# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09f98cee-db5a-4708-9553-75e086db19c6/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 Ba2Tl2O5 / Pnma (62) / materials id 18327](https://mdr.nims.go.jp/datasets/35642241-3554-4f32-8ace-67d058738d78)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 O Ba Tl   1.0     6.0673940200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.1083527999999987    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3212254200000002 O Ba Tl  20   8   8Direct   0.8873319800000000  0.7500000000000000  0.3817651900000000   0.3873319800000000  0.7500000000000000  0.1182348100000000   0.6126680200000000  0.2500000000000000  0.8817651900000000   0.1126680200000000  0.2500000000000000  0.6182348100000000   0.5421994500000000  0.3621836200000000  0.4310450400000000   0.0421994500000000  0.1378163800000000  0.0689549600000000   0.9578005500000000  0.6378163800000001  0.9310450400000000   0.4578005500000000  0.8621836200000000  0.5689549600000000   0.4578005500000000  0.6378163800000001  0.5689549600000000   0.9578005500000000  0.8621836200000000  0.9310450400000000   0.0421994500000000  0.3621836200000000  0.0689549600000000   0.5421994500000000  0.1378163800000000  0.4310450400000000   0.7420444200000000  0.5126201900000000  0.2643963400000000   0.2420444200000000  0.9873798100000000  0.2356036600000000   0.7579555800000000  0.4873798100000000  0.7643963400000000   0.2579555800000000  0.0126201900000000  0.7356036600000000   0.7420444200000000  0.9873798100000000  0.2643963400000000   0.2420444200000000  0.5126201900000000  0.2356036600000000   0.7579555800000000  0.0126201900000000  0.7643963400000000   0.2579555800000000  0.4873798100000000  0.7356036600000000   0.9950947100000000  0.1099294900000000  0.4822467000000000   0.4950947100000000  0.3900705100000000  0.0177533000000000   0.5049052900000000  0.8900705100000000  0.9822467000000000   0.0049052900000000  0.6099294900000001  0.5177533000000001   0.0049052900000000  0.8900705100000000  0.5177533000000001   0.5049052900000000  0.6099294900000001  0.9822467000000000   0.4950947100000000  0.1099294900000000  0.0177533000000000   0.9950947100000000  0.3900705100000000  0.4822467000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4754639900000000  0.2500000000000000  0.5558429100000000   0.9754639899999999  0.2500000000000000  0.9441570900000000   0.0245360100000000  0.7500000000000000  0.0558429100000000   0.5245360100000001  0.7500000000000000  0.4441570900000000vasp-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     3     1     3 0.000 0.000 0.000