# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3a8d7b0-a28b-4c13-8868-9cc6edd56655/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 Ba2As2Se5 / P2_1 (4) / materials id 28348](https://mdr.nims.go.jp/datasets/88fc027c-c3c7-4467-adae-dd565b0b0ac1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</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 = 375.246300     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 As Se Ba   1.0     9.2971893100000003    0.0000000000000000   -0.0215693300000000     0.0000000000000000   12.3054579099999994    0.0000000000000000    -4.5676874700000001    0.0000000000000000    8.9271733199999996 As Se Ba   8  20   8Direct   0.7659507999999999  0.6196438500000000  0.2502722500000000   0.7867953200000000  0.5098873500000001  0.9970746200000000   0.2132046800000000  0.0098873500000000  0.0029253800000000   0.2340492000000000  0.1196438500000000  0.7497277500000000   0.6157334900000000  0.0844805300000000  0.7404506500000000   0.3842665100000000  0.5844805300000000  0.2595493500000000   0.0395927700000000  0.6987177900000000  0.5094857300000000   0.9604072299999999  0.1987177900000000  0.4905142700000000   0.3398665800000000  0.1668441800000000  0.5682221900000000   0.6601334200000000  0.6668441800000000  0.4317778100000000   0.4876665900000000  0.5545687400000000  0.0687302000000000   0.5123334100000000  0.0545687400000000  0.9312698000000000   0.9461663500000000  0.3837996200000000  0.3927114200000000   0.2976827800000000  0.8282187500000000  0.1018900700000000   0.0538336500000000  0.8837996200000000  0.6072885800000001   0.7023172200000001  0.3282187500000000  0.8981099299999999   0.3735341100000000  0.1038372200000000  0.2350078100000000   0.6264658900000000  0.6038372200000000  0.7649921900000000   0.1150212000000000  0.6045451900000001  0.7393680100000000   0.8849788000000000  0.1045451900000000  0.2606319900000000   0.7953600100000000  0.7889847000000000  0.1408001600000000   0.2046399900000000  0.2889847000000000  0.8591998400000000   0.4309771900000000  0.4060387600000000  0.3679734800000000   0.5690228100000000  0.9060387599999999  0.6320265199999999   0.7190986500000001  0.1836432700000000  0.5181049500000000   0.2809013500000000  0.6836432700000000  0.4818950500000000   0.0524575600000000  0.5211859800000000  0.0126805800000000   0.9475424400000000  0.0211859800000000  0.9873194199999999   0.1803741000000000  0.9311665400000000  0.3487763500000000   0.8196259000000000  0.4311665400000000  0.6512236499999999   0.6700509800000001  0.9315250900000001  0.3509573200000000   0.3299490200000000  0.4315250900000000  0.6490426800000000   0.4208833000000000  0.7833752899999999  0.8442157000000000   0.5791166999999999  0.2833752900000000  0.1557843000000000   0.9207200300000000  0.7742372000000000  0.8543454800000000   0.0792799700000000  0.2742372000000000  0.1456545200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2 0.000 0.000 0.000