# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da899b68-36d8-4829-b1a9-dc464ea36d8c/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 Na5TlO4 / Pbca (61) / materials id 7652](https://mdr.nims.go.jp/datasets/fbe70334-9be8-4b8b-ad0a-0e84d82aa28f) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 40Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 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 Na Tl 1.0 10.7297398099999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8014523100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.7641970899999997 O Na Tl 32 40 8Direct 0.5186613600000001 0.4934523300000000 0.2494244600000000 0.0186613600000000 0.0065476700000000 0.7505755400000000 0.9813386400000000 0.5065476700000000 0.7494244600000000 0.4813386400000000 0.9934523300000000 0.2505755400000000 0.4813386400000000 0.5065476700000000 0.7505755400000000 0.9813386400000000 0.9934523300000000 0.2494244600000000 0.0186613600000000 0.4934523300000000 0.2505755400000000 0.5186613600000001 0.0065476700000000 0.7494244600000000 0.7612515900000000 0.2549292000000000 0.2524284500000000 0.2612515900000000 0.2450708000000000 0.7475715500000000 0.7387484100000000 0.7450707999999999 0.7524284500000000 0.2387484100000000 0.7549292000000000 0.2475715500000000 0.2387484100000000 0.7450707999999999 0.7475715500000000 0.7387484100000000 0.7549292000000000 0.2524284500000000 0.2612515900000000 0.2549292000000000 0.2475715500000000 0.7612515900000000 0.2450708000000000 0.7524284500000000 0.9996561300000000 0.2551706000000000 0.4594763500000000 0.4996561300000000 0.2448294000000000 0.5405236500000000 0.5003438700000000 0.7448294000000000 0.9594763500000000 0.0003438700000000 0.7551706000000000 0.0405236500000000 0.0003438700000000 0.7448294000000000 0.5405236500000000 0.5003438700000000 0.7551706000000000 0.4594763500000000 0.4996561300000000 0.2551706000000000 0.0405236500000000 0.9996561300000000 0.2448294000000000 0.9594763500000000 0.7562243399999999 0.4581490100000000 0.4909157500000000 0.2562243400000000 0.0418509900000000 0.5090842500000000 0.7437756600000001 0.5418509899999999 0.9909157500000000 0.2437756600000000 0.9581490100000000 0.0090842500000000 0.2437756600000000 0.5418509899999999 0.5090842500000000 0.7437756600000001 0.9581490100000000 0.4909157500000000 0.2562243400000000 0.4581490100000000 0.0090842500000000 0.7562243399999999 0.0418509900000000 0.9909157500000000 0.1045472600000000 0.3397113300000000 0.1182886700000000 0.6045472599999999 0.1602886700000000 0.8817113300000000 0.3954527400000000 0.6602886700000000 0.6182886700000000 0.8954527400000000 0.8397113300000000 0.3817113300000000 0.8954527400000000 0.6602886700000000 0.8817113300000000 0.3954527400000000 0.8397113300000000 0.1182886700000000 0.6045472599999999 0.3397113300000000 0.3817113300000000 0.1045472600000000 0.1602886700000000 0.6182886700000000 0.1268801100000000 0.3815233300000000 0.8490823700000000 0.6268801100000000 0.1184766700000000 0.1509176300000000 0.3731198900000000 0.6184766700000000 0.3490823700000000 0.8731198900000000 0.8815233300000000 0.6509176300000000 0.8731198900000000 0.6184766700000000 0.1509176300000000 0.3731198900000000 0.8815233300000000 0.8490823700000000 0.6268801100000000 0.3815233300000000 0.6509176300000000 0.1268801100000000 0.1184766700000000 0.3490823700000000 0.6622756200000000 0.3833840700000000 0.1080046200000000 0.1622756200000000 0.1166159300000000 0.8919953800000000 0.8377243800000000 0.6166159300000000 0.6080046200000000 0.3377243800000000 0.8833840700000000 0.3919953800000000 0.3377243800000000 0.6166159300000000 0.8919953800000000 0.8377243800000000 0.8833840700000000 0.1080046200000000 0.1622756200000000 0.3833840700000000 0.3919953800000000 0.6622756200000000 0.1166159300000000 0.6080046200000000 0.8987921200000000 0.3492742200000000 0.6230819000000001 0.3987921200000000 0.1507257800000000 0.3769181000000000 0.6012078800000000 0.6507257799999999 0.1230819000000000 0.1012078800000000 0.8492742200000000 0.8769181000000000 0.1012078800000000 0.6507257799999999 0.3769181000000000 0.6012078800000000 0.8492742200000000 0.6230819000000001 0.3987921200000000 0.3492742200000000 0.8769181000000000 0.8987921200000000 0.1507257800000000 0.1230819000000000 0.8541187500000000 0.3914671900000000 0.8894093199999999 0.3541187500000000 0.1085328100000000 0.1105906800000000 0.6458812500000000 0.6085328100000000 0.3894093200000000 0.1458812500000000 0.8914671900000000 0.6105906800000001 0.1458812500000000 0.6085328100000000 0.1105906800000000 0.6458812500000000 0.8914671900000000 0.8894093199999999 0.3541187500000000 0.3914671900000000 0.6105906800000001 0.8541187500000000 0.1085328100000000 0.3894093200000000 0.8833163100000000 0.3852033900000000 0.3496926800000000 0.3833163100000000 0.1147966100000000 0.6503073200000000 0.6166836900000000 0.6147966100000000 0.8496926800000000 0.1166836900000000 0.8852033900000000 0.1503073200000000 0.1166836900000000 0.6147966100000000 0.6503073200000000 0.6166836900000000 0.8852033900000000 0.3496926800000000 0.3833163100000000 0.3852033900000000 0.1503073200000000 0.8833163100000000 0.1147966100000000 0.8496926800000000vasp-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 2 2 2 0.000 0.000 0.000