# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cadb52aa-9cd0-44c4-a1fc-9fcb57a3cbfb/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 Ba3P4 / Fdd2 (43) / materials id 14289](https://mdr.nims.go.jp/datasets/39c521df-820e-4149-8235-b922f1c1337a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 331.552000     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 P Ba   1.0    14.7700995200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.0161376900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1633386200000002 P Ba  32  24Direct   0.6721200300000000  0.2533730800000000  0.4938203200000000   0.8278799700000000  0.2466269200000000  0.4938203200000000   0.5778799700000000  0.0033730800000000  0.2438203200000000   0.9221200300000000  0.4966269200000000  0.2438203200000000   0.9032360400000000  0.1715515000000000  0.2713090600000000   0.5967639600000000  0.3284485000000000  0.2713090600000000   0.6532360400000000  0.0784485000000000  0.0213090600000000   0.8467639600000000  0.4215515000000000  0.0213090600000000   0.6721200300000000  0.7533730800000000  0.9938203200000000   0.8278799700000000  0.7466269200000000  0.9938203200000000   0.5778799700000000  0.5033730800000000  0.7438203200000000   0.9221200300000000  0.9966269200000000  0.7438203200000000   0.9032360400000000  0.6715515000000001  0.7713090600000000   0.5967639600000000  0.8284485000000000  0.7713090600000000   0.6532360400000000  0.5784484999999999  0.5213090600000000   0.8467639600000000  0.9215515000000000  0.5213090600000000   0.1721200300000000  0.2533730800000000  0.9938203200000000   0.3278799700000000  0.2466269200000000  0.9938203200000000   0.0778799700000000  0.0033730800000000  0.7438203200000000   0.4221200300000000  0.4966269200000000  0.7438203200000000   0.4032360400000000  0.1715515000000000  0.7713090600000000   0.0967639600000000  0.3284485000000000  0.7713090600000000   0.1532360400000000  0.0784485000000000  0.5213090600000000   0.3467639600000000  0.4215515000000000  0.5213090600000000   0.1721200300000000  0.7533730800000000  0.4938203200000000   0.3278799700000000  0.7466269200000000  0.4938203200000000   0.0778799700000000  0.5033730800000000  0.2438203200000000   0.4221200300000000  0.9966269200000000  0.2438203200000000   0.4032360400000000  0.6715515000000001  0.2713090600000000   0.0967639600000000  0.8284485000000000  0.2713090600000000   0.1532360400000000  0.5784484999999999  0.0213090600000000   0.3467639600000000  0.9215515000000000  0.0213090600000000   0.5057442100000000  0.3303149000000000  0.7577323000000000   0.9942557900000000  0.1696851000000000  0.7577323000000000   0.7442557900000000  0.0803149000000000  0.5077323000000000   0.7557442100000000  0.4196851000000000  0.5077323000000000   0.7500000000000000  0.2500000000000000  0.0016366300000000   0.5000000000000000  0.5000000000000000  0.2516366300000000   0.5057442100000000  0.8303149000000000  0.2577323000000000   0.9942557900000000  0.6696850999999999  0.2577323000000000   0.7442557900000000  0.5803149000000001  0.0077323000000000   0.7557442100000000  0.9196851000000000  0.0077323000000000   0.7500000000000000  0.7500000000000000  0.5016366299999999   0.5000000000000000  0.0000000000000000  0.7516366300000000   0.0057442100000000  0.3303149000000000  0.2577323000000000   0.4942557900000000  0.1696851000000000  0.2577323000000000   0.2442557900000000  0.0803149000000000  0.0077323000000000   0.2557442100000000  0.4196851000000000  0.0077323000000000   0.2500000000000000  0.2500000000000000  0.5016366299999999   0.0000000000000000  0.5000000000000000  0.7516366300000000   0.0057442100000000  0.8303149000000000  0.7577323000000000   0.4942557900000000  0.6696850999999999  0.7577323000000000   0.2442557900000000  0.5803149000000001  0.5077323000000000   0.2557442100000000  0.9196851000000000  0.5077323000000000   0.2500000000000000  0.7500000000000000  0.0016366300000000   0.0000000000000000  0.0000000000000000  0.2516366300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3 0.000 0.000 0.000