# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af0ce07b-f522-42d6-b587-9456ef6e8f88/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 KLa2NbO6 / C2/m (12) / materials id 554034](https://mdr.nims.go.jp/datasets/3883141a-d91c-42da-8615-5bf8c40da8f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 K La Nb O   1.0    12.7089388700000008    0.0000000000000000   -0.0210224300000000     0.0000000000000000    5.7548438900000001    0.0000000000000000    -2.4551357800000000    0.0000000000000000    8.5355142700000002 K La Nb O   4   8   4  24Direct   0.1158782300000000  0.0000000000000000  0.4816503300000000   0.3841217700000000  0.5000000000000000  0.5183496700000000   0.6158782300000001  0.5000000000000000  0.4816503300000000   0.8841217700000000  0.0000000000000000  0.5183496700000000   0.1299435300000000  0.0000000000000000  0.9288033400000000   0.3700564700000000  0.5000000000000000  0.0711966600000000   0.0889842100000000  0.5000000000000000  0.2050884200000000   0.4110157900000000  0.0000000000000000  0.7949115800000000   0.6299435300000000  0.5000000000000000  0.9288033400000000   0.8700564700000000  0.0000000000000000  0.0711966600000000   0.5889842100000000  0.0000000000000000  0.2050884200000000   0.9110157900000000  0.5000000000000000  0.7949115800000000   0.3411340300000000  0.0000000000000000  0.2959559400000000   0.1588659700000000  0.5000000000000000  0.7040440600000000   0.8411340300000000  0.5000000000000000  0.2959559400000000   0.6588659700000000  0.0000000000000000  0.7040440600000000   0.0476841800000000  0.2676982100000000  0.7088307400000000   0.4523158200000000  0.7676982100000000  0.2911692600000000   0.0000000000000000  0.2520081900000000  0.0000000000000000   0.2362990100000000  0.2334194000000000  0.1666783900000000   0.4523158200000000  0.2323017900000000  0.2911692600000000   0.2637009900000000  0.2665806000000000  0.8333216100000000   0.2637009900000000  0.7334194000000001  0.8333216100000000   0.1754357100000000  0.5000000000000000  0.5030999100000000   0.3245642900000000  0.0000000000000000  0.4969000900000000   0.0000000000000000  0.7479918100000000  0.0000000000000000   0.2362990100000000  0.7665805999999999  0.1666783900000000   0.0476841800000000  0.7323017900000000  0.7088307400000000   0.5476841800000001  0.7676982100000000  0.7088307400000000   0.9523158200000000  0.2676982100000000  0.2911692600000000   0.5000000000000000  0.7520081900000000  0.0000000000000000   0.7362990100000000  0.7334194000000001  0.1666783900000000   0.9523158200000000  0.7323017900000000  0.2911692600000000   0.7637009900000000  0.7665805999999999  0.8333216100000000   0.7637009900000000  0.2334194000000000  0.8333216100000000   0.6754357100000000  0.0000000000000000  0.5030999100000000   0.8245642900000000  0.5000000000000000  0.4969000900000000   0.5000000000000000  0.2479918100000000  0.0000000000000000   0.7362990100000000  0.2665806000000000  0.1666783900000000   0.5476841800000001  0.2323017900000000  0.7088307400000000vasp-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     3     2 0.000 0.000 0.000