# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d60b3f55-b774-4463-9f32-c9f8f86ecdc1/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 ReCl3 / R-3m (166) / materials id 23174](https://mdr.nims.go.jp/datasets/f4b4fdf3-d019-437c-a053-0a110b501b72) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 54Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 18Re 186.20700000 13.00000000 PAW_PBE Re_pv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 Cl Re 1.0 10.1324982400000003 0.0000000000000000 0.0000000000000000 -5.0662491300000001 8.7750008800000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.9972709900000005 Cl Re 54 18Direct 0.1575447300000000 0.3150894600000000 0.7209467800000000 0.6849105400000000 0.8424552700000000 0.7209467800000000 0.1575447300000000 0.8424552700000000 0.7209467800000000 0.8424552700000000 0.1575447300000000 0.2790532200000000 0.8424552700000000 0.6849105400000000 0.2790532200000000 0.3150894600000000 0.1575447300000000 0.2790532200000000 0.7889854000000001 0.8944927200000000 0.3836744000000000 0.1055072800000000 0.2110146000000000 0.3836744000000000 0.1055072800000000 0.8944927200000000 0.3836744000000000 0.8944927200000000 0.1055072800000000 0.6163255999999999 0.2110146000000000 0.1055072800000000 0.6163255999999999 0.8944927200000000 0.7889854000000001 0.6163255999999999 0.4572247000000000 0.2286123300000000 0.5110432000000000 0.7713876700000000 0.5427753000000000 0.5110432000000000 0.7713876700000000 0.2286123300000000 0.5110432000000000 0.2286123300000000 0.7713876700000000 0.4889568000000000 0.5427753000000000 0.7713876700000000 0.4889568000000000 0.2286123300000000 0.4572247000000000 0.4889568000000000 0.8242113900000000 0.6484227900000000 0.0542801100000000 0.3515772100000000 0.1757886100000000 0.0542801100000000 0.8242113900000000 0.1757886100000000 0.0542801100000000 0.5091219400000000 0.4908780600000000 0.6123865500000000 0.5091219400000000 0.0182438700000000 0.6123865500000000 0.9817561299999999 0.4908780600000000 0.6123865500000000 0.4556520700000000 0.2278260500000000 0.7170077400000000 0.7721739500000000 0.5443479300000000 0.7170077400000000 0.7721739500000000 0.2278260500000000 0.7170077400000000 0.5611593900000000 0.4388406100000000 0.9496589300000000 0.8776812700000000 0.4388406100000000 0.9496589300000000 0.5611593900000000 0.1223187300000000 0.9496589300000000 0.1238913700000000 0.5619456700000001 0.8443765300000000 0.4380543300000000 0.8761086300000001 0.8443765300000000 0.4380543300000000 0.5619456700000001 0.8443765300000000 0.8952790000000000 0.1047210000000000 0.8222901400000000 0.2094419700000000 0.1047210000000000 0.8222901400000000 0.8952790000000000 0.7905580300000000 0.8222901400000000 0.4908780600000000 0.9817561299999999 0.3876134500000000 0.0182438700000000 0.5091219400000000 0.3876134500000000 0.4908780600000000 0.5091219400000000 0.3876134500000000 0.1757886100000000 0.8242113900000000 0.9457198900000000 0.1757886100000000 0.3515772100000000 0.9457198900000000 0.6484227900000000 0.8242113900000000 0.9457198900000000 0.1223187300000000 0.5611593900000000 0.0503410700000000 0.4388406100000000 0.8776812700000000 0.0503410700000000 0.4388406100000000 0.5611593900000000 0.0503410700000000 0.2278260500000000 0.7721739500000000 0.2829922600000000 0.5443479300000000 0.7721739500000000 0.2829922600000000 0.2278260500000000 0.4556520700000000 0.2829922600000000 0.7905580300000000 0.8952790000000000 0.1777098600000000 0.1047210000000000 0.2094419700000000 0.1777098600000000 0.1047210000000000 0.8952790000000000 0.1777098600000000 0.5619456700000001 0.4380543300000000 0.1556234700000000 0.8761086300000001 0.4380543300000000 0.1556234700000000 0.5619456700000001 0.1238913700000000 0.1556234700000000 0.9199458100000000 0.8398916100000000 0.7222625499999999 0.1601083900000000 0.0800541900000000 0.7222625499999999 0.9199458100000000 0.0800541900000000 0.7222625499999999 0.0800541900000000 0.9199458100000000 0.2777374500000000 0.0800541900000000 0.1601083900000000 0.2777374500000000 0.8398916100000000 0.9199458100000000 0.2777374500000000 0.5866124800000000 0.1732249400000000 0.0555958900000000 0.8267750600000000 0.4133875200000000 0.0555958900000000 0.5866124800000000 0.4133875200000000 0.0555958900000000 0.7467208500000000 0.2532791500000000 0.6110707799999999 0.7467208500000000 0.4934417300000000 0.6110707799999999 0.5065582700000000 0.2532791500000000 0.6110707799999999 0.2532791500000000 0.5065582700000000 0.3889292200000000 0.4934417300000000 0.7467208500000000 0.3889292200000000 0.2532791500000000 0.7467208500000000 0.3889292200000000 0.4133875200000000 0.5866124800000000 0.9444041100000000 0.4133875200000000 0.8267750600000000 0.9444041100000000 0.1732249400000000 0.5866124800000000 0.9444041100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 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 2 1 0.000 0.000 0.000