# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94ca2f2c-f05d-4ca6-9073-16a59c07241b/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 Li10Si2PbO10 / C2/m (12) / materials id 553950](https://mdr.nims.go.jp/datasets/0ceb6903-14a5-4821-bf4f-3c09e81d222e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     4 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 Si Pb O   1.0    29.7330282900000000    0.0000000000000000    0.0567298300000000     0.0000000000000000    6.0389897399999999    0.0000000000000000    -0.8529827500000000    0.0000000000000000    5.0431391899999998 Li Si Pb O  40   8   4  40Direct   0.1314509500000000  0.7802246100000000  0.0372120700000000   0.3053930300000000  0.7419354200000000  0.2065295000000000   0.1314509500000000  0.2197753900000000  0.0372120700000000   0.2700134800000000  0.0000000000000000  0.8643635800000000   0.4362987200000000  0.7847923800000001  0.7701393200000000   0.2299865200000000  0.5000000000000000  0.1356364200000000   0.3685490500000000  0.7197753900000000  0.9627879300000000   0.1321713600000000  0.0000000000000000  0.4853538200000000   0.3053930300000000  0.2580645800000000  0.2065295000000000   0.3678286400000000  0.5000000000000000  0.5146461800000000   0.3242207900000000  0.0000000000000000  0.5729474200000000   0.4362987200000000  0.2152076200000000 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0.0000000000000000  0.6950103500000000   0.8998912500000000  0.5000000000000000  0.3049896500000000   0.7807925600000000  0.0000000000000000  0.6877826400000000   0.7192074399999999  0.5000000000000000  0.3122173600000000   0.0388757900000000  0.0000000000000000  0.7865373500000000   0.4611242100000000  0.5000000000000000  0.2134626500000000   0.5388757900000001  0.5000000000000000  0.7865373500000000   0.9611242100000000  0.0000000000000000  0.2134626500000000   0.0499601100000000  0.5000000000000000  0.5014394300000000   0.3065099800000000  0.2725324300000000  0.8241402500000000   0.2725329400000000  0.0000000000000000  0.2613223700000000   0.0942154400000000  0.5000000000000000  0.0114998600000000   0.0000000000000000  0.2499464200000000  0.0000000000000000   0.3065099800000000  0.7274675700000000  0.8241402500000000   0.5000000000000000  0.2500535800000000  0.0000000000000000   0.4500398900000000  0.0000000000000000  0.4985605700000000   0.2141270800000000  0.0000000000000000  0.6256971200000000   0.1296606500000000  0.2802977200000000  0.6428443200000000   0.3703393500000000  0.7802977200000000  0.3571556800000000   0.1934900200000000  0.7725324300000000  0.1758597500000000   0.1296606500000000  0.7197022800000000  0.6428443200000000   0.2858729200000000  0.5000000000000000  0.3743028800000000   0.3703393500000000  0.2197022800000000  0.3571556800000000   0.2274670600000000  0.5000000000000000  0.7386776300000000   0.0916139300000000  0.0000000000000000  0.1434999600000000   0.1934900200000000  0.2274675700000000  0.1758597500000000   0.4057845600000000  0.0000000000000000  0.9885001400000000   0.4083860700000000  0.5000000000000000  0.8565000400000000   0.5499601100000000  0.0000000000000000  0.5014394300000000   0.8065099800000000  0.7725324300000000  0.8241402500000000   0.7725329400000001  0.5000000000000000  0.2613223700000000   0.5942154399999999  0.0000000000000000  0.0114998600000000   0.5000000000000000  0.7499464200000000  0.0000000000000000   0.8065099800000000  0.2274675700000000  0.8241402500000000   0.0000000000000000  0.7500535800000000  0.0000000000000000   0.9500398900000000  0.5000000000000000  0.4985605700000000   0.7141270800000000  0.5000000000000000  0.6256971200000000   0.6296606499999999  0.7802977200000000  0.6428443200000000   0.8703393500000001  0.2802977200000000  0.3571556800000000   0.6934900200000000  0.2725324300000000  0.1758597500000000   0.6296606499999999  0.2197022800000000  0.6428443200000000   0.7858729200000000  0.0000000000000000  0.3743028800000000   0.8703393500000001  0.7197022800000000  0.3571556800000000   0.7274670599999999  0.0000000000000000  0.7386776300000000   0.5916139300000001  0.5000000000000000  0.1434999600000000   0.6934900200000000  0.7274675700000000  0.1758597500000000   0.9057845600000000  0.5000000000000000  0.9885001400000000   0.9083860700000000  0.0000000000000000  0.8565000400000000vasp-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     1     3     4 0.000 0.000 0.000