# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d53045ae-4057-4ac5-8879-492f742fc50d/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 NaLiY2F8 / Cmcm (63) / materials id 558597](https://mdr.nims.go.jp/datasets/87574b75-4ba6-4412-a168-2bd4b0f78f51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Na Li Y F   1.0    10.4066767999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2542458799999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9921804200000004 Na Li Y F   4   4   8  32Direct   0.0000000000000000  0.6601018200000000  0.2500000000000000   0.0000000000000000  0.3398981800000000  0.7500000000000000   0.5000000000000000  0.1601018200000000  0.2500000000000000   0.5000000000000000  0.8398981800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8133975700000000  0.7362010999999999  0.7500000000000000   0.1866024300000000  0.7362010999999999  0.7500000000000000   0.1866024300000000  0.2637989000000000  0.2500000000000000   0.8133975700000000  0.2637989000000000  0.2500000000000000   0.3133975700000000  0.2362011000000000  0.7500000000000000   0.6866024300000000  0.2362011000000000  0.7500000000000000   0.6866024300000000  0.7637989000000001  0.2500000000000000   0.3133975700000000  0.7637989000000001  0.2500000000000000   0.2181238900000000  0.4720236500000000  0.7500000000000000   0.2181238900000000  0.5279763500000000  0.2500000000000000   0.1375502200000000  0.1997539000000000  0.5511666600000000   0.8624497799999999  0.8002461000000000  0.4488333400000000   0.7818761100000000  0.5279763500000000  0.2500000000000000   0.8624497799999999  0.1997539000000000  0.5511666600000000   0.8624497799999999  0.8002461000000000  0.0511666600000000   0.7818761100000000  0.4720236500000000  0.7500000000000000   0.0000000000000000  0.0878187000000000  0.2500000000000000   0.0000000000000000  0.6077432100000000  0.7500000000000000   0.8624497799999999  0.1997539000000000  0.9488333400000000   0.0000000000000000  0.9121813000000000  0.7500000000000000   0.1375502200000000  0.8002461000000000  0.4488333400000000   0.0000000000000000  0.3922567900000000  0.2500000000000000   0.1375502200000000  0.1997539000000000  0.9488333400000000   0.1375502200000000  0.8002461000000000  0.0511666600000000   0.7181238900000000  0.9720236500000000  0.7500000000000000   0.7181238900000000  0.0279763500000000  0.2500000000000000   0.6375502200000001  0.6997538999999999  0.5511666600000000   0.3624497800000000  0.3002461000000000  0.4488333400000000   0.2818761100000000  0.0279763500000000  0.2500000000000000   0.3624497800000000  0.6997538999999999  0.5511666600000000   0.3624497800000000  0.3002461000000000  0.0511666600000000   0.2818761100000000  0.9720236500000000  0.7500000000000000   0.5000000000000000  0.5878187000000000  0.2500000000000000   0.5000000000000000  0.1077432100000000  0.7500000000000000   0.3624497800000000  0.6997538999999999  0.9488333400000000   0.5000000000000000  0.4121813000000000  0.7500000000000000   0.6375502200000001  0.3002461000000000  0.4488333400000000   0.5000000000000000  0.8922567900000000  0.2500000000000000   0.6375502200000001  0.6997538999999999  0.9488333400000000   0.6375502200000001  0.3002461000000000  0.0511666600000000vasp-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     2     3 0.000 0.000 0.000