# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eeecc302-cfa8-4da2-9889-5fcbf551bc71/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 Mg(GaS2)2 / C2/c (15) / materials id 667323](https://mdr.nims.go.jp/datasets/edfd6e52-30f9-499c-a0c4-51fc3e99121d)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 24Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 48S 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 = 525.107700 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 Mg Ga S 1.0 12.7411068600000004 0.0000000000000000 0.0195096300000000 0.0000000000000000 22.5641051600000004 0.0000000000000000 -2.0417259699999999 0.0000000000000000 6.0362654100000004 Mg Ga S 12 24 48Direct 0.5000000000000000 0.7186470400000000 0.2500000000000000 0.0000000000000000 0.9561210400000000 0.7500000000000000 0.5000000000000000 0.5438789600000000 0.2500000000000000 0.0000000000000000 0.7813529600000000 0.7500000000000000 0.0000000000000000 0.8690928900000000 0.2500000000000000 0.5000000000000000 0.6309071100000000 0.7500000000000000 0.0000000000000000 0.2186470400000000 0.2500000000000000 0.5000000000000000 0.4561210400000000 0.7500000000000000 0.0000000000000000 0.0438789600000000 0.2500000000000000 0.5000000000000000 0.2813529600000000 0.7500000000000000 0.5000000000000000 0.3690928900000000 0.2500000000000000 0.0000000000000000 0.1309071100000000 0.7500000000000000 0.7137475799999999 0.9596525100000000 0.8833440900000000 0.2091982400000000 0.6247914299999999 0.8818081100000000 0.2862524200000000 0.9596525100000000 0.6166559100000000 0.2908017600000000 0.8752085700000000 0.1181918900000000 0.7908017600000000 0.6247914299999999 0.6181918900000001 0.6852714700000000 0.7998959600000000 0.8540817000000001 0.2137475800000000 0.5403474900000000 0.3833440900000000 0.8147285300000000 0.7001040400000000 0.1459183000000000 0.7862524200000001 0.5403474900000000 0.1166559100000000 0.7091982400000000 0.8752085700000000 0.3818081100000000 0.3147285300000000 0.7998959600000000 0.6459182999999999 0.1852714700000000 0.7001040400000000 0.3540817000000000 0.2137475800000000 0.4596525100000000 0.8833440900000000 0.7091982400000000 0.1247914300000000 0.8818081100000000 0.7862524200000001 0.4596525100000000 0.6166559100000000 0.7908017600000000 0.3752085700000000 0.1181918900000000 0.2908017600000000 0.1247914300000000 0.6181918900000001 0.1852714700000000 0.2998959600000000 0.8540817000000001 0.7137475799999999 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0.5128725000000001 0.6260587000000000 0.8822995600000000 0.9997670600000000 0.6078726800000001 0.6322921699999999 0.4783132500000000 0.8941988400000001 0.9556306800000000 0.0223302000000000 0.6058011599999999 0.5443693199999999 0.9776698000000000 0.1058011600000000 0.9556306800000000 0.4776698000000000 0.3726354400000000 0.7168189200000000 0.5045926600000000 0.3941988400000000 0.5443693199999999 0.5223302000000001 0.1078726800000000 0.8677078300000001 0.9783132500000000 0.6131430200000000 0.8033050600000000 0.4871275000000000 0.6347419700000000 0.9594824900000000 0.4990551800000000 0.8652580300000000 0.5405175099999999 0.5009448200000000 0.1260587000000000 0.6177004400000000 0.4997670600000000 0.3921273200000000 0.3677078300000000 0.5216867500000000 0.6273645600000000 0.2831810800000000 0.4954073400000000 0.3739413000000000 0.1177004400000000 0.0002329400000000 0.8868569800000000 0.3033050600000000 0.0128725000000000 0.8652580300000000 0.4594824900000000 0.0009448200000000 0.8739413000000000 0.3822995600000000 0.5002329400000001 0.3726354400000000 0.2831810800000000 0.0045926600000000 0.6347419700000000 0.0405175100000000 0.9990551800000000 0.1273645600000000 0.2168189200000000 0.9954073400000000 0.8921273199999999 0.1322921700000000 0.0216867500000000 0.6131430200000000 0.1966949400000000 0.9871275000000000 0.3868569800000000 0.1966949400000000 0.5128725000000001 0.1260587000000000 0.3822995600000000 0.9997670600000000 0.1078726800000000 0.1322921700000000 0.4783132500000000 0.3941988400000000 0.4556306800000000 0.0223302000000000 0.1058011600000000 0.0443693200000000 0.9776698000000000 0.6058011599999999 0.4556306800000000 0.4776698000000000 0.8726354400000000 0.2168189200000000 0.5045926600000000 0.8941988400000001 0.0443693200000000 0.5223302000000001 0.6078726800000001 0.3677078300000000 0.9783132500000000 0.1131430200000000 0.3033050600000000 0.4871275000000000 0.1347419700000000 0.4594824900000000 0.4990551800000000 0.3652580300000000 0.0405175100000000 0.5009448200000000 0.6260587000000000 0.1177004400000000 0.4997670600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 525.107700 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 2 1 3 0.000 0.000 0.000