# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/814ab89c-2088-4e8f-b3b0-aab5195f933d/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 Al11TlO17 / Ama2 (40) / materials id 758571](https://mdr.nims.go.jp/datasets/52dc539d-7982-4c5a-bdf4-7fa76fac9b7d)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 44Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 4Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 68O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Al Tl O 1.0 22.8947457400000012 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.7238119899999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6141131000000000 Al Tl O 44 4 68Direct 0.6052452500000001 0.9164271100000000 0.2514581200000000 0.8947547500000000 0.9164271100000000 0.2514581200000000 0.3249163000000000 0.8333174100000000 0.5007100799999999 0.4750839500000000 0.8333309900000000 0.5007090000000001 0.1750837000000000 0.8333174100000000 0.5007100799999999 0.5000000000000000 0.5000000000000000 0.5007075700000000 0.0000000000000000 0.5000000000000000 0.5007075700000000 0.0249160500000000 0.8333309900000000 0.5007090000000001 0.8947540300000000 0.6671767100000000 0.5007070600000000 0.6052459700000000 0.6671767100000000 0.5007070600000000 0.8947534200000000 0.9164273700000000 0.7499572299999999 0.6052465800000000 0.9164273700000000 0.7499572299999999 0.1052452500000000 0.5835728900000000 0.7514581200000000 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0.4216396500000000 0.7357754000000001 0.0491747300000000 0.4216396500000000 0.7357754000000001 0.6436067800000000 0.2507989000000000 0.7530708400000000 0.8563932200000000 0.2507989000000000 0.7530708400000000 0.2500000000000000 0.3333077400000000 0.0007339000000000 0.0491755700000000 0.1567085400000000 0.0007083700000000 0.5547445600000001 0.3333399100000000 0.0007110700000000 0.3599821400000000 0.9999904600000000 0.0007086800000000 0.1400178600000000 0.9999904600000000 0.0007086800000000 0.8599821400000001 0.5000095400000000 0.5007086800000000 0.6400178599999999 0.5000095400000000 0.5007086800000000 0.9452554399999999 0.3333399100000000 0.0007110700000000 0.6436064800000000 0.4984411800000000 0.0007063200000000 0.4508244300000000 0.1567085400000000 0.0007083700000000 0.8563935200000000 0.4984411800000000 0.0007063200000000 0.9508252699999999 0.0783603500000000 0.2357754000000000 0.5491747300000001 0.0783603500000000 0.2357754000000000 0.6436076600000000 0.2507975700000000 0.2483446800000000 0.8563923400000000 0.2507975700000000 0.2483446800000000 0.3563932200000000 0.2492011000000000 0.2530708400000000 0.1436067800000000 0.2492011000000000 0.2530708400000000 0.4508245200000000 0.4216393000000000 0.2656419700000000 0.0491754800000000 0.4216393000000000 0.2656419700000000 0.1436064800000000 0.0015588200000000 0.5007063199999999 0.7500000000000000 0.1666922600000000 0.5007339000000000 0.0547445600000000 0.1666600900000000 0.5007110699999999 0.3563935200000000 0.0015588200000000 0.5007063199999999 0.5491755699999998 0.3432914600000000 0.5007083700000000 0.9508244300000001 0.3432914600000000 0.5007083700000000 0.4452554400000000 0.1666600900000000 0.5007110699999999 0.3563923400000000 0.2492024300000000 0.7483446800000000 0.1436076600000000 0.2492024300000000 0.7483446800000000 0.9508245200000000 0.0783607000000000 0.7656419700000000 0.5491754799999999 0.0783607000000000 0.7656419700000000vasp-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 2 4 0.000 0.000 0.000