# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9507b344-46af-479a-9641-536cd07213bd/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 LiTi2(PO4)3 / R-3c (167) / materials id 18640](https://mdr.nims.go.jp/datasets/ab03ea95-d55d-4dc2-a906-f75c21110bff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</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>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 P Ti   1.0     8.5534508799999998    0.0000000000000000    0.0000000000000000    -4.2767254399999999    7.4075057600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.7581546400000008 Li O P Ti   6  72  18  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.5203989700000000  0.6671193700000000  0.8562563100000000   0.5207022200000000  0.6898721100000000  0.2458669800000000   0.1691698900000000  0.4792977800000000  0.2458669800000000   0.3101278900000000  0.8308301100000000  0.2458669800000000   0.6898721100000000  0.5207022200000000  0.2541330200000000   0.8308301100000000  0.3101278900000000  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0.1870656300000000  0.3104103600000000   0.8129343700000000  0.8133870700000000  0.3104103600000000   0.0004527000000000  0.8133870700000000  0.8104103600000000   0.5025032199999999  0.3565387800000000  0.4125336400000000   0.1866129300000000  0.1870656300000000  0.8104103600000000   0.8133870700000000  0.0004527000000000  0.6895896400000000   0.9995473000000000  0.8129343700000000  0.6895896400000000   0.1870656300000000  0.1866129300000000  0.6895896400000000   0.8540355600000000  0.4974967800000000  0.4125336400000000   0.6434612200000001  0.1459644400000000  0.4125336400000000   0.8537323000000000  0.3337860300000000  0.5229229700000000   0.8540355600000000  0.3565387800000000  0.9125336400000000   0.5025032199999999  0.1459644400000000  0.9125336400000000   0.6434612200000001  0.4974967800000000  0.9125336400000000   0.0232054500000000  0.1873688900000000  0.9207996899999999   0.1641634400000000  0.9767945500000000  0.9207996899999999   0.8126311100000000  0.8358365600000000  0.9207996899999999   0.4792977800000000  0.3101278900000000  0.7541330200000000   0.8308301100000000  0.5207022200000000  0.7541330200000000   0.6898721100000000  0.1691698900000000  0.7541330200000000   0.4796010300000000  0.3328806300000000  0.1437436900000000   0.6662139700000000  0.5199462699999999  0.5229229700000000   0.4800537300000000  0.1462677000000000  0.5229229700000000   0.8532796000000000  0.3328806300000000  0.6437436900000000   0.6671193700000000  0.5203989700000000  0.6437436900000000   0.4796010300000000  0.1467204000000000  0.6437436900000000   0.6671193700000000  0.1467204000000000  0.1437436900000000   0.1691698900000000  0.6898721100000000  0.7458669800000000   0.8532796000000000  0.5203989700000000  0.1437436900000000   0.4800537300000000  0.3337860300000000  0.0229229700000000   0.6662139700000000  0.1462677000000000  0.0229229700000000   0.8537323000000000  0.5199462699999999  0.0229229700000000   0.5207022200000000  0.8308301100000000  0.7458669800000000   0.3101278900000000  0.4792977800000000  0.7458669800000000   0.0000000000000000  0.2908744300000000  0.2500000000000000   0.9575411000000000  0.6242077600000000  0.0833333300000000   0.6666666700000000  0.0424589000000000  0.0833333300000000   0.3757922400000000  0.3333333300000000  0.0833333300000000   0.7091255700000000  0.7091255700000000  0.2500000000000000   0.2908744300000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.6242077600000000  0.5833333300000000   0.6242077600000000  0.9575411000000000  0.4166666700000000   0.3333333300000000  0.3757922400000000  0.4166666700000000   0.0424589000000000  0.6666666700000000  0.4166666700000000   0.3757922400000000  0.0424589000000000  0.5833333300000000   0.9575411000000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.9575411000000000  0.9166666700000000   0.2908744300000000  0.2908744300000000  0.7500000000000000   0.0000000000000000  0.7091255700000000  0.7500000000000000   0.7091255700000000  0.0000000000000000  0.7500000000000000   0.0424589000000000  0.3757922400000000  0.9166666700000000   0.6242077600000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.8072450600000000   0.3333333300000000  0.6666666700000000  0.3072450600000000   0.3333333300000000  0.6666666700000000  0.5260882700000000   0.3333333300000000  0.6666666700000000  0.0260882700000000   0.0000000000000000  0.0000000000000000  0.1405784000000000   0.0000000000000000  0.0000000000000000  0.6405784000000000   0.0000000000000000  0.0000000000000000  0.8594216000000000   0.0000000000000000  0.0000000000000000  0.3594216000000000   0.6666666700000000  0.3333333300000000  0.4739117300000000   0.6666666700000000  0.3333333300000000  0.9739117300000000   0.6666666700000000  0.3333333300000000  0.1927549400000000   0.6666666700000000  0.3333333300000000  0.6927549399999999vasp-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     1 0.000 0.000 0.000