# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f14e5ecb-0e62-4c77-a22e-79dd9b49e4b9/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 Li2ZrTeO6 / R3 (146) / materials id 6782](https://mdr.nims.go.jp/datasets/1ae6482e-0222-49e4-8c84-e6db4f2cfd4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Zr Te   1.0     5.1716636400000002    0.0000000000000000    0.0000000000000000    -2.5858318200000001    4.4787920899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8747408900000000 Li O Zr Te   6  18   3   3Direct   0.0000000000000000  0.0000000000000000  0.2762565000000000   0.6666666700000000  0.3333333300000000  0.1198669100000000   0.6666666700000000  0.3333333300000000  0.6095898399999999   0.3333333300000000  0.6666666700000000  0.4532002400000000   0.3333333300000000  0.6666666700000000  0.9429231700000000   0.0000000000000000  0.0000000000000000  0.7865335700000000   0.0032425400000000  0.6297098600000000  0.2372240800000000   0.3130376700000000  0.9530385000000000  0.0769228800000000   0.6400008400000000  0.6869623300000001  0.0769228800000000   0.0469615000000000  0.3599991600000000  0.0769228800000000   0.3702901400000000  0.3735326700000000  0.2372240800000000   0.6264673300000000  0.9967574600000000  0.2372240800000000   0.6699092000000000  0.9630432000000000  0.5705574099999999   0.9797043400000000  0.2863718400000000  0.4102562200000000   0.3066675100000000  0.0202956600000000  0.4102562200000000   0.7136281600000001  0.6933324900000000  0.4102562200000000   0.0369568000000000  0.7068660099999999  0.5705574099999999   0.2931339900000000  0.3300908000000000  0.5705574099999999   0.3365758700000000  0.2963765300000000  0.9038907400000000   0.6463710100000000  0.6197051700000000  0.7435895500000000   0.9733341700000000  0.3536289900000000  0.7435895500000000   0.3802948300000000  0.0266658300000000  0.7435895500000000   0.7036234699999999  0.0401993400000000  0.9038907400000000   0.9598006600000000  0.6634241300000000  0.9038907400000000   0.0000000000000000  0.0000000000000000  0.0004820500000000   0.6666666700000000  0.3333333300000000  0.3338153800000000   0.3333333300000000  0.6666666700000000  0.6671487199999999   0.3333333300000000  0.6666666700000000  0.1629536900000000   0.0000000000000000  0.0000000000000000  0.4962870300000000   0.6666666700000000  0.3333333300000000  0.8296203600000001vasp-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     4     1 0.000 0.000 0.000