# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/379d097b-a409-4f3b-ade2-e496eeec6d1f/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 TaTlO3 / Fd-3m (227) / materials id 756933](https://mdr.nims.go.jp/datasets/72b9ff4f-1284-4d18-971c-b34fadafa8f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  48</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 Ta Tl O   1.0    10.6417960199999992   -0.0000000000000000   -0.0000000000000000    -0.0000000000000000   10.6417960199999992   -0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6417960199999992 Ta Tl O  16  16  48Direct   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  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0.7500000000000000   0.7500000000000000  0.4360057600000000  0.7500000000000000   0.0000000000000000  0.8139942400000000  0.0000000000000000   0.6860057600000000  0.5000000000000000  0.0000000000000000   0.3139942400000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.4360057600000000   0.2500000000000000  0.5639942400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.6860057600000000   0.7500000000000000  0.2500000000000000  0.5639942400000000   0.5000000000000000  0.1860057600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8139942400000000   0.4360057600000000  0.2500000000000000  0.2500000000000000   0.0639942400000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.9360057600000000  0.2500000000000000   0.0000000000000000  0.3139942400000000  0.5000000000000000   0.6860057600000000  0.0000000000000000  0.5000000000000000   0.3139942400000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.9360057600000000   0.2500000000000000  0.0639942400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.1860057600000000vasp-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