# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18323c8a-e279-4bf2-b166-ede8dd3b0dbb/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 TmAsO4 / I4_1/amd (141) / materials id 771977](https://mdr.nims.go.jp/datasets/0abf3658-7ff2-44b1-b6ba-edf6cd25f613)

## 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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm As O   1.0     6.9557361300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9557361300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2163681200000003 Tm 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   0.8167816400000000  0.0000000000000000  0.6791258600000001   0.0000000000000000  0.8167816400000000  0.3208741400000000   0.0000000000000000  0.1832183600000000  0.3208741400000000   0.1832183600000000  0.0000000000000000  0.6791258600000001   0.3167816400000000  0.0000000000000000  0.0708741400000000   0.5000000000000000  0.8167816400000000  0.4291258600000000   0.5000000000000000  0.1832183600000000  0.4291258600000000   0.6832183600000000  0.0000000000000000  0.0708741400000000   0.3167816400000000  0.5000000000000000  0.1791258600000000   0.5000000000000000  0.3167816400000000  0.8208741400000000   0.5000000000000000  0.6832183600000000  0.8208741400000000   0.6832183600000000  0.5000000000000000  0.1791258600000000   0.8167816400000000  0.5000000000000000  0.5708741399999999   0.0000000000000000  0.3167816400000000  0.9291258600000000   0.0000000000000000  0.6832183600000000  0.9291258600000000   0.1832183600000000  0.5000000000000000  0.5708741399999999vasp-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