# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de3c02c6-e392-416d-aae9-67a55313ae02/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 Li3ScCl6 / C2 (5) / materials id 686004](https://mdr.nims.go.jp/datasets/b0eeb02e-20fa-47c3-b8ae-6aa1086bd497)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8Sc 44.95600000 11.00000000 PAW_PBE Sc_sv 07Sep2000 48Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 648.744200 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 Li Sc Cl 1.0 6.2798295599999996 0.0000000000000000 0.0128150900000000 0.0000000000000000 10.8390986900000001 0.0000000000000000 -2.1800852200000000 0.0000000000000000 23.7638787499999999 Li Sc Cl 24 8 48Direct 0.8743959800000000 0.0441649800000000 0.6248997500000000 0.6256040199999999 0.5441649800000000 0.3751002500000000 0.3771326400000000 0.0407292500000000 0.1248866200000000 0.8742881300000001 0.7072639600000000 0.6249979600000000 0.6228673600000000 0.0407292500000000 0.8751133799999999 0.7495410700000000 0.5395519900000000 0.7500612100000000 0.6257118699999999 0.2072639600000000 0.3750020400000000 0.5000000000000000 0.8746299500000000 0.0000000000000000 0.5000000000000000 0.0396802800000000 0.5000000000000000 0.3717131400000000 0.7091238100000000 0.1249939200000000 0.7504589300000000 0.0395519900000000 0.2499387900000000 0.6282868600000000 0.7091238100000000 0.8750060800000000 0.3743959800000000 0.5441649800000000 0.6248997500000000 0.1256040200000000 0.0441649800000000 0.3751002500000000 0.8771326400000000 0.5407292500000001 0.1248866200000000 0.3742881300000000 0.2072639600000000 0.6249979600000000 0.1228673600000000 0.5407292500000001 0.8751133799999999 0.2495410700000000 0.0395519900000000 0.7500612100000000 0.1257118700000000 0.7072639600000000 0.3750020400000000 0.0000000000000000 0.3746299500000000 0.0000000000000000 0.0000000000000000 0.5396802800000000 0.5000000000000000 0.8717131400000000 0.2091238100000000 0.1249939200000000 0.2504589300000000 0.5395519900000000 0.2499387900000000 0.1282868600000000 0.2091238100000000 0.8750060800000000 0.3743175500000000 0.8738819000000000 0.6250607500000001 0.6256824500000000 0.8738819000000000 0.3749392500000000 0.8769149300000000 0.8739766900000000 0.1248770600000000 0.1230850700000000 0.8739766900000000 0.8751229400000000 0.8743175500000000 0.3738819000000000 0.6250607500000001 0.1256824500000000 0.3738819000000000 0.3749392500000000 0.3769149300000000 0.3739766900000000 0.1248770600000000 0.6230850700000000 0.3739766900000000 0.8751229400000000 0.5455307100000000 0.0377293100000000 0.6858239100000000 0.4240183400000000 0.8794374700000001 0.8149157400000000 0.7964671600000000 0.0376618300000000 0.4358776200000000 0.9536412600000000 0.0404363800000000 0.8159396800000001 0.6792947600000000 0.8811837300000001 0.5665579000000001 0.5463587400000001 0.5404363800000000 0.1840603200000000 0.7035328400000000 0.5376618300000000 0.5641223799999999 0.5615838500000000 0.7093676900000000 0.6826826500000001 0.9312491200000000 0.8815916699999999 0.3165978200000000 0.0687508800000000 0.8815916699999999 0.6834021800000001 0.3125116200000000 0.0317694100000000 0.9358588400000000 0.4544692900000000 0.0377293100000000 0.3141760900000000 0.8128489700000000 0.7094791800000000 0.4326119300000000 0.9416007000000000 0.7076521900000000 0.8174509400000000 0.1880681300000000 0.8758610800000000 0.0677835000000000 0.3207052400000000 0.8811837300000001 0.4334421000000000 0.6874883800000000 0.0317694100000000 0.0641411600000000 0.5583993000000000 0.2076521900000000 0.1825490600000000 0.6871510300000000 0.2094791800000000 0.5673880700000000 0.5759816600000001 0.8794374700000001 0.1850842600000000 0.3166019000000000 0.7154823699999999 0.9342134800000000 0.4384161500000000 0.7093676900000000 0.3173173500000000 0.8119318700000000 0.8758610800000000 0.9322165000000000 0.6833981000000000 0.7154823699999999 0.0657865200000000 0.0455307100000000 0.5377293100000000 0.6858239100000000 0.9240183399999999 0.3794374700000000 0.8149157400000000 0.2964671600000000 0.5376618300000000 0.4358776200000000 0.4536412600000000 0.5404363800000000 0.8159396800000001 0.1792947600000000 0.3811837300000000 0.5665579000000001 0.0463587400000000 0.0404363800000000 0.1840603200000000 0.2035328400000000 0.0376618300000000 0.5641223799999999 0.0615838500000000 0.2093676900000000 0.6826826500000001 0.4312491200000000 0.3815916700000000 0.3165978200000000 0.5687508800000001 0.3815916700000000 0.6834021800000001 0.8125116200000000 0.5317694100000000 0.9358588400000000 0.9544692900000000 0.5377293100000000 0.3141760900000000 0.3128489700000000 0.2094791800000000 0.4326119300000000 0.4416007000000000 0.2076521900000000 0.8174509400000000 0.6880681300000000 0.3758610800000000 0.0677835000000000 0.8207052400000000 0.3811837300000000 0.4334421000000000 0.1874883800000000 0.5317694100000000 0.0641411600000000 0.0583993000000000 0.7076521900000000 0.1825490600000000 0.1871510300000000 0.7094791800000000 0.5673880700000000 0.0759816600000000 0.3794374700000000 0.1850842600000000 0.8166019000000000 0.2154823700000000 0.9342134800000000 0.9384161500000000 0.2093676900000000 0.3173173500000000 0.3119318700000000 0.3758610800000000 0.9322165000000000 0.1833981000000000 0.2154823700000000 0.0657865200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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 2 1 0.000 0.000 0.000