# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5cbe67e-e1d2-461a-95e9-bbd9220f605a/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 NaTmO2 / C2/c (15) / materials id 754796](https://mdr.nims.go.jp/datasets/77e8299e-5b85-4210-ad75-c909048b3045)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  64</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/POSCAR-unitcell Na Tm O   1.0     6.5303197099999997    0.0000000000000000    0.0008848100000000     0.0000000000000000   12.9338569099999994    0.0000000000000000    -3.1388591199999998    0.0000000000000000    4.8772589599999998 Na Tm O   8   8  16Direct   0.0000000000000000  0.4442552900000000  0.2500000000000000   0.0000000000000000  0.3198326300000000  0.7500000000000000   0.0000000000000000  0.6801673699999999  0.2500000000000000   0.0000000000000000  0.5557447099999999  0.7500000000000000   0.5000000000000000  0.9442552900000000  0.2500000000000000   0.5000000000000000  0.8198326300000001  0.7500000000000000   0.5000000000000000  0.1801673700000000  0.2500000000000000   0.5000000000000000  0.0557447100000000  0.7500000000000000   0.5000000000000000  0.3066421600000000  0.7500000000000000   0.5000000000000000  0.5671264000000000  0.7500000000000000   0.5000000000000000  0.4328736000000000  0.2500000000000000   0.5000000000000000  0.6933578400000000  0.2500000000000000   0.0000000000000000  0.8066421600000000  0.7500000000000000   0.0000000000000000  0.0671264000000000  0.7500000000000000   0.0000000000000000  0.9328736000000000  0.2500000000000000   0.0000000000000000  0.1933578400000000  0.2500000000000000   0.2968907900000000  0.5635175299999999  0.2934533400000000   0.7289852400000000  0.6880515300000001  0.7085578900000000   0.2710147600000000  0.6880515300000001  0.7914421100000000   0.2968907900000000  0.4364824700000000  0.7934533400000000   0.7031092100000000  0.5635175299999999  0.2065466600000000   0.7289852400000000  0.3119484700000000  0.2085578900000000   0.2710147600000000  0.3119484700000000  0.2914421100000000   0.7031092100000000  0.4364824700000000  0.7065466600000000   0.7968907900000000  0.0635175300000000  0.2934533400000000   0.2289852400000000  0.1880515300000000  0.7085578900000000   0.7710147600000000  0.1880515300000000  0.7914421100000000   0.7968907900000000  0.9364824700000000  0.7934533400000000   0.2031092100000000  0.0635175300000000  0.2065466600000000   0.2289852400000000  0.8119484700000000  0.2085578900000000   0.7710147600000000  0.8119484700000000  0.2914421100000000   0.2031092100000000  0.9364824700000000  0.7065466600000000vasp-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     4     2     4 0.000 0.000 0.000