# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fdb9135c-79f7-448c-9013-af22a822d6b3/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 Lu3TaO7 / C222_1 (20) / materials id 755660](https://mdr.nims.go.jp/datasets/45ec718d-2092-4dbd-9aa6-9e459ad3ad9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</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 Lu Ta O   1.0     7.3501717199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2261851900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2387840199999998 Lu Ta O  12   4  28Direct   0.7314549600000000  0.2676519700000000  0.2601822400000000   0.2685450400000000  0.2676519700000000  0.2398177600000000   0.4626996200000000  0.0000000000000000  0.0000000000000000   0.5373003800000000  0.0000000000000000  0.5000000000000000   0.2685450400000000  0.7323480300000000  0.7601822400000000   0.7314549600000000  0.7323480300000000  0.7398177600000000   0.2314549600000000  0.7676519700000000  0.2601822400000000   0.7685450400000000  0.7676519700000000  0.2398177600000000   0.9626996200000000  0.5000000000000000  0.0000000000000000   0.0373003800000000  0.5000000000000000  0.5000000000000000   0.7685450400000000  0.2323480300000000  0.7601822400000000   0.2314549600000000  0.2323480300000000  0.7398177600000000   0.0014888600000000  0.0000000000000000  0.5000000000000000   0.9985111400000000  0.0000000000000000  0.0000000000000000   0.5014888600000000  0.5000000000000000  0.5000000000000000   0.4985111400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5769481900000000  0.7500000000000000   0.5000000000000000  0.8601210900000000  0.7500000000000000   0.1816709000000000  0.8691760100000000  0.5492260400000000   0.8183291000000000  0.8691760100000000  0.9507739600000000   0.5000000000000000  0.8708460099999999  0.2500000000000000   0.7892085600000001  0.8757522000000000  0.5242992100000000   0.2107914400000000  0.8757522000000000  0.9757007900000000   0.2107914400000000  0.1242478000000000  0.0242992100000000   0.7892085600000001  0.1242478000000000  0.4757007900000000   0.5000000000000000  0.1291539900000000  0.7500000000000000   0.8183291000000000  0.1308239900000000  0.0492260400000000   0.1816709000000000  0.1308239900000000  0.4507739600000000   0.5000000000000000  0.1398789100000000  0.2500000000000000   0.5000000000000000  0.4230518100000000  0.2500000000000000   0.0000000000000000  0.0769481900000000  0.7500000000000000   0.0000000000000000  0.3601210900000000  0.7500000000000000   0.6816709000000001  0.3691760100000000  0.5492260400000000   0.3183291000000000  0.3691760100000000  0.9507739600000000   0.0000000000000000  0.3708460100000000  0.2500000000000000   0.2892085600000000  0.3757522000000000  0.5242992100000000   0.7107914399999999  0.3757522000000000  0.9757007900000000   0.7107914399999999  0.6242478000000000  0.0242992100000000   0.2892085600000000  0.6242478000000000  0.4757007900000000   0.0000000000000000  0.6291539900000001  0.7500000000000000   0.3183291000000000  0.6308239900000000  0.0492260400000000   0.6816709000000001  0.6308239900000000  0.4507739600000000   0.0000000000000000  0.6398789100000000  0.2500000000000000   0.0000000000000000  0.9230518100000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000