# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/575f2343-146e-4fb9-9952-14e57d6ba156/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 Li6TeO6 / R-3 (148) / materials id 7941](https://mdr.nims.go.jp/datasets/482f6243-a037-4309-8878-1ee62378909c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</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/POSCAR-unitcell Li O Te   1.0     7.8868302799999999    0.0000000000000000    0.0000000000000000    -3.9434151399999999    6.8301953700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9284434399999997 Li O Te  18  18   3Direct   0.2337391400000000  0.9680178699999999  0.6741261500000000   0.9680178699999999  0.7342787300000000  0.3258738500000000   0.2657212700000000  0.2337391400000000  0.3258738500000000   0.7662608600000000  0.0319821300000000  0.3258738500000000   0.0319821300000000  0.2657212700000000  0.6741261500000000   0.7342787300000000  0.7662608600000000  0.6741261500000000   0.9004058000000000  0.3013512000000000  0.0074594900000000   0.6346845300000000  0.0676120600000000  0.6592071800000000   0.9323879400000000  0.5670724700000001  0.6592071800000000   0.4329275300000000  0.3653154700000000  0.6592071800000000   0.6986488000000000  0.5990546000000000  0.0074594900000000   0.4009454000000000  0.0995942000000000  0.0074594900000000   0.5670724700000001  0.6346845300000000  0.3407928200000000   0.3013512000000000  0.4009454000000000  0.9925405100000000   0.5990546000000000  0.9004058000000000  0.9925405100000000   0.0995942000000000  0.6986488000000000  0.9925405100000000   0.3653154700000000  0.9323879400000000  0.3407928200000000   0.0676120600000000  0.4329275300000000  0.3407928200000000   0.1691033700000000  0.7268847700000001  0.5047782800000000   0.7268847700000001  0.5577814200000000  0.4952217200000000   0.4422185800000000  0.1691033700000000  0.4952217200000000   0.8308966300000000  0.2731152300000000  0.4952217200000000   0.2731152300000000  0.4422185800000000  0.5047782800000000   0.5577814200000000  0.8308966300000000  0.5047782800000000   0.8357700299999999  0.0602181100000000  0.8381116200000001   0.3935514400000000  0.8911147500000000  0.8285550500000000   0.1088852500000000  0.5024367000000001  0.8285550500000000   0.4975633000000000  0.6064485600000000  0.8285550500000000   0.9397818900000000  0.7755519200000001  0.8381116200000001   0.2244480800000000  0.1642299700000000  0.8381116200000001   0.5024367000000001  0.3935514400000000  0.1714449500000000   0.0602181100000000  0.2244480800000000  0.1618883800000000   0.7755519200000001  0.8357700299999999  0.1618883800000000   0.1642299700000000  0.9397818900000000  0.1618883800000000   0.6064485600000000  0.1088852500000000  0.1714449500000000   0.8911147500000000  0.4975633000000000  0.1714449500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     3     3 0.000 0.000 0.000