# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a6c4987-0de0-4fb5-b980-18fe54ff1ba6/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 LaNb7O19 / P321 (150) / materials id 28200](https://mdr.nims.go.jp/datasets/219a5098-ec5c-48b8-ba25-c365ffb000e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  14</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   2</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O Nb La   1.0     6.2670019699999999    0.0000000000000000    0.0000000000000000    -3.1335009800000000    5.4273829100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2397646199999990 O Nb La  38  14   2Direct   0.3333333300000000  0.6666666700000000  0.6809628200000000   0.3333333300000000  0.6666666700000000  0.5146699300000002   0.3333333300000000  0.6666666700000000  0.2830711200000000   0.3333333300000000  0.6666666700000000  0.0236597800000000   0.6666666700000000  0.3333333300000000  0.7169288800000000   0.6666666700000000  0.3333333300000000  0.4853300700000000   0.6666666700000000  0.3333333300000000  0.3190371800000000   0.6666666700000000  0.3333333300000000  0.9763402200000000   0.0502098200000000  0.4288512100000000  0.7908535999999999   0.3786413700000000  0.9497901800000000  0.7908535999999999   0.5711487900000001  0.6213586300000000  0.7908535999999999   0.0421544600000000  0.4189211500000000  0.4032564700000000   0.3767667100000000  0.9578455400000000  0.4032564700000000   0.5810788499999999  0.6232332899999999  0.4032564700000000   0.9578455400000000  0.3767667100000000  0.5967435300000000   0.4189211500000000  0.0421544600000000  0.5967435300000000   0.2458657400000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2458657400000000  0.0000000000000000   0.7541342600000001  0.7541342600000001  0.0000000000000000   0.9994576400000000  0.7504686400000000  0.3067695400000000   0.2495313600000000  0.2489890000000000  0.3067695400000000   0.7510110000000000  0.0005423600000000  0.3067695400000000   0.0000000000000000  0.7530564100000000  0.5000000000000000   0.2469435900000000  0.2469435900000000  0.5000000000000000   0.7530564100000000  0.0000000000000000  0.5000000000000000   0.0005423600000000  0.7510110000000000  0.6932304600000000   0.2489890000000000  0.2495313600000000  0.6932304600000000   0.7504686400000000  0.9994576400000000  0.6932304600000000   0.3832638000000000  0.4387608700000000  0.9054493299999999   0.5612391299999999  0.9445029300000000  0.9054493299999999   0.0554970700000000  0.6167362000000001  0.9054493299999999   0.4387608700000000  0.3832638000000000  0.0945506700000000   0.6167362000000001  0.0554970700000000  0.0945506700000000   0.9445029300000000  0.5612391299999999  0.0945506700000000   0.6213586300000000  0.5711487900000001  0.2091464000000000   0.4288512100000000  0.0502098200000000  0.2091464000000000   0.9497901800000000  0.3786413700000000  0.2091464000000000   0.6232332899999999  0.5810788499999999  0.5967435300000000   0.3333333300000000  0.6666666700000000  0.8414168399999999   0.6666666700000000  0.3333333300000000  0.1585831600000000   0.9977579200000000  0.3618151800000000  0.6879626000000000   0.3640572800000000  0.0022420800000000  0.6879626000000000   0.6381848200000000  0.6359427200000001  0.6879626000000000   0.0000000000000000  0.3629799600000000  0.5000000000000000   0.3629799600000000  0.0000000000000000  0.5000000000000000   0.6370200400000000  0.6370200400000000  0.5000000000000000   0.0022420800000000  0.3640572800000000  0.3120374000000000   0.3618151800000000  0.9977579200000000  0.3120374000000000   0.6359427200000001  0.6381848200000000  0.3120374000000000   0.0000000000000000  0.6412318200000000  0.0000000000000000   0.6412318200000000  0.0000000000000000  0.0000000000000000   0.3587681800000000  0.3587681800000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1534885200000000   0.6666666700000000  0.3333333300000000  0.8465114800000000vasp-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     4     4     1 0.000 0.000 0.000