# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2702646c-dca6-4bc6-a9f5-31b654e6dc7a/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 BaTe2F10 / C2/c (15) / materials id 29177](https://mdr.nims.go.jp/datasets/cb9557ae-f28b-4c1f-8247-3d8034f9c463)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ba Te F   1.0    17.0946884499999996    0.0000000000000000   -0.0916815600000000     0.0000000000000000    4.8478157299999998    0.0000000000000000    -3.8849602399999998    0.0000000000000000    9.4780636800000000 Ba Te F   4   8  40Direct   0.0000000000000000  0.9578657500000000  0.7500000000000000   0.0000000000000000  0.0421342500000000  0.2500000000000000   0.5000000000000000  0.4578657500000000  0.7500000000000000   0.5000000000000000  0.5421342499999999  0.2500000000000000   0.8386565300000000  0.4438322100000000  0.9309761200000000   0.6613434700000000  0.9438322099999999  0.5690238800000000   0.6613434700000000  0.0561677900000000  0.0690238800000000   0.8386565300000000  0.5561677899999999  0.4309761200000000   0.3386565300000000  0.9438322099999999  0.9309761200000000   0.1613434700000000  0.4438322100000000  0.5690238800000000   0.1613434700000000  0.5561677899999999  0.0690238800000000   0.3386565300000000  0.0561677900000000  0.4309761200000000   0.9257259200000000  0.5643321800000001  0.1239112400000000   0.5742740800000000  0.0643321800000000  0.3760887600000000   0.5742740800000000  0.9356678200000000  0.8760887600000000   0.9257259200000000  0.4356678200000000  0.6239112400000000   0.8296477500000000  0.0988660800000000  0.0366934800000000   0.6703522500000000  0.5988660800000001  0.4633065200000000   0.6703522500000000  0.4011339200000000  0.9633065200000001   0.8296477500000000  0.9011339200000000  0.5366934799999998   0.9388410300000000  0.2366613900000000  0.9474494100000000   0.5611589699999999  0.7366613900000001  0.5525505900000001   0.5611589699999999  0.2633386100000000  0.0525505900000000   0.9388410300000000  0.7633386100000000  0.4474494100000000   0.8915057700000000  0.7057618500000000  0.8419682200000000   0.6084942300000000  0.2057618500000000  0.6580317800000000   0.6084942300000000  0.7942381500000000  0.1580317800000000   0.8915057700000000  0.2942381500000000  0.3419682200000000   0.7954490600000000  0.2403438700000000  0.7514714600000000   0.7045509400000001  0.7403438700000000  0.7485285400000000   0.7045509400000001  0.2596561300000000  0.2485285400000000   0.7954490600000000  0.7596561300000000  0.2514714600000000   0.4257259200000000  0.0643321800000000  0.1239112400000000   0.0742740800000000  0.5643321800000001  0.3760887600000000   0.0742740800000000  0.4356678200000000  0.8760887600000000   0.4257259200000000  0.9356678200000000  0.6239112400000000   0.3296477500000000  0.5988660800000001  0.0366934800000000   0.1703522500000000  0.0988660800000000  0.4633065200000000   0.1703522500000000  0.9011339200000000  0.9633065200000001   0.3296477500000000  0.4011339200000000  0.5366934799999998   0.4388410300000000  0.7366613900000001  0.9474494100000000   0.0611589700000000  0.2366613900000000  0.5525505900000001   0.0611589700000000  0.7633386100000000  0.0525505900000000   0.4388410300000000  0.2633386100000000  0.4474494100000000   0.3915057700000000  0.2057618500000000  0.8419682200000000   0.1084942300000000  0.7057618500000000  0.6580317800000000   0.1084942300000000  0.2942381500000000  0.1580317800000000   0.3915057700000000  0.7942381500000000  0.3419682200000000   0.2954490600000000  0.7403438700000000  0.7514714600000000   0.2045509400000000  0.2403438700000000  0.7485285400000000   0.2045509400000000  0.7596561300000000  0.2485285400000000   0.2954490600000000  0.2596561300000000  0.2514714600000000vasp-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     1     4     2 0.000 0.000 0.000