# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19b17aa5-147e-4634-b0c7-6c13c5b292c5/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 CaSn4(PO4)6 / R-3 (148) / materials id 984716](https://mdr.nims.go.jp/datasets/5af74c48-8f96-449c-86ea-6b776676c496)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 3Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 12Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 72O 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 Ca Sn P O 1.0 8.4167326199999994 0.0000000300000000 0.0000000000000000 -4.2083663299999996 7.2891042400000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.8060438599999991 Ca Sn P O 3 12 18 72Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.3333333300000000 0.6666666700000000 0.3147355700000000 0.3333333300000000 0.6666666700000000 0.0185977600000000 0.6666666700000000 0.3333333300000000 0.1861249900000000 0.0000000000000000 0.0000000000000000 0.1472083500000000 0.0000000000000000 0.0000000000000000 0.6480689100000000 0.0000000000000000 0.0000000000000000 0.3519310900000000 0.3333333300000000 0.6666666700000000 0.5194583200000000 0.6666666700000000 0.3333333300000000 0.4805416800000000 0.6666666700000000 0.3333333300000000 0.9814022400000000 0.6666666700000000 0.3333333300000000 0.6852644299999999 0.0000000000000000 0.0000000000000000 0.8527916500000000 0.3333333300000000 0.6666666700000000 0.8138750100000001 0.9959895200000000 0.7087237900000001 0.2516804000000000 0.7127342800000001 0.0040104800000000 0.2516804000000000 0.2912762100000000 0.2872657200000000 0.2516804000000000 0.6706771499999999 0.6246095400000000 0.0816529300000000 0.9539323900000000 0.3293228500000000 0.0816529300000000 0.3753904600000000 0.0460676100000000 0.0816529300000000 0.6626561799999999 0.0420571300000000 0.5850137300000000 0.3794009400000000 0.3373438200000000 0.5850137300000000 0.9579428700000000 0.6205990600000000 0.5850137300000000 0.3373438200000000 0.9579428700000000 0.4149862700000000 0.6205990600000000 0.6626561799999999 0.4149862700000000 0.0420571300000000 0.3794009400000000 0.4149862700000000 0.3293228500000000 0.3753904600000000 0.9183470700000000 0.0460676100000000 0.6706771499999999 0.9183470700000000 0.6246095400000000 0.9539323900000000 0.9183470700000000 0.0040104800000000 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0.2643566000000000 0.4755470100000000 0.5832124700000000 0.0689767300000000 0.1076654800000000 0.5244529900000000 0.0689767300000000 0.4167875300000000 0.8923345200000000 0.0689767300000000 0.8612324400000000 0.4970464800000000 0.2482971700000000 0.6358140500000000 0.1387675600000000 0.2482971700000000 0.5029535199999999 0.3641859500000000 0.2482971700000000 0.8054342300000000 0.8362868600000000 0.0850361600000000 0.0308526200000000 0.1945657700000000 0.0850361600000000 0.1637131400000000 0.9691473800000000 0.0850361600000000 0.6662139300000001 0.1286681800000000 0.5256614200000000 0.4624542500000000 0.3337860700000000 0.5256614200000000 0.8713318200000000 0.5375457500000000 0.5256614200000000 0.3337860700000000 0.8713318200000000 0.4743385800000000 0.5375457500000000 0.6662139300000001 0.4743385800000000 0.1286681800000000 0.4624542500000000 0.4743385800000000 0.5798724000000000 0.1035837100000000 0.6344561000000000 0.5237113000000000 0.4201276000000000 0.6344561000000000 0.8964162900000000 0.4762887000000000 0.6344561000000000 0.4201276000000000 0.8964162900000000 0.3655439000000000 0.4762887000000000 0.5798724000000000 0.3655439000000000 0.1035837100000000 0.5237113000000000 0.3655439000000000 0.8577863200000000 0.0834541900000000 0.5976899300000000 0.2256678600000000 0.1422136800000000 0.5976899300000000 0.9165458100000000 0.7743321400000001 0.5976899300000000 0.1422136800000000 0.9165458100000000 0.4023100700000000 0.7743321400000001 0.8577863200000000 0.4023100700000000 0.0834541900000000 0.2256678600000000 0.4023100700000000 0.5278991000000000 0.8303798099999999 0.5816305100000000 0.3024807200000000 0.4721009000000000 0.5816305100000000 0.1696201900000000 0.6975192800000001 0.5816305100000000 0.4721009000000000 0.1696201900000000 0.4183694900000000 0.6975192800000001 0.5278991000000000 0.4183694900000000 0.8303798099999999 0.3024807200000000 0.4183694900000000 0.3328806000000000 0.4620015200000000 0.8589947500000000 0.1291209200000000 0.6671194000000000 0.8589947500000000 0.5379984799999999 0.8708790800000000 0.8589947500000000 0.0004527400000000 0.2046651500000000 0.8076719100000000 0.2042124100000000 0.9995472600000000 0.8076719100000000 0.7953348500000000 0.7957875900000000 0.8076719100000000 0.2465390700000000 0.4369170400000000 0.9677894400000000 0.1903779700000000 0.7534609300000000 0.9677894400000000 0.5630829600000000 0.8096220300000000 0.9677894400000000 0.0867942700000000 0.2297496300000000 0.6988772300000000 0.1429553600000000 0.9132057300000000 0.6988772300000000 0.7702503700000000 0.8570446400000000 0.6988772300000000 0.5244529900000000 0.4167875300000000 0.9310232700000000 0.8923345200000000 0.4755470100000000 0.9310232700000000 0.5832124700000000 0.1076654800000000 0.9310232700000000 0.8088803400000000 0.2498791400000000 0.7356434000000001 0.4409988100000000 0.1911196600000000 0.7356434000000001 0.7501208600000000 0.5590011900000000 0.7356434000000001 0.1945657700000000 0.1637131400000000 0.9149638400000000 0.9691473800000000 0.8054342300000000 0.9149638400000000 0.8362868600000000 0.0308526200000000 0.9149638400000000 0.1387675600000000 0.5029535199999999 0.7517028299999999 0.3641859500000000 0.8612324400000000 0.7517028299999999 0.4970464800000000 0.6358140500000000 0.7517028299999999vasp-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 1 0.000 0.000 0.000