# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c655d95-0a6c-4a34-a9af-c426ae03bab1/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 La2Th8O19 / P-4m2 (115) / materials id 675564](https://mdr.nims.go.jp/datasets/0a617973-bc42-4ac6-92eb-301bdb724e99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 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>  32</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  76</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Th O   1.0     3.9377069699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9377069699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.9970062900000016 La Th O   2   8  19Direct   0.5000000000000000  0.0000000000000000  0.9430818100000000   0.0000000000000000  0.5000000000000000  0.0569181900000000   0.5000000000000000  0.0000000000000000  0.1525706100000000   0.0000000000000000  0.5000000000000000  0.2518832600000000   0.5000000000000000  0.0000000000000000  0.3511355700000000   0.0000000000000000  0.5000000000000000  0.4503793900000000   0.5000000000000000  0.0000000000000000  0.5496206100000001   0.0000000000000000  0.5000000000000000  0.6488644299999999   0.5000000000000000  0.0000000000000000  0.7481167399999999   0.0000000000000000  0.5000000000000000  0.8474293900000001   0.5000000000000000  0.5000000000000000  0.2006535400000000   0.0000000000000000  0.0000000000000000  0.3021573700000000   0.5000000000000000  0.5000000000000000  0.4005231700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5994768300000000   0.0000000000000000  0.0000000000000000  0.6978426300000000   0.5000000000000000  0.5000000000000000  0.7993464600000000   0.0000000000000000  0.0000000000000000  0.8935515400000000   0.0000000000000000  0.0000000000000000  0.7962065899999999   0.5000000000000000  0.5000000000000000  0.9008763399999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1064484600000000   0.5000000000000000  0.5000000000000000  0.0991236600000000   0.0000000000000000  0.0000000000000000  0.2037934100000000   0.5000000000000000  0.5000000000000000  0.3008568400000000   0.0000000000000000  0.0000000000000000  0.4009911500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5990088499999999   0.5000000000000000  0.5000000000000000  0.6991431600000000vasp-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     5     5     1 0.000 0.000 0.000