# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed6bcc37-bb71-4314-aa69-bbb170b80454/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 Na2LiAlP2 / Cmce (64) / materials id 9719](https://mdr.nims.go.jp/datasets/7ef2e9d0-6abb-450a-a96f-d8330c7a6acc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Na Al P   1.0    11.5022406700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5483571099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7501149800000002 Li Na Al P   8  16   8  16Direct   0.8812163800000000  0.0000000000000000  0.5000000000000000   0.1187836200000000  0.0000000000000000  0.5000000000000000   0.6187836200000000  0.0000000000000000  0.0000000000000000   0.3812163800000000  0.0000000000000000  0.0000000000000000   0.3812163800000000  0.5000000000000000  0.5000000000000000   0.6187836200000000  0.5000000000000000  0.5000000000000000   0.1187836200000000  0.5000000000000000  0.0000000000000000   0.8812163800000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.1813623600000000  0.2500000000000000   0.5000000000000000  0.8217972300000000  0.2142122100000000   0.5000000000000000  0.1782027700000000  0.7857877900000000   0.2500000000000000  0.1813623600000000  0.2500000000000000   0.7500000000000000  0.8186376399999999  0.7500000000000000   0.2500000000000000  0.8186376399999999  0.7500000000000000   0.5000000000000000  0.6782027700000000  0.7142122100000000   0.5000000000000000  0.3217972300000000  0.2857877900000000   0.2500000000000000  0.6813623600000001  0.2500000000000000   0.0000000000000000  0.3217972300000000  0.2142122100000000   0.0000000000000000  0.6782027700000000  0.7857877900000000   0.7500000000000000  0.6813623600000001  0.2500000000000000   0.2500000000000000  0.3186376400000000  0.7500000000000000   0.7500000000000000  0.3186376400000000  0.7500000000000000   0.0000000000000000  0.1782027700000000  0.7142122100000000   0.0000000000000000  0.8217972300000000  0.2857877900000000   0.8703748700000000  0.0000000000000000  0.0000000000000000   0.1296251300000000  0.0000000000000000  0.0000000000000000   0.3703748700000000  0.0000000000000000  0.5000000000000000   0.6296251300000000  0.0000000000000000  0.5000000000000000   0.3703748700000000  0.5000000000000000  0.0000000000000000   0.6296251300000000  0.5000000000000000  0.0000000000000000   0.8703748700000000  0.5000000000000000  0.5000000000000000   0.1296251300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3954324600000000  0.7848715400000000   0.5000000000000000  0.8954324600000000  0.7151284600000001   0.5000000000000000  0.6045675400000000  0.2151284600000000   0.5000000000000000  0.1045675400000000  0.2848715400000000   0.2500000000000000  0.8981685400000000  0.2500000000000000   0.2500000000000000  0.1018314600000000  0.7500000000000000   0.7500000000000000  0.1018314600000000  0.7500000000000000   0.7500000000000000  0.8981685400000000  0.2500000000000000   0.0000000000000000  0.8954324600000000  0.7848715400000000   0.0000000000000000  0.3954324600000000  0.7151284600000001   0.0000000000000000  0.1045675400000000  0.2151284600000000   0.0000000000000000  0.6045675400000000  0.2848715400000000   0.7500000000000000  0.3981685400000000  0.2500000000000000   0.7500000000000000  0.6018314600000000  0.7500000000000000   0.2500000000000000  0.6018314600000000  0.7500000000000000   0.2500000000000000  0.3981685400000000  0.2500000000000000vasp-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     2     1     3 0.000 0.000 0.000