# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f713ae5-11c6-46a4-8919-a457dc4c370f/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/c (15) / materials id 770469](https://mdr.nims.go.jp/datasets/ba29c5b8-5cda-44da-9960-74f2ba23f34c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  40</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/POSCAR-unitcell Li Ta O   1.0     5.6614575599999997    0.0000000000000000   -0.0019445900000000     0.0000000000000000    9.1880774800000005    0.0000000000000000    -2.2794300199999999    0.0000000000000000    8.6730814499999997 Li Ta O  20   4  20Direct   0.3406518600000000  0.1150799900000000  0.9571712500000000   0.6259333499999999  0.6731825700000000  0.5611507600000001   0.3406518600000000  0.8849200100000000  0.4571712500000000   0.6259333499999999  0.3268174300000000  0.0611507600000000   0.5000000000000000  0.8312496700000001  0.7500000000000000   0.5000000000000000  0.1687503300000000  0.2500000000000000   0.3740666500000000  0.6731825700000000  0.9388492400000000   0.6593481400000001  0.1150799900000000  0.5428287500000000   0.3740666500000000  0.3268174300000000  0.4388492400000000   0.6593481400000001  0.8849200100000000  0.0428287500000000   0.8406518600000000  0.6150799900000000  0.9571712500000000   0.1259333500000000  0.1731825700000000  0.5611507600000001   0.8406518600000000  0.3849200100000000  0.4571712500000000   0.1259333500000000  0.8268174300000000  0.0611507600000000   0.0000000000000000  0.3312496700000000  0.7500000000000000   0.0000000000000000  0.6687503299999999  0.2500000000000000   0.8740666500000001  0.1731825700000000  0.9388492400000000   0.1593481400000000  0.6150799900000000  0.5428287500000000   0.8740666500000001  0.8268174300000000  0.4388492400000000   0.1593481400000000  0.3849200100000000  0.0428287500000000   0.5000000000000000  0.4125911400000000  0.7500000000000000   0.5000000000000000  0.5874088600000000  0.2500000000000000   0.0000000000000000  0.9125911400000000  0.7500000000000000   0.0000000000000000  0.0874088600000000  0.2500000000000000   0.3137128700000000  0.8876883200000000  0.9122324400000000   0.3408790900000000  0.3310708400000000  0.8941183800000000   0.3137128700000000  0.1123116800000000  0.4122324400000000   0.5000000000000000  0.6158446799999999  0.7500000000000000   0.3408790900000000  0.6689291600000000  0.3941183800000000   0.6591209099999999  0.3310708400000000  0.6058816200000000   0.5000000000000000  0.3841553200000000  0.2500000000000000   0.6862871300000000  0.8876883200000000  0.5877675600000001   0.6591209099999999  0.6689291600000000  0.1058816200000000   0.6862871300000000  0.1123116800000000  0.0877675600000000   0.8137128700000000  0.3876883200000000  0.9122324400000000   0.8408790900000001  0.8310708400000000  0.8941183800000000   0.8137128700000000  0.6123116800000000  0.4122324400000000   0.0000000000000000  0.1158446800000000  0.7500000000000000   0.8408790900000001  0.1689291600000000  0.3941183800000000   0.1591209100000000  0.8310708400000000  0.6058816200000000   0.0000000000000000  0.8841553200000000  0.2500000000000000   0.1862871300000000  0.3876883200000000  0.5877675600000001   0.1591209100000000  0.1689291600000000  0.1058816200000000   0.1862871300000000  0.6123116800000000  0.0877675600000000vasp-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     4     2     2 0.000 0.000 0.000