# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8aa3985e-660f-482e-b0e6-817c0c4ed792/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 Nd4Se3O4 / Amm2 (38) / materials id 553278](https://mdr.nims.go.jp/datasets/13c076e8-2cc3-4da1-9af3-f34a34dbdf65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/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 Nd O Se   1.0     8.3917353899999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9816865099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8189532600000007 Nd O Se   8   8   6Direct   0.2357099600000000  0.0000000000000000  0.6840870700000000   0.7642900400000000  0.0000000000000000  0.6840870700000000   0.0000000000000000  0.5000000000000000  0.4990918400000000   0.5000000000000000  0.5000000000000000  0.5186355000000000   0.2357099600000000  0.5000000000000000  0.1840870700000000   0.7642900400000000  0.5000000000000000  0.1840870700000000   0.0000000000000000  0.0000000000000000  0.9990918400000000   0.5000000000000000  0.0000000000000000  0.0186355000000000   0.7568396800000000  0.5000000000000000  0.5881349499999999   0.0000000000000000  0.0000000000000000  0.5859384500000000   0.5000000000000000  0.0000000000000000  0.6175916900000000   0.2431603200000000  0.5000000000000000  0.5881349499999999   0.7568396800000000  0.0000000000000000  0.0881349500000000   0.0000000000000000  0.5000000000000000  0.0859384500000000   0.5000000000000000  0.5000000000000000  0.1175916900000000   0.2431603200000000  0.0000000000000000  0.0881349500000000   0.3529978200000000  0.5000000000000000  0.8592197400000000   0.0000000000000000  0.5000000000000000  0.8056759000000000   0.6470021800000000  0.5000000000000000  0.8592197400000000   0.3529978200000000  0.0000000000000000  0.3592197400000000   0.0000000000000000  0.0000000000000000  0.3056759000000000   0.6470021800000000  0.0000000000000000  0.3592197400000000vasp-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     5     2 0.000 0.000 0.000