# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b517eff-7fdb-4e47-bf95-3a3b328b6b61/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 Li5TlO4 / P4_2/nmc (137) / materials id 27483](https://mdr.nims.go.jp/datasets/9df33ed8-507f-4fd0-9cfe-9087cc0044b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 Tl   1.0    13.1838482399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1838482399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7138636700000003 Li O Tl  40  32   8Direct   0.1297491200000000  0.8702508799999999  0.5000000000000000   0.6297491200000001  0.6297491200000001  0.0000000000000000   0.3702508800000000  0.3702508800000000  0.0000000000000000   0.8702508799999999  0.1297491200000000  0.5000000000000000   0.3702508800000000  0.6297491200000001  0.0000000000000000   0.8702508799999999  0.8702508799999999  0.5000000000000000   0.1297491200000000  0.1297491200000000  0.5000000000000000   0.6297491200000001  0.3702508800000000  0.0000000000000000   0.3595247100000000  0.8917637700000000  0.5678588500000000   0.6404752899999999  0.1082362300000000  0.5678588500000000   0.3917637700000000  0.1404752900000000  0.0678588500000000   0.6082362299999999  0.8595247100000000  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0.8642585600000000  0.2815331800000000   0.6357414400000000  0.7601130600000000  0.7815331800000000   0.3642585600000000  0.2398869400000000  0.7815331800000000   0.7398869400000000  0.1357414400000000  0.2815331800000000   0.6357414400000000  0.2398869400000000  0.7815331800000000   0.3642585600000000  0.7601130600000000  0.7815331800000000   0.7398869400000000  0.8642585600000000  0.2815331800000000   0.2601130600000000  0.1357414400000000  0.2815331800000000   0.2398869400000000  0.6357414400000000  0.2184668200000000   0.8642585600000000  0.7398869400000000  0.7184668200000000   0.1357414400000000  0.2601130600000000  0.7184668200000000   0.7601130600000000  0.3642585600000000  0.2184668200000000   0.0000000000000000  0.1144649800000000  0.2735638200000000   0.0000000000000000  0.8855350200000001  0.2735638200000000   0.6144649799999999  0.5000000000000000  0.7735638200000000   0.3855350200000000  0.5000000000000000  0.7735638200000000   0.3839261300000000  0.0000000000000000  0.8424762600000000   0.5000000000000000  0.6144649799999999  0.2264361800000000   0.5000000000000000  0.3855350200000000  0.2264361800000000   0.8855350200000001  0.0000000000000000  0.7264361800000000   0.0000000000000000  0.6160738700000000  0.1575237400000000   0.0000000000000000  0.3839261300000000  0.1575237400000000   0.1160738700000000  0.5000000000000000  0.6575237400000000   0.8839261300000000  0.5000000000000000  0.6575237400000000   0.6160738700000000  0.0000000000000000  0.8424762600000000   0.5000000000000000  0.1160738700000000  0.3424762600000000   0.5000000000000000  0.8839261300000000  0.3424762600000000   0.1144649800000000  0.0000000000000000  0.7264361800000000   0.0000000000000000  0.2268721600000000  0.9596895200000000   0.0000000000000000  0.7731278400000000  0.9596895200000000   0.7268721600000000  0.5000000000000000  0.4596895200000000   0.2731278400000000  0.5000000000000000  0.4596895200000000   0.2268721600000000  0.0000000000000000  0.0403104800000000   0.5000000000000000  0.7268721600000000  0.5403104800000000   0.5000000000000000  0.2731278400000000  0.5403104800000000   0.7731278400000000  0.0000000000000000  0.0403104800000000vasp-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     1     4 0.000 0.000 0.000