# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84f1bd5a-6ea3-4a63-b92c-926219e1be7f/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 LiCaPO4 / P31c (159) / materials id 16804](https://mdr.nims.go.jp/datasets/6225fdef-d88e-4b81-82db-f15da0ecb70b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 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>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 P Ca   1.0     7.4966018900000000    0.0000000000000000    0.0000000000000000    -3.7483009500000000    6.4922476700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9689877599999992 Li O P Ca   6  24   6   6Direct   0.0446622500000000  0.2377366200000000  0.2573462000000000   0.7622633800000000  0.8069256400000000  0.2573462000000000   0.1930743600000000  0.9553377500000000  0.2573462000000000   0.2377366200000000  0.0446622500000000  0.7573462000000000   0.8069256400000000  0.7622633800000000  0.7573462000000000   0.9553377500000000  0.1930743600000000  0.7573462000000000   0.7717944400000000  0.5545516500000001  0.6264485500000000   0.5306138300000001  0.6751725900000001  0.8072746200000001   0.3248274100000000  0.8554412400000000  0.8072746200000001   0.1445587600000000  0.4693861700000000  0.8072746200000001   0.6751725900000001  0.5306138300000001  0.3072746200000000   0.8554412400000000  0.3248274100000000  0.3072746200000000   0.4693861700000000  0.1445587600000000  0.3072746200000000   0.7827572100000000  0.2282055600000000  0.6264485500000000   0.6666666700000000  0.3333333300000000  0.8398298800000000   0.4454483500000000  0.2172427900000000  0.6264485500000000   0.2282055600000000  0.7827572100000000  0.1264485500000000   0.5545516500000001  0.7717944400000000  0.1264485500000000   0.0000000000000000  0.0000000000000000  0.1574584600000000   0.0000000000000000  0.0000000000000000  0.6574584600000000   0.3333333300000000  0.6666666700000000  0.3398298800000000   0.2258060600000000  0.1250909300000000  0.9477387600000000   0.6666666700000000  0.3333333300000000  0.0996862800000000   0.3333333300000000  0.6666666700000000  0.5996862800000000   0.7741939400000000  0.8992848800000000  0.4477387600000000   0.8749090700000000  0.1007151200000000  0.9477387600000000   0.8992848800000000  0.7741939400000000  0.9477387600000000   0.1250909300000000  0.2258060600000000  0.4477387600000000   0.1007151200000000  0.8749090700000000  0.4477387600000000   0.2172427900000000  0.4454483500000000  0.1264485500000000   0.0000000000000000  0.0000000000000000  0.0017330300000000   0.3333333300000000  0.6666666700000000  0.7560510700000000   0.6666666700000000  0.3333333300000000  0.2560510700000000   0.6666666700000000  0.3333333300000000  0.6847815900000001   0.3333333300000000  0.6666666700000000  0.1847815900000000   0.0000000000000000  0.0000000000000000  0.5017330300000000   0.0195647200000000  0.5336496700000000  0.4840784000000000   0.9804352800000000  0.5140849599999999  0.9840784000000000   0.4859150400000000  0.4663503300000000  0.9840784000000000   0.5336496700000000  0.0195647200000000  0.9840784000000000   0.5140849599999999  0.9804352800000000  0.4840784000000000   0.4663503300000000  0.4859150400000000  0.4840784000000000vasp-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     2 0.000 0.000 0.000