# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59b5511c-f21a-45db-8eb7-78ebe0ef4a56/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 Nd4(GeS4)3 / R3c (161) / materials id 560086](https://mdr.nims.go.jp/datasets/2c7f59db-b670-4888-9087-f5a1be498f48)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 18Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 72S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 403.382200 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 Nd Ge S 1.0 19.1478351999999994 0.0000000000000000 0.0000000000000000 -9.5739175900000006 16.5825117099999986 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.8671084799999997 Nd Ge S 24 18 72Direct 0.3383029100000000 0.4379064200000000 0.3767749000000000 0.2287602500000000 0.9950304300000000 0.2101082300000000 0.3333333300000000 0.6666666700000000 0.6674841700000000 0.4329368300000000 0.1045730900000000 0.5434415600000000 0.2287602500000000 0.2337298300000000 0.7101082300000000 0.4329368300000000 0.3283637600000000 0.0434415600000000 0.3383029100000000 0.9003965000000000 0.8767749000000000 0.3333333300000000 0.6666666700000000 0.1674841700000000 0.0049695700000000 0.7712397500000000 0.7101082300000000 0.8954269100000000 0.3283637600000000 0.5434415600000000 0.0000000000000000 0.0000000000000000 0.0008175000000000 0.0996035000000000 0.4379064200000000 0.8767749000000000 0.8954269100000000 0.5670631699999999 0.0434415600000000 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0.6627482099999999 0.7292072199999999 0.7222950000000000 0.8561945200000000 0.7292072199999999 0.0069122300000000 0.3561945200000000 0.6063628300000000 0.2095891600000000 0.0852910900000000 0.4451865800000000 0.5778893400000000 0.1627482100000000 0.4570775000000000 0.7269705000000000 0.9186244200000000 0.7554440000000000 0.2214800900000000 0.3294148800000000 0.4570775000000000 0.7301070000000001 0.4186244200000000 0.7993694300000000 0.8881467600000000 0.4960815500000000 0.6219663400000000 0.7770064999999999 0.1585521500000000 0.8217068300000000 0.7113669899999999 0.4918854800000000 0.5563268299999999 0.5116265000000000 0.8252188200000000 0.5563268299999999 0.0447003300000000 0.3252188200000000 0.9365596700000000 0.8762558300000000 0.2519577500000000 0.6063628300000000 0.3967736700000000 0.5852910900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 403.382200 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 2 0.000 0.000 0.000