# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c81b1e11-a09f-4688-97f8-5544712f6c55/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 La2Se2O / P2_1/c (14) / materials id 753822](https://mdr.nims.go.jp/datasets/ec0c1e6e-de58-4925-8ef3-ad7672cc1717)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 Se O   1.0     8.8808795899999993    0.0000000000000000    0.0199809900000000     0.0000000000000000    7.3951166099999996    0.0000000000000000    -1.2430307199999999    0.0000000000000000    7.2566847200000000 La Se O   8   8   4Direct   0.8575096799999999  0.5533175500000000  0.2447943500000000   0.8575096799999999  0.9466824500000000  0.7447943500000000   0.5764036500000000  0.1429760100000000  0.3217864800000000   0.5764036500000000  0.3570239900000000  0.8217864800000000   0.4235963500000000  0.6429760099999999  0.1782135200000000   0.4235963500000000  0.8570239900000001  0.6782135200000000   0.1424903200000000  0.0533175500000000  0.2552056500000000   0.1424903200000000  0.4466824500000000  0.7552056500000000   0.9212363200000000  0.2243610500000000  0.4728512000000000   0.9212363200000000  0.2756389500000000  0.9728512000000000   0.6767935400000000  0.8647569600000000  0.0593215200000000   0.6767935400000000  0.6352430400000000  0.5593215200000000   0.3232064600000000  0.3647569600000000  0.4406784800000000   0.3232064600000000  0.1352430400000000  0.9406784800000000   0.0787636800000000  0.7243610500000000  0.0271488000000000   0.0787636800000000  0.7756389500000000  0.5271488000000000   0.6143206900000000  0.4152005100000000  0.1488961700000000   0.6143206900000000  0.0847994900000000  0.6488961700000000   0.3856793100000000  0.9152005100000000  0.3511038300000000   0.3856793100000000  0.5847994900000000  0.8511038300000000vasp-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     3 0.000 0.000 0.000