# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14f2bc5f-befe-4338-a836-d69303dc5874/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 La3ScO6 / R-3 (148) / materials id 752569](https://mdr.nims.go.jp/datasets/f97962b6-5bf0-4916-a8d1-fcec12c980e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  36</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 Sc O   1.0     9.9320709899999997    0.0000000200000000    0.0000000000000000    -4.9660355100000002    8.6014257900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3459141999999993 La Sc O  18   6  36Direct   0.0406626400000000  0.7738062999999999  0.7044186299999999   0.7738062999999999  0.7331436600000000  0.2955813700000000   0.2668563400000000  0.0406626400000000  0.2955813700000000   0.7331436600000000  0.9593373600000000  0.7044186299999999   0.2261937000000000  0.2668563400000000  0.7044186299999999   0.9593373600000000  0.2261937000000000  0.2955813700000000   0.7073293100000000  0.1071396300000000  0.0377519600000000   0.4404729700000000  0.0664769900000000  0.6289147100000000   0.9335230100000000  0.3739959800000000  0.6289147100000000   0.3998103200000000  0.2926706900000000  0.0377519600000000   0.8928603700000000  0.6001896799999999  0.0377519600000000   0.6260040200000000  0.5595270299999999  0.6289147100000000   0.3739959800000000  0.4404729700000000  0.3710852900000000   0.1071396300000000  0.3998103200000000  0.9622480400000000   0.6001896799999999  0.7073293100000000  0.9622480400000000   0.0664769900000000  0.6260040200000000  0.3710852900000000   0.5595270299999999  0.9335230100000000  0.3710852900000000   0.2926706900000000  0.8928603700000000  0.9622480400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1295382000000000  0.6355249300000000  0.5725568800000000   0.6355249300000000  0.5059867300000001  0.4274431200000000   0.0272194800000000  0.8452779600000000  0.3857893000000000   0.4940132700000000  0.1295382000000000  0.4274431200000000   0.8452779600000000  0.8180584800000000  0.6142107000000000   0.1819415200000000  0.0272194800000000  0.6142107000000000   0.8180584800000000  0.9727805200000000  0.3857893000000000   0.1547220400000000  0.1819415200000000  0.3857893000000000   0.5059867300000001  0.8704618000000000  0.5725568800000000   0.9727805200000000  0.1547220400000000  0.6142107000000000   0.3644750700000000  0.4940132700000000  0.5725568800000000   0.8704618000000000  0.3644750700000000  0.4274431200000000   0.7962048700000000  0.9688582700000000  0.9058902100000000   0.3021916000000000  0.8393200600000000  0.7607764500000000   0.6938861400000000  0.1786112900000000  0.7191226300000000   0.1606799400000000  0.4628715400000000  0.7607764500000000   0.5119446200000000  0.1513918200000000  0.9475440400000000   0.8486081800000000  0.3605528100000000  0.9475440400000000   0.4847251500000000  0.3061138600000000  0.7191226300000000   0.8213887100000000  0.5152748500000000  0.7191226300000000   0.1726534000000000  0.2037951300000000  0.9058902100000000   0.6394471900000001  0.4880553800000000  0.9475440400000000   0.0311417300000000  0.8273466000000000  0.9058902100000000   0.5371284599999999  0.6978084000000000  0.7607764500000000   0.4628715400000000  0.3021916000000000  0.2392235500000000   0.9688582700000000  0.1726534000000000  0.0941097900000000   0.3605528100000000  0.5119446200000000  0.0524559600000000   0.8273466000000000  0.7962048700000000  0.0941097900000000   0.1786112900000000  0.4847251500000000  0.2808773700000000   0.5152748500000000  0.6938861400000000  0.2808773700000000   0.1513918200000000  0.6394471900000001  0.0524559600000000   0.4880553800000000  0.8486081800000000  0.0524559600000000   0.8393200600000000  0.5371284599999999  0.2392235500000000   0.3061138600000000  0.8213887100000000  0.2808773700000000   0.6978084000000000  0.1606799400000000  0.2392235500000000   0.2037951300000000  0.0311417300000000  0.0941097900000000vasp-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