# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8fc5b1b-b37d-4493-9751-c81d1db1d3e6/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 GePbO3 / R-3 (148) / materials id 554699](https://mdr.nims.go.jp/datasets/4f03f87d-fd52-4949-8a27-a4081c08cfdd)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 18Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 18Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 54O 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 Ge Pb O 1.0 15.6027085299999992 0.0000000000000000 0.0000000000000000 -7.8013542600000001 13.5123419499999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.2611680099999996 Ge Pb O 18 18 54Direct 0.4462336400000000 0.1560457300000000 0.8086324200000000 0.3764787800000000 0.8870997000000000 0.1419657500000000 0.2204330300000000 0.1772876100000000 0.5247009100000000 0.4893790600000000 0.3764787800000000 0.8580342500000000 0.2901878900000000 0.4462336400000000 0.1913675800000000 0.1772876100000000 0.9568545500000000 0.4752990900000000 0.1129003000000000 0.4893790600000000 0.1419657500000000 0.0431454500000000 0.2204330300000000 0.4752990900000000 0.8870997000000000 0.5106209400000000 0.8580342500000000 0.1560457300000000 0.7098121100000000 0.1913675800000000 0.9568545500000000 0.7795669700000000 0.5247009100000000 0.8439542700000000 0.2901878900000000 0.8086324200000000 0.7795669700000000 0.8227123900000000 0.4752990900000000 0.7098121100000000 0.5537663600000000 0.8086324200000000 0.5537663600000000 0.8439542700000000 0.1913675800000000 0.8227123900000000 0.0431454500000000 0.5247009100000000 0.6235212200000000 0.1129003000000000 0.8580342500000000 0.5106209400000000 0.6235212200000000 0.1419657500000000 0.2537110100000000 0.2066142500000000 0.0410419600000000 0.2066142500000000 0.9529032600000000 0.9589580400000000 0.3804300700000000 0.9203776700000000 0.6256247100000000 0.4600524200000000 0.3804300700000000 0.3743752900000000 0.4129556600000000 0.1267190900000000 0.2922913800000000 0.2862365900000000 0.4129556600000000 0.7077086200000000 0.9203776700000000 0.5399475800000000 0.3743752900000000 0.8732809100000000 0.2862365900000000 0.2922913800000000 0.0470967400000000 0.2537110100000000 0.9589580400000000 0.1267190900000000 0.7137634100000000 0.7077086200000000 0.0796223300000000 0.4600524200000000 0.6256247100000000 0.9529032600000000 0.7462889900000000 0.0410419600000000 0.5870443400000001 0.8732809100000000 0.7077086200000000 0.5399475800000000 0.6195699299999999 0.6256247100000000 0.7137634100000000 0.5870443400000001 0.2922913800000000 0.7933857500000000 0.0470967400000000 0.0410419600000000 0.7462889900000000 0.7933857500000000 0.9589580400000000 0.6195699299999999 0.0796223300000000 0.3743752900000000 0.4882557100000000 0.2785057000000000 0.7282123200000000 0.3487154900000000 0.1193468700000000 0.9656839300000000 0.2524765900000000 0.0005957200000000 0.2800108200000000 0.2293686300000000 0.3487154900000000 0.0343160700000000 0.2518808700000000 0.2524765900000000 0.7199891800000000 0.3881609700000000 0.5430833500000001 0.0615456500000000 0.2139864600000000 0.8960353000000000 0.6323506000000000 0.4147857900000000 0.0808567400000000 0.6133441600000000 0.3179511800000000 0.2139864600000000 0.3676494000000000 0.4372980400000000 0.9846178400000000 0.2990172600000000 0.1235833200000000 0.1784109500000000 0.3948789900000000 0.5430833500000001 0.1549223800000000 0.9384543500000000 0.3339290500000000 0.4147857900000000 0.3866558400000000 0.2785057000000000 0.7902499800000000 0.2717876800000000 0.4526802000000000 0.4372980400000000 0.7009827399999999 0.1784109500000000 0.0548276400000000 0.6051210100000000 0.4141900800000000 0.3327376100000000 0.0533225100000000 0.3327376100000000 0.9185475400000001 0.9466774900000000 0.1549223800000000 0.6118390300000001 0.0615456500000000 0.0153821600000000 0.4526802000000000 0.2990172600000000 0.9191432600000000 0.3339290500000000 0.6133441600000000 0.8960353000000000 0.6820488200000000 0.3676494000000000 0.9185475400000001 0.5858099200000000 0.0533225100000000 0.0548276400000000 0.8764166799999999 0.3948789900000000 0.8806531300000000 0.2293686300000000 0.9656839300000000 0.0814524600000000 0.4141900800000000 0.9466774900000000 0.9846178400000000 0.5473198000000000 0.7009827399999999 0.1039647000000000 0.3179511800000000 0.6323506000000000 0.7902499800000000 0.5117442900000000 0.7282123200000000 0.2097500200000000 0.4882557100000000 0.2717876800000000 0.0005957200000000 0.7481191300000001 0.7199891800000000 0.9451723600000000 0.1235833200000000 0.6051210100000000 0.1193468700000000 0.7706313700000000 0.0343160700000000 0.8450776200000000 0.3881609700000000 0.9384543500000000 0.0808567400000000 0.6660709499999999 0.3866558400000000 0.9994042800000000 0.2518808700000000 0.2800108200000000 0.8215890500000000 0.9451723600000000 0.3948789900000000 0.6820488200000000 0.7860135400000000 0.6323506000000000 0.5858099200000000 0.6672623900000000 0.9466774900000000 0.5627019600000001 0.0153821600000000 0.7009827399999999 0.5852142100000000 0.9191432600000000 0.3866558400000000 0.7214943000000000 0.2097500200000000 0.7282123200000000 0.5473198000000000 0.5627019600000001 0.2990172600000000 0.7481191300000001 0.7475234100000000 0.2800108200000000 0.6512845100000000 0.8806531300000000 0.0343160700000000 0.7706313700000000 0.6512845100000000 0.9656839300000000 0.4569166500000000 0.8450776200000000 0.0615456500000000 0.8764166799999999 0.8215890500000000 0.6051210100000000 0.6672623900000000 0.0814524600000000 0.0533225100000000 0.6118390300000001 0.4569166500000000 0.9384543500000000 0.7860135400000000 0.1039647000000000 0.3676494000000000 0.5117442900000000 0.7214943000000000 0.2717876800000000 0.7475234100000000 0.9994042800000000 0.7199891800000000 0.6660709499999999 0.5852142100000000 0.6133441600000000vasp-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 1 3 0.000 0.000 0.000