# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/437d3a10-f8a9-47ec-b9b9-5a7eec6c2b30/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 Ba4TiP4 / P-43n (218) / materials id 15502](https://mdr.nims.go.jp/datasets/2dc6787c-df74-42e5-956b-d0081f283e62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <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>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 Ti Ba   1.0    13.0914709499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0914709499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0914709499999997 P Ti Ba  32   8  32Direct   0.8949896300000000  0.8949896300000000  0.8949896300000000   0.6050103700000000  0.3949896300000000  0.6050103700000000   0.3949896300000000  0.6050103700000000  0.6050103700000000   0.6050103700000000  0.6050103700000000  0.3949896300000000   0.8949896300000000  0.1050103700000000  0.1050103700000000   0.1050103700000000  0.1050103700000000  0.8949896300000000   0.1050103700000000  0.8949896300000000  0.1050103700000000   0.3949896300000000  0.3949896300000000  0.3949896300000000   0.6496681399999999  0.8956958300000000  0.6106946600000001   0.6496681399999999  0.1043041700000000  0.3893053400000000   0.8956958300000000  0.6106946600000001  0.6496681399999999   0.1043041700000000  0.6106946600000001  0.3503318600000000   0.6106946600000001  0.6496681399999999  0.8956958300000000   0.3893053400000000  0.3503318600000000  0.8956958300000000   0.8503318600000001  0.8893053399999999  0.3956958300000000   0.8503318600000001  0.1106946600000000  0.6043041700000000   0.1496681400000000  0.8893053399999999  0.6043041700000000   0.1106946600000000  0.6043041700000000  0.8503318600000001   0.6043041700000000  0.1496681400000000  0.8893053399999999   0.6043041700000000  0.8503318600000001  0.1106946600000000   0.8893053399999999  0.3956958300000000  0.8503318600000001   0.3956958300000000  0.8503318600000001  0.8893053399999999   0.8893053399999999  0.6043041700000000  0.1496681400000000   0.1106946600000000  0.3956958300000000  0.1496681400000000   0.3956958300000000  0.1496681400000000  0.1106946600000000   0.3893053400000000  0.6496681399999999  0.1043041700000000   0.6106946600000001  0.3503318600000000  0.1043041700000000   0.8956958300000000  0.3893053400000000  0.3503318600000000   0.1043041700000000  0.3893053400000000  0.6496681399999999   0.3503318600000000  0.1043041700000000  0.6106946600000001   0.3503318600000000  0.8956958300000000  0.3893053400000000   0.1496681400000000  0.1106946600000000  0.3956958300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   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   0.1491679600000000  0.1491679600000000  0.1491679600000000   0.3508320400000000  0.6491679600000000  0.3508320400000000   0.6491679600000000  0.3508320400000000  0.3508320400000000   0.3508320400000000  0.3508320400000000  0.6491679600000000   0.1491679600000000  0.8508320400000000  0.8508320400000000   0.8508320400000000  0.8508320400000000  0.1491679600000000   0.8508320400000000  0.1491679600000000  0.8508320400000000   0.6491679600000000  0.6491679600000000  0.6491679600000000   0.9087220400000000  0.8632470999999999  0.6491805600000000   0.9087220400000000  0.1367529000000000  0.3508194400000000   0.8632470999999999  0.6491805600000000  0.9087220400000000   0.1367529000000000  0.6491805600000000  0.0912779600000000   0.6491805600000000  0.9087220400000000  0.8632470999999999   0.3508194400000000  0.0912779600000000  0.8632470999999999   0.5912779600000000  0.8508194400000000  0.3632471000000000   0.5912779600000000  0.1491805600000000  0.6367529000000001   0.4087220400000000  0.8508194400000000  0.6367529000000001   0.1491805600000000  0.6367529000000001  0.5912779600000000   0.6367529000000001  0.4087220400000000  0.8508194400000000   0.6367529000000001  0.5912779600000000  0.1491805600000000   0.8508194400000000  0.3632471000000000  0.5912779600000000   0.3632471000000000  0.5912779600000000  0.8508194400000000   0.8508194400000000  0.6367529000000001  0.4087220400000000   0.1491805600000000  0.3632471000000000  0.4087220400000000   0.3632471000000000  0.4087220400000000  0.1491805600000000   0.3508194400000000  0.9087220400000000  0.1367529000000000   0.6491805600000000  0.0912779600000000  0.1367529000000000   0.8632470999999999  0.3508194400000000  0.0912779600000000   0.1367529000000000  0.3508194400000000  0.9087220400000000   0.0912779600000000  0.1367529000000000  0.6491805600000000   0.0912779600000000  0.8632470999999999  0.3508194400000000   0.4087220400000000  0.1491805600000000  0.3632471000000000vasp-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     2     2     2 0.000 0.000 0.000