# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c715e5a-a84f-4b55-9a1e-4e176cf8dc99/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 TmTaO4 / P2_1/c (14) / materials id 756898](https://mdr.nims.go.jp/datasets/8e564be0-537c-45e1-9f50-f3c8e8874b0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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/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 Ta O   1.0     7.4090592700000002    0.0000000000000000    0.0513260900000000     0.0000000000000000    5.2224197900000000    0.0000000000000000    -1.0254014800000000    0.0000000000000000    7.3912261499999996 Tm Ta O   4   4  16Direct   0.3559050700000000  0.7221151299999999  0.1122379900000000   0.3559050700000000  0.7778848700000001  0.6122379900000000   0.6440949300000001  0.2221151300000000  0.3877620100000000   0.6440949300000001  0.2778848700000000  0.8877620100000000   0.1645691200000000  0.2272057500000000  0.3158314200000000   0.1645691200000000  0.2727942500000000  0.8158314200000000   0.8354308800000000  0.7272057500000000  0.1841685800000000   0.8354308800000000  0.7727942500000000  0.6841685800000000   0.0715644900000000  0.8983073400000000  0.1846131900000000   0.0715644900000000  0.6016926600000000  0.6846131900000000   0.1685183200000000  0.3815140400000000  0.0670099700000000   0.1685183200000000  0.1184859600000000  0.5670099700000000   0.3284326300000000  0.5036571399999998  0.3837505400000000   0.3923032300000000  0.0079434600000000  0.3309017800000000   0.3284326300000000  0.9963428600000001  0.8837505400000000   0.3923032300000000  0.4920565400000000  0.8309017800000000   0.6076967700000000  0.5079434600000000  0.1690982200000000   0.6715673700000000  0.0036571400000000  0.1162494600000000   0.6076967700000000  0.9920565400000000  0.6690982200000000   0.6715673700000000  0.4963428600000000  0.6162494600000000   0.8314816800000000  0.8815140400000000  0.4329900300000000   0.8314816800000000  0.6184859600000000  0.9329900300000000   0.9284355100000000  0.3983073400000000  0.3153868100000000   0.9284355100000000  0.1016926600000000  0.8153868100000000vasp-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     4     3 0.000 0.000 0.000