# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44c823c4-2c4f-49c4-8d5d-1a91d61c96c1/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 YTa7O19 / P-6c2 (188) / materials id 772036](https://mdr.nims.go.jp/datasets/6dccd15d-eff3-49d1-881b-b0195448f655)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  38</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 Y Ta O   1.0     6.1990712800000001    0.0000000000000000    0.0000000000000000    -3.0995356400000000    5.3685532100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9217374300000003 Y Ta O   2  14  38Direct   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.6953613700000000  0.0292978500000000  0.6555823400000000   0.6953613700000000  0.0292978500000000  0.8444176600000000   0.9707021500000000  0.3046386300000000  0.1555823400000000   0.9707021500000000  0.3046386300000000  0.3444176600000000   0.6953613700000000  0.6660635100000001  0.3444176600000000   0.6953613700000000  0.6660635100000001  0.1555823400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9707021500000000  0.6660635100000001  0.6555823400000000   0.9707021500000000  0.6660635100000001  0.8444176600000000   0.3339364900000000  0.3046386300000000  0.6555823400000000   0.3339364900000000  0.3046386300000000  0.8444176600000000   0.3339364900000000  0.0292978500000000  0.3444176600000000   0.3339364900000000  0.0292978500000000  0.1555823400000000   0.3328986700000000  0.4184349000000000  0.1530968000000000   0.3328986700000000  0.4184349000000000  0.3469032000000000   0.3799010200000000  0.2895391300000000  0.7500000000000000   0.5815650999999999  0.6671013299999999  0.8469032000000000   0.5815650999999999  0.6671013299999999  0.6530967999999999   0.3799010200000000  0.0903619000000000  0.2500000000000000   0.3328986700000000  0.9144637700000000  0.6530967999999999   0.3328986700000000  0.9144637700000000  0.8469032000000000   0.7104608700000000  0.6200989800000001  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.6299504800000000   0.6666666700000000  0.3333333300000000  0.3700495200000000   0.6666666700000000  0.3333333300000000  0.1299504800000000   0.6666666700000000  0.3333333300000000  0.8700495200000000   0.9096381000000000  0.6200989800000001  0.7500000000000000   0.5815650999999999  0.9144637700000000  0.1530968000000000   0.5815650999999999  0.9144637700000000  0.3469032000000000   0.7104608700000000  0.0903619000000000  0.7500000000000000   0.7634482400000000  0.0528673700000000  0.5557914900000001   0.7634482400000000  0.0528673700000000  0.9442085099999999   0.0855362300000000  0.6671013299999999  0.3469032000000000   0.0855362300000000  0.6671013299999999  0.1530968000000000   0.9096381000000000  0.2895391300000000  0.2500000000000000   0.9471326300000000  0.2365517600000000  0.4442085100000000   0.9471326300000000  0.2365517600000000  0.0557914900000000   0.0855362300000000  0.4184349000000000  0.6530967999999999   0.0855362300000000  0.4184349000000000  0.8469032000000000   0.7634482400000000  0.7105808800000000  0.0557914900000000   0.7634482400000000  0.7105808800000000  0.4442085100000000   0.0000000000000000  0.0000000000000000  0.8326885200000000   0.0000000000000000  0.0000000000000000  0.3326885200000000   0.0000000000000000  0.0000000000000000  0.1673114800000000   0.0000000000000000  0.0000000000000000  0.6673114800000000   0.9471326300000000  0.7105808800000000  0.5557914900000001   0.9471326300000000  0.7105808800000000  0.9442085099999999   0.2894191200000000  0.2365517600000000  0.5557914900000001   0.2894191200000000  0.2365517600000000  0.9442085099999999   0.2894191200000000  0.0528673700000000  0.0557914900000000   0.2894191200000000  0.0528673700000000  0.4442085100000000vasp-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     4     4     1 0.000 0.000 0.000