# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6a1ed05-04f6-4865-bd0f-f04d734d6aad/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 Ba4TiAs4 / P-43n (218) / materials id 15503](https://mdr.nims.go.jp/datasets/25773053-6feb-4ff8-b543-4346c4a54d95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <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>  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 Ti As Ba   1.0    13.4051440500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4051440500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4051440500000005 Ti As Ba   8  32  32Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6075514399999999  0.8511797800000001  0.1078983200000000   0.6488202199999999  0.1075514400000000  0.3921016800000000   0.8924485600000001  0.6078983200000000  0.6488202199999999   0.1075514400000000  0.6078983200000000  0.3511797800000000   0.6078983200000000  0.6488202199999999  0.8924485600000001   0.3921016800000000  0.3511797800000000  0.8924485600000001   0.8511797800000001  0.8921016800000000  0.3924485600000000   0.8511797800000001  0.1078983200000000  0.6075514399999999   0.1488202200000000  0.8921016800000000  0.6075514399999999   0.3943085600000000  0.3943085600000000  0.3943085600000000   0.6075514399999999  0.1488202200000000  0.8921016800000000   0.6488202199999999  0.8924485600000001  0.6078983200000000   0.8921016800000000  0.3924485600000000  0.8511797800000001   0.3924485600000000  0.8511797800000001  0.8921016800000000   0.8921016800000000  0.6075514399999999  0.1488202200000000   0.1078983200000000  0.3924485600000000  0.1488202200000000   0.3924485600000000  0.1488202200000000  0.1078983200000000   0.3921016800000000  0.6488202199999999  0.1075514400000000   0.6078983200000000  0.3511797800000000  0.1075514400000000   0.8924485600000001  0.3921016800000000  0.3511797800000000   0.1075514400000000  0.3921016800000000  0.6488202199999999   0.3511797800000000  0.1075514400000000  0.6078983200000000   0.3511797800000000  0.8924485600000001  0.3921016800000000   0.1488202200000000  0.1078983200000000  0.3924485600000000   0.1056914400000000  0.8943085600000000  0.1056914400000000   0.1056914400000000  0.1056914400000000  0.8943085600000000   0.8943085600000000  0.1056914400000000  0.1056914400000000   0.6056914400000000  0.6056914400000000  0.3943085600000000   0.3943085600000000  0.6056914400000000  0.6056914400000000   0.6056914400000000  0.3943085600000000  0.6056914400000000   0.8943085600000000  0.8943085600000000  0.8943085600000000   0.1078983200000000  0.6075514399999999  0.8511797800000001   0.1484592800000000  0.1484592800000000  0.1484592800000000   0.3515407200000000  0.6484592800000000  0.3515407200000000   0.6484592800000000  0.3515407200000000  0.3515407200000000   0.3515407200000000  0.3515407200000000  0.6484592800000000   0.1484592800000000  0.8515407200000000  0.8515407200000000   0.8515407200000000  0.8515407200000000  0.1484592800000000   0.8515407200000000  0.1484592800000000  0.8515407200000000   0.6484592800000000  0.6484592800000000  0.6484592800000000   0.9087294100000000  0.8602748200000000  0.6494002700000000   0.9087294100000000  0.1397251800000000  0.3505997300000000   0.8602748200000000  0.6494002700000000  0.9087294100000000   0.1397251800000000  0.6494002700000000  0.0912705900000000   0.6494002700000000  0.9087294100000000  0.8602748200000000   0.3505997300000000  0.0912705900000000  0.8602748200000000   0.5912705899999999  0.8505997300000000  0.3602748200000000   0.5912705899999999  0.1494002700000000  0.6397251800000000   0.4087294100000000  0.8505997300000000  0.6397251800000000   0.1494002700000000  0.6397251800000000  0.5912705899999999   0.6397251800000000  0.4087294100000000  0.8505997300000000   0.6397251800000000  0.5912705899999999  0.1494002700000000   0.8505997300000000  0.3602748200000000  0.5912705899999999   0.3602748200000000  0.5912705899999999  0.8505997300000000   0.8505997300000000  0.6397251800000000  0.4087294100000000   0.1494002700000000  0.3602748200000000  0.4087294100000000   0.3602748200000000  0.4087294100000000  0.1494002700000000   0.3505997300000000  0.9087294100000000  0.1397251800000000   0.6494002700000000  0.0912705900000000  0.1397251800000000   0.8602748200000000  0.3505997300000000  0.0912705900000000   0.1397251800000000  0.3505997300000000  0.9087294100000000   0.0912705900000000  0.1397251800000000  0.6494002700000000   0.0912705900000000  0.8602748200000000  0.3505997300000000   0.4087294100000000  0.1494002700000000  0.3602748200000000vasp-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     1     1     1 0.000 0.000 0.000