000000000000000  0.6573931700000000  0.0000000000000000   0.6573931700000000  0.0000000000000000  0.5000000000000000   0.7891088100000000  0.8323090000000000  0.5030865700000000   0.7891088100000000  0.1676910000000000  0.4969134300000000   0.8323090000000000  0.5030865700000000  0.7891088100000000   0.8323090000000000  0.4969134300000000  0.2108911900000000   0.8585793100000000  0.5000000000000000  0.5000000000000000   0.8945049400000000  0.8945049400000000  0.1054950600000000   0.8945049400000000  0.1054950600000000  0.8945049400000000   0.9969134300000000  0.7108911900000000  0.6676910000000000   0.9969134300000000  0.2891088100000000  0.3323090000000000   0.0000000000000000  0.6414206900000000  0.0000000000000000   0.0000000000000000  0.3585793100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3585793100000000   0.0000000000000000  0.0000000000000000  0.6414206900000000   0.0030865700000000  0.2891088100000000  0.6676910000000000   0.0030865700000000  0.7108911900000000  0.3323090000000000   0.1054950600000000  0.8945049400000000  0.8945049400000000   0.1054950600000000  0.1054950600000000  0.1054950600000000   0.1414206900000000  0.5000000000000000  0.5000000000000000   0.1676910000000000  0.4969134300000000  0.7891088100000000   0.1676910000000000  0.5030865700000000  0.2108911900000000   0.2108911900000000  0.8323090000000000  0.4969134300000000   0.2108911900000000  0.1676910000000000  0.5030865700000000   0.2891088100000000  0.3323090000000000  0.9969134300000000   0.2891088100000000  0.6676910000000000  0.0030865700000000   0.3323090000000000  0.9969134300000000  0.2891088100000000   0.3323090000000000  0.0030865700000000  0.7108911900000000   0.3585793100000000  0.0000000000000000  0.0000000000000000   0.3945049400000000  0.3945049400000000  0.3945049400000000   0.3945049400000000  0.6054950600000000  0.6054950600000000   0.4969134300000000  0.7891088100000000  0.1676910000000000   0.4969134300000000  0.2108911900000000  0.8323090000000000   0.5000000000000000  0.8585793100000000  0.5000000000000000   0.5000000000000000  0.1414206900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8585793100000000   0.5000000000000000  0.5000000000000000  0.1414206900000000   0.5030865700000000  0.7891088100000000  0.8323090000000000   0.5030865700000000  0.2108911900000000  0.1676910000000000   0.6054950600000000  0.3945049400000000  0.6054950600000000   0.6054950600000000  0.6054950600000000  0.3945049400000000   0.6414206900000000  0.0000000000000000  0.0000000000000000   0.6676910000000000  0.9969134300000000  0.7108911900000000   0.6676910000000000  0.0030865700000000  0.2891088100000000   0.7108911900000000  0.6676910000000000  0.9969134300000000   0.7108911900000000  0.3323090000000000  0.0030865700000000vasp-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     2 0.000 0.000 0.000