# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/273be117-4ae0-494d-932f-1c177d70eb63/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 Tb2CaO4 / Fd-3m (227) / materials id 755044](https://mdr.nims.go.jp/datasets/2413bcfd-411d-40a2-9c98-4da5a7256c85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Tb Ca O   1.0     9.5909852900000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5909852900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5909852900000008 Tb Ca O  16   8  32Direct   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3874790500000000  0.1125209500000000  0.6125209500000000   0.1374790500000000  0.1374790500000000  0.3625209500000000   0.6125209500000000  0.8874790500000000  0.6125209500000000   0.3874790500000000  0.8874790500000000  0.3874790500000000   0.3625209500000000  0.1374790500000000  0.1374790500000000   0.6125209500000000  0.1125209500000000  0.3874790500000000   0.1374790500000000  0.8625209500000000  0.6374790500000000   0.3625209500000000  0.8625209500000000  0.8625209500000000   0.3874790500000000  0.6125209500000000  0.1125209500000000   0.1374790500000000  0.6374790500000000  0.8625209500000000   0.6125209500000000  0.3874790500000000  0.1125209500000000   0.3874790500000000  0.3874790500000000  0.8874790500000000   0.3625209500000000  0.6374790500000000  0.6374790500000000   0.6125209500000000  0.6125209500000000  0.8874790500000000   0.1374790500000000  0.3625209500000000  0.1374790500000000   0.3625209500000000  0.3625209500000000  0.3625209500000000   0.8874790500000000  0.1125209500000000  0.1125209500000000   0.6374790500000000  0.1374790500000000  0.8625209500000000   0.1125209500000000  0.8874790500000000  0.1125209500000000   0.8874790500000000  0.8874790500000000  0.8874790500000000   0.8625209500000000  0.1374790500000000  0.6374790500000000   0.1125209500000000  0.1125209500000000  0.8874790500000000   0.6374790500000000  0.8625209500000000  0.1374790500000000   0.8625209500000000  0.8625209500000000  0.3625209500000000   0.8874790500000000  0.6125209500000000  0.6125209500000000   0.6374790500000000  0.6374790500000000  0.3625209500000000   0.1125209500000000  0.3874790500000000  0.6125209500000000   0.8874790500000000  0.3874790500000000  0.3874790500000000   0.8625209500000000  0.6374790500000000  0.1374790500000000   0.1125209500000000  0.6125209500000000  0.3874790500000000   0.6374790500000000  0.3625209500000000  0.6374790500000000   0.8625209500000000  0.3625209500000000  0.8625209500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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