# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de089b9b-4a26-4d4e-bd19-1a2763eae24d/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 LaNb3O9 / Cm (8) / materials id 757457](https://mdr.nims.go.jp/datasets/cdc3999e-0778-471b-b191-72c2f5405c1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  72</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 Nb O   1.0    16.7724489900000009    0.0000000000000000   -0.0587207200000000     0.0000000000000000    5.5655079100000000    0.0000000000000000    -5.6140885000000003    0.0000000000000000    7.9972934200000001 La Nb O   4  12  36Direct   0.6672184400000001  0.0000000000000000  0.9990198300000001   0.8262470300000000  0.5000000000000000  0.9983343000000000   0.1672184400000000  0.5000000000000000  0.9990198300000001   0.3262470300000000  0.0000000000000000  0.9983343000000000   0.4092784900000000  0.0000000000000000  0.7495934799999999   0.2528412200000000  0.0000000000000000  0.2657023800000000   0.4233629600000000  0.5000000000000000  0.2576699400000000   0.5695898100000000  0.5000000000000000  0.7404057300000000   0.7397580900000000  0.0000000000000000  0.7308098100000000   0.5833640099999999  0.0000000000000000  0.2468435600000000   0.9092784899999999  0.5000000000000000  0.7495934799999999   0.7528412200000000  0.5000000000000000  0.2657023800000000   0.9233629600000000  0.0000000000000000  0.2576699400000000   0.0695898100000000  0.0000000000000000  0.7404057300000000   0.2397580900000000  0.5000000000000000  0.7308098100000000   0.0833640100000000  0.5000000000000000  0.2468435600000000   0.4945587500000000  0.0000000000000000  0.9992032100000000   0.1597911500000000  0.2575593100000000  0.2262744300000000   0.1597911500000000  0.7424406900000000  0.2262744300000000   0.3195351000000000  0.5000000000000000  0.0012538300000000   0.6733777200000000  0.5000000000000000  0.9973602700000000   0.4955796700000000  0.5000000000000000  0.4995925500000000   0.3307164800000000  0.0000000000000000  0.5035782400000000   0.3216311700000000  0.7497741400000000  0.2267381500000000   0.5072154600000001  0.7623948600000000  0.7713208700000000   0.4856791800000000  0.7625798000000000  0.2294146600000000   0.5072154600000001  0.2376051400000000  0.7713208700000000   0.3216311700000000  0.2502258600000000  0.2267381500000000   0.6706099999999999  0.7503578100000000  0.7717452000000000   0.6612747200000000  0.0000000000000000  0.4940215700000000   0.6706099999999999  0.2496421900000000  0.7717452000000000   0.4856791800000000  0.2374202000000000  0.2294146600000000   0.8317577400000000  0.2580457400000000  0.7700962500000000   0.8317577400000000  0.7419542600000000  0.7700962500000000   0.9945587500000000  0.5000000000000000  0.9992032100000000   0.6597911500000000  0.7575593100000000  0.2262744300000000   0.6597911500000000  0.2424406900000000  0.2262744300000000   0.8195351000000000  0.0000000000000000  0.0012538300000000   0.1733777200000000  0.0000000000000000  0.9973602700000000   0.9955796700000000  0.0000000000000000  0.4995925500000000   0.8307164800000000  0.5000000000000000  0.5035782400000000   0.8216311700000000  0.2497741400000000  0.2267381500000000   0.0072154600000000  0.2623948600000000  0.7713208700000000   0.9856791800000000  0.2625798000000000  0.2294146600000000   0.0072154600000000  0.7376051400000000  0.7713208700000000   0.8216311700000000  0.7502258600000000  0.2267381500000000   0.1706100000000000  0.2503578100000000  0.7717452000000000   0.1612747200000000  0.5000000000000000  0.4940215700000000   0.1706100000000000  0.7496421900000000  0.7717452000000000   0.9856791800000000  0.7374202000000001  0.2294146600000000   0.3317577400000000  0.7580457400000000  0.7700962500000000   0.3317577400000000  0.2419542600000000  0.7700962500000000vasp-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     1     4     2 0.000 0.000 0.000