# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e8c13c-fdb3-4597-bb67-67837eef8390/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 Ba2Mg(PO4)2 / P2_1/c (14) / materials id 14558](https://mdr.nims.go.jp/datasets/8f82c543-bb7d-48d0-b290-d240a97895ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 O Mg P Ba   1.0     5.3106613800000000    0.0000000000000000   -0.0011316300000000     0.0000000000000000    8.8451284700000006    0.0000000000000000    -5.1686269800000000    0.0000000000000000   16.1705485799999984 O Mg P Ba  32   4   8   8Direct   0.7876162100000000  0.1111373300000000  0.3338148200000000   0.2123837900000000  0.6111373300000000  0.1661851800000000   0.2123837900000000  0.8888626700000000  0.6661851800000000   0.7876162100000000  0.3888626700000000  0.8338148200000000   0.1880898900000000  0.2733130400000000  0.3332825500000000   0.8119101100000000  0.7733130400000000  0.1667174500000000   0.8119101100000000  0.7266869600000000  0.6667174499999999   0.1880898900000000  0.2266869600000000  0.8332825500000001   0.2570660600000000  0.0267449700000000  0.4123275700000000   0.7429339400000000  0.5267449700000000  0.0876724300000000   0.7429339400000000  0.9732550300000000  0.5876724300000000   0.2570660600000000  0.4732550300000000  0.9123275700000000   0.1033122800000000  0.0260765400000000  0.2559480200000000   0.8966877200000000  0.5260765400000000  0.2440519800000000   0.8966877200000000  0.9739234600000000  0.7440519800000001   0.1033122800000000  0.4739234600000000  0.7559480199999999   0.6009713900000000  0.1395349300000000  0.1233691600000000   0.3990286100000000  0.6395349299999999  0.3766308400000000   0.3990286100000000  0.8604650700000001  0.8766308400000000   0.6009713900000000  0.3604650700000000  0.6233691600000000   0.2686759200000000  0.4162543100000000  0.4846560100000000   0.7313240800000000  0.9162543100000000  0.0153439900000000   0.7313240800000000  0.5837456900000000  0.5153439900000000   0.2686759200000000  0.0837456900000000  0.9846560100000000   0.1147189800000000  0.3032771100000000  0.5995720700000000   0.8852810200000000  0.8032771100000000  0.9004279300000000   0.8852810200000000  0.6967228900000000  0.4004279300000000   0.1147189800000000  0.1967228900000000  0.0995720700000000   0.2671093900000000  0.5677551700000000  0.6141371799999999   0.7328906100000000  0.0677551700000000  0.8858628200000001   0.7328906100000000  0.4322448300000000  0.3858628200000000   0.2671093900000000  0.9322448300000000  0.1141371800000000   0.0923836500000000  0.0134091200000000  0.8655792000000000   0.9076163500000000  0.5134091200000002  0.6344208000000000   0.0923836500000000  0.4865908800000000  0.3655792000000000   0.9076163500000000  0.9865908799999999  0.1344208000000000   0.6873375500000001  0.5877056700000001  0.4221542000000000   0.0806938900000000  0.1091870700000000  0.3342034200000000   0.6873375500000001  0.9122943300000000  0.9221542000000000   0.3126624500000000  0.4122943300000000  0.5778458000000000   0.0806938900000000  0.3908129300000000  0.8342034200000000   0.9193061100000000  0.8908129300000001  0.6657965800000001   0.9193061100000000  0.6091870699999999  0.1657965800000000   0.3126624500000000  0.0877056700000000  0.0778458000000000   0.4721127600000000  0.3422407800000000  0.2287154400000000   0.5278872400000000  0.8422407800000000  0.2712845600000000   0.5278872400000000  0.6577592200000000  0.7712845600000000   0.4721127600000000  0.1577592200000000  0.7287154400000000   0.3225748500000000  0.7950624800000000  0.5202726600000001   0.6774251499999999  0.2950624800000000  0.9797273399999999   0.6774251499999999  0.2049375200000000  0.4797273400000000   0.3225748500000000  0.7049375200000000  0.0202726600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     2     1 0.000 0.000 0.000