# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/766173d1-130f-4487-ab99-1cf42586a507/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 Y11Ta5O28 / Pm (6) / materials id 758379](https://mdr.nims.go.jp/datasets/d525c2e9-1a91-4eec-b678-301c308d11ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  22</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  10</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</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     7.3534790900000004    0.0000000000000000    0.0192489200000000     0.0000000000000000    7.3491692500000001    0.0000000000000000    -0.0520828700000000    0.0000000000000000   10.3800988699999994 Y Ta O  11   5  28Direct   0.5222711000000000  0.2426091400000000  0.9948525800000000   0.5222711000000000  0.7573908600000000  0.9948525800000000   0.7405987300000000  0.0000000000000000  0.7286979000000000   0.7606647200000000  0.5000000000000000  0.7538665800000000   0.2743876400000000  0.0000000000000000  0.7333480999999999   0.2411200800000000  0.5000000000000000  0.7665110100000000   0.0066577600000000  0.7518145000000001  0.5033681200000000   0.0066577600000000  0.2481855000000000  0.5033681200000000   0.2323448800000000  0.0000000000000000  0.2435137300000000   0.7590393200000000  0.0000000000000000  0.2434941600000000   0.7301223800000001  0.5000000000000000  0.2655103600000000   0.0002691200000000  0.2517467900000000  0.0027241600000000   0.0002691200000000  0.7482532100000000  0.0027241600000000   0.5079880800000001  0.7251866400000000  0.5140104400000001   0.5079880800000001  0.2748133600000000  0.5140104400000001   0.2636331000000000  0.5000000000000000  0.2748785000000000   0.8030662300000000  0.2187800100000000  0.8776106700000000   0.8030662300000000  0.7812199900000000  0.8776106700000000   0.2090063000000000  0.2160249000000000  0.8894432300000000   0.2090063000000000  0.7839751000000000  0.8894432300000000   0.5100298800000000  0.0000000000000000  0.8647202000000000   0.5073357500000000  0.5000000000000000  0.8774742100000000   0.0106414200000000  0.0000000000000000  0.6328523500000001   0.0060610400000000  0.5000000000000000  0.6356800800000000   0.2908949100000000  0.7276097400000000  0.6257142099999999   0.2908949100000000  0.2723902600000000  0.6257142099999999   0.7266674200000001  0.2638537000000000  0.6241107400000000   0.7266674200000001  0.7361462999999999  0.6241107400000000   0.5012858300000000  0.0000000000000000  0.5710214700000000   0.4793450200000000  0.5000000000000000  0.4045490800000000   0.2920864200000000  0.2444515600000000  0.3689501400000000   0.2920864200000000  0.7555484400000000  0.3689501400000000   0.6989558499999999  0.2311987400000000  0.3783599900000000   0.6989558499999999  0.7688012600000000  0.3783599900000000   0.9986373800000000  0.0000000000000000  0.3679547100000000   0.0167297900000000  0.5000000000000000  0.3620205900000000   0.4907213800000000  0.0000000000000000  0.1329182900000000   0.4679093300000000  0.5000000000000000  0.1518334400000000   0.7818229300000000  0.2775797300000000  0.1207832900000000   0.7818229300000000  0.7224202700000000  0.1207832900000000   0.1583126000000000  0.3160173600000000  0.1472604700000000   0.1583126000000000  0.6839826400000000  0.1472604700000000   0.0117444300000000  0.0000000000000000  0.0773908900000000   0.0016505100000000  0.5000000000000000  0.9295862000000000vasp-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     3     2 0.000 0.000 0.000