# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/905c0fe9-2b5e-47d4-a3ca-9cf7663e2f5b/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 Li5TaO5 / C2/m (12) / materials id 755013](https://mdr.nims.go.jp/datasets/3d67865c-cb5c-4bd0-9527-cbdb19ffbfe2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  60</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 = 648.744200     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 = 648.744200     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 Li Ta O   1.0     9.6795798099999999    0.0000000000000000    0.0115648100000000     0.0000000000000000    3.9955019699999998    0.0000000000000000    -1.8512280600000000    0.0000000000000000    5.4805213500000001 Li Ta O  10   2  10Direct   0.7875951500000000  0.5000000000000000  0.6547040500000000   0.8086937199999999  0.5000000000000000  0.1394581800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6913062800000001  0.0000000000000000  0.8605418200000000   0.7124048500000000  0.0000000000000000  0.3452959500000000   0.2875951500000000  0.0000000000000000  0.6547040500000000   0.3086937200000000  0.0000000000000000  0.1394581800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1913062800000000  0.5000000000000000  0.8605418200000000   0.2124048500000000  0.5000000000000000  0.3452959500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6465786499999999  0.5000000000000000  0.8262575700000000   0.6570669000000000  0.5000000000000000  0.3187849100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8429331000000000  0.0000000000000000  0.6812150900000000   0.8534213500000000  0.0000000000000000  0.1737424300000000   0.1465786500000000  0.0000000000000000  0.8262575700000000   0.1570669000000000  0.0000000000000000  0.3187849100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3429331000000000  0.5000000000000000  0.6812150900000000   0.3534213500000000  0.5000000000000000  0.1737424300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     5     4 0.000 0.000 0.000