# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/784ef4aa-645d-44ec-8fd2-341454dbd73e/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 Na2Th(PO4)2 / C2/c (15) / materials id 555861](https://mdr.nims.go.jp/datasets/a614edea-a9c5-4759-82d1-c0f47d8cb17e)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Th 232.03900000 12.00000000 PAW_PBE Th 07Sep2000 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 64O 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 Na Th P O 1.0 7.0390200500000004 0.0000000000000000 0.0065954000000000 0.0000000000000000 21.7403119199999999 0.0000000000000000 -3.3024074099999998 0.0000000000000000 8.4828378299999994 Na Th P O 16 8 16 64Direct 0.1059218600000000 0.1895665500000000 0.9578522900000001 0.6262236100000000 0.0629815700000000 0.4962692400000000 0.8940781400000000 0.1895665500000000 0.5421477099999998 0.3737763900000000 0.0629815700000000 0.0037307600000000 0.8737763900000000 0.4370184300000000 0.5037307600000001 0.6059218600000000 0.3104334500000000 0.4578522900000000 0.3940781400000000 0.3104334500000000 0.0421477100000000 0.1262236100000000 0.4370184300000000 0.9962692399999999 0.6059218600000000 0.6895665500000000 0.9578522900000001 0.1262236100000000 0.5629815700000000 0.4962692400000000 0.3940781400000000 0.6895665500000000 0.5421477099999998 0.8737763900000000 0.5629815700000000 0.0037307600000000 0.3737763900000000 0.9370184300000000 0.5037307600000001 0.1059218600000000 0.8104334500000000 0.4578522900000000 0.8940781400000000 0.8104334500000000 0.0421477100000000 0.6262236100000000 0.9370184300000000 0.9962692399999999 0.0000000000000000 0.0729131100000000 0.2500000000000000 0.5000000000000000 0.4270868900000000 0.7500000000000000 0.5000000000000000 0.2036870900000000 0.7500000000000000 0.0000000000000000 0.2963129100000000 0.2500000000000000 0.5000000000000000 0.5729131100000000 0.2500000000000000 0.0000000000000000 0.9270868900000000 0.7500000000000000 0.0000000000000000 0.7036870900000001 0.7500000000000000 0.5000000000000000 0.7963129100000000 0.2500000000000000 0.8155749000000000 0.0660315200000000 0.8780611100000000 0.1844251000000000 0.0660315200000000 0.6219388900000000 0.6844251000000000 0.4339684800000000 0.1219388900000000 0.6804153800000000 0.1894135800000000 0.1489020200000000 0.8195846200000000 0.3105864200000000 0.8510979800000000 0.1804153800000000 0.3105864200000000 0.6489020200000000 0.3155749000000000 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0.2712587400000000 0.7083687200000000 0.1306664500000000 0.2476763100000000 0.6391618100000001 0.3047748700000000 0.9122259800000000 0.2069416200000000 0.4483634500000000 0.4947881000000000 0.7069416200000000 0.0516365500000000 0.9947881000000000 0.2798282900000000 0.1220904000000000 0.7287412600000001 0.1976595000000000 0.2524311000000000 0.7523938200000000 0.0369379200000000 0.0820586600000000 0.9851813000000000 0.3608381900000000 0.3047748700000000 0.5877740200000000 0.0232041100000000 0.3109336700000000 0.9936391500000000 0.1391618100000000 0.1952251300000000 0.4122259800000000 0.7916312800000000 0.3693335500000000 0.7523236900000000 0.2916312800000000 0.1306664500000000 0.2523236900000000 0.5232041100000000 0.1890663300000000 0.4936391500000000 0.8023405000000000 0.2524311000000000 0.7476061800000000 0.8608381899999999 0.1952251300000000 0.0877740200000000 0.7201717100000000 0.1220904000000000 0.7712587399999999 0.9767958900000000 0.3109336700000000 0.5063608500000000 0.9630620800000000 0.0820586600000000 0.5148187000000000 0.8021152700000000 0.0108037400000000 0.7689410700000000 0.6976595000000000 0.2475689000000000 0.2523938200000000 0.6978847300000000 0.4891962600000000 0.2310589300000000 0.2930583800000000 0.0516365500000000 0.5052118999999999 0.7798282900000000 0.3779096000000000 0.2287412600000000 0.1978847300000000 0.0108037400000000 0.7310589300000000 0.2930583800000000 0.9483634500000000 0.0052119000000000 0.8021152700000000 0.9891962600000000 0.2689410700000000 0.9630620800000000 0.9179413400000001 0.0148187000000000 0.8023405000000000 0.7475689000000000 0.2476061800000000 0.7083687200000000 0.8693335500000000 0.7476763100000000 0.0369379200000000 0.9179413400000001 0.4851813000000000 0.9767958900000000 0.6890663299999999 0.0063608500000000 0.7201717100000000 0.8779096000000000 0.2712587400000000 0.2083687200000000 0.6306664500000000 0.2476763100000000 0.1391618100000000 0.8047748700000000 0.9122259800000000 0.7069416200000000 0.9483634500000000 0.4947881000000000 0.2069416200000000 0.5516365500000000 0.9947881000000000 0.7798282900000000 0.6220904000000000 0.7287412600000001 0.6976595000000000 0.7524311000000000 0.7523938200000000 0.5369379200000000 0.5820586599999999 0.9851813000000000 0.8608381899999999 0.8047748700000000 0.5877740200000000 0.5232041100000000 0.8109336700000001 0.9936391500000000 0.6391618100000001 0.6952251300000001 0.4122259800000000 0.2916312800000000 0.8693335500000000 0.7523236900000000 0.7916312800000000 0.6306664500000000 0.2523236900000000 0.0232041100000000 0.6890663299999999 0.4936391500000000 0.3023405000000000 0.7524311000000000 0.7476061800000000 0.3608381900000000 0.6952251300000001 0.0877740200000000 0.2201717100000000 0.6220904000000000 0.7712587399999999 0.4767958900000000 0.8109336700000001 0.5063608500000000 0.4630620800000000 0.5820586599999999 0.5148187000000000 0.3021152700000000 0.5108037400000001 0.7689410700000000 0.1976595000000000 0.7475689000000000 0.2523938200000000 0.1978847300000000 0.9891962600000000 0.2310589300000000 0.7930583800000000 0.5516365500000000 0.5052118999999999 0.2798282900000000 0.8779096000000000 0.2287412600000000 0.6978847300000000 0.5108037400000001 0.7310589300000000vasp-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 1 2 0.000 0.000 0.000