# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3de83a38-8a9d-427e-8100-337190311da8/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 Li2Ti6PbO14 / Cmce (64) / materials id 558619](https://mdr.nims.go.jp/datasets/84edddb5-c797-4b4b-b8f6-3b9e8e95c3fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c> 112</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 Ti Pb O   1.0    16.6292244099999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0956473500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4392434999999999 Li Ti Pb O  16  48   8 112Direct   0.8147119800000000  0.7551550600000000  0.8763265500000000   0.1852880200000000  0.7448449400000000  0.3763265500000000   0.8147119800000000  0.2551550600000000  0.6236734500000001   0.1852880200000000  0.2551550600000000  0.6236734500000001   0.8147119800000000  0.2448449400000000  0.1236734500000000   0.1852880200000000  0.2448449400000000  0.1236734500000000   0.8147119800000000  0.7448449400000000  0.3763265500000000   0.1852880200000000  0.7551550600000000  0.8763265500000000   0.3147119800000000  0.2551550600000000  0.8763265500000000   0.6852880200000000  0.2448449400000000  0.3763265500000000   0.3147119800000000  0.7551550600000000  0.6236734500000001   0.6852880200000000  0.7551550600000000 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0.3916615500000000  0.2487737300000000  0.7382988100000001   0.7366883799999999  0.8812742600000000  0.3779581000000000   0.6083384500000000  0.7512262700000000  0.2617011900000000   0.2366883800000000  0.8812742600000000  0.1220419000000000   0.8674610400000000  0.0048703700000000  0.7501747900000000   0.6306335700000000  0.0000000000000000  0.0000000000000000   0.6083384500000000  0.7487737300000000  0.7617011900000000   0.1325389600000000  0.0048703700000000  0.7501747900000000   0.6083384500000000  0.2512262700000000  0.2382988100000000vasp-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     2     2 0.000 0.000 0.000