# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9144730c-8d9a-4d4d-af3b-28d01f994f6f/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 Li8ZrO6 / R-3 (148) / materials id 755225](https://mdr.nims.go.jp/datasets/5c6f35af-bb25-42b1-a391-44a6182d094a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic 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>   3</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  18</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 Zr O   1.0     5.4504198800000001    0.0000000000000000    0.0000000000000000    -2.7252099300000001    4.7202020800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4023680899999995 Li Zr O  24   3  18Direct   0.6843535100000000  0.9779962400000000  0.2117018700000000   0.3730239300000000  0.0176868400000000  0.1216314600000000   0.6446629100000000  0.6269760700000000  0.1216314600000000   0.3333333300000000  0.6666666700000000  0.3228214900000000   0.3333333300000000  0.6666666700000000  0.0105118500000000   0.0220037600000000  0.7063572600000000  0.2117018700000000   0.2936427400000000  0.3156464900000000  0.2117018700000000   0.9823131600000000  0.3553370900000000  0.1216314600000000   0.3510201700000000  0.3113295700000000  0.5450352000000001   0.0396906000000000  0.3510201700000000  0.4549648000000000   0.3113295700000000  0.9603094000000000  0.4549648000000000   0.0000000000000000  0.0000000000000000  0.6561548200000000   0.0000000000000000  0.0000000000000000  0.3438451800000000   0.6886704299999999  0.0396906000000000  0.5450352000000001   0.9603094000000000  0.6489798300000000  0.5450352000000001   0.6489798300000000  0.6886704299999999  0.4549648000000000   0.0176868400000000  0.6446629100000000  0.8783685400000000   0.7063572600000000  0.6843535100000000  0.7882981300000000   0.9779962400000000  0.2936427400000000  0.7882981300000000   0.6666666700000000  0.3333333300000000  0.9894881500000000   0.6666666700000000  0.3333333300000000  0.6771785100000001   0.3553370900000000  0.3730239300000000  0.8783685400000000   0.6269760700000000  0.9823131600000000  0.8783685400000000   0.3156464900000000  0.0220037600000000  0.7882981300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6827685800000001  0.9893221000000000  0.0813537600000000   0.3601131400000000  0.0161019200000000  0.2519795700000000   0.6559887700000000  0.6398868600000001  0.2519795700000000   0.0106779000000000  0.6934464700000000  0.0813537600000000   0.3065535300000000  0.3172314200000000  0.0813537600000000   0.9838980800000000  0.3440112300000000  0.2519795700000000   0.3494352500000000  0.3226554300000000  0.4146870900000000   0.0267798100000000  0.3494352500000000  0.5853129100000001   0.3226554300000000  0.9732201900000000  0.5853129100000001   0.6773445700000000  0.0267798100000000  0.4146870900000000   0.9732201900000000  0.6505647500000000  0.4146870900000000   0.6505647500000000  0.6773445700000000  0.5853129100000001   0.0161019200000000  0.6559887700000000  0.7480204300000000   0.6934464700000000  0.6827685800000001  0.9186462399999999   0.9893221000000000  0.3065535300000000  0.9186462399999999   0.3440112300000000  0.3601131400000000  0.7480204300000000   0.6398868600000001  0.9838980800000000  0.7480204300000000   0.3172314200000000  0.0106779000000000  0.9186462399999999vasp-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