# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eeac9e7c-7bf7-4dfc-a5c8-4b1b5e46fdb9/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 NdAsO4 / I4_1/amd (141) / materials id 755357](https://mdr.nims.go.jp/datasets/cdfac173-e4b3-4424-8f99-66aa9ed19d41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</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 Nd As O   1.0     7.2624699699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2624699699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4312012000000003 Nd As O   4   4  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8210999200000000  0.0000000000000000  0.6695788200000000   0.0000000000000000  0.8210999200000000  0.3304211800000000   0.0000000000000000  0.1789000800000000  0.3304211800000000   0.1789000800000000  0.0000000000000000  0.6695788200000000   0.3210999200000000  0.0000000000000000  0.0804211800000000   0.5000000000000000  0.1789000800000000  0.4195788200000000   0.5000000000000000  0.8210999200000000  0.4195788200000000   0.6789000800000000  0.0000000000000000  0.0804211800000000   0.3210999200000000  0.5000000000000000  0.1695788200000000   0.5000000000000000  0.3210999200000000  0.8304211800000000   0.5000000000000000  0.6789000800000000  0.8304211800000000   0.6789000800000000  0.5000000000000000  0.1695788200000000   0.8210999200000000  0.5000000000000000  0.5804211800000000   0.0000000000000000  0.6789000800000000  0.9195788200000000   0.0000000000000000  0.3210999200000000  0.9195788200000000   0.1789000800000000  0.5000000000000000  0.5804211800000000vasp-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     3     3     3 0.000 0.000 0.000