# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e382ea3-b0d1-43dd-896b-ebfc5a7c9dcb/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 Y2Se3 / I-42d (122) / materials id 673656](https://mdr.nims.go.jp/datasets/6f08a126-063e-4a44-8292-a1291a0e67ef) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 275.021500 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 Y Se 1.0 8.5476860400000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5476860400000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.6734566300000004 Y Se 32 48Direct 0.0000000000000000 0.5000000000000000 0.0831766300000000 0.3833326600000000 0.7500000000000000 0.1250000000000000 0.2579519400000000 0.3679185000000000 0.2103140500000000 0.0000000000000000 0.0000000000000000 0.1668233700000000 0.7420480600000000 0.6320815000000000 0.2103140500000000 0.6166673400000000 0.2500000000000000 0.1250000000000000 0.8679185000000000 0.2420480600000000 0.2896859500000000 0.7500000000000000 0.8833326600000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3331766300000000 0.1320815000000000 0.7579519400000000 0.2896859500000000 0.2500000000000000 0.1166673400000000 0.3750000000000000 0.0000000000000000 0.5000000000000000 0.4168233700000000 0.3679185000000000 0.7579519400000000 0.4603140500000000 0.2420480600000000 0.3679185000000000 0.5396859500000000 0.6320815000000000 0.2420480600000000 0.4603140500000000 0.7579519400000000 0.6320815000000000 0.5396859500000000 0.5000000000000000 0.0000000000000000 0.5831766300000000 0.8833326600000000 0.2500000000000000 0.6250000000000000 0.7579519400000000 0.8679185000000000 0.7103140500000000 0.5000000000000000 0.5000000000000000 0.6668233700000000 0.2420480600000000 0.1320815000000000 0.7103140500000000 0.1166673400000000 0.7500000000000000 0.6250000000000000 0.3679185000000000 0.7420480600000000 0.7896859500000000 0.2500000000000000 0.3833326600000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8331766300000000 0.6320815000000000 0.2579519400000000 0.7896859500000000 0.7500000000000000 0.6166673400000000 0.8750000000000000 0.5000000000000000 0.0000000000000000 0.9168233700000000 0.8679185000000000 0.2579519400000000 0.9603140500000000 0.7420480600000000 0.8679185000000000 0.0396859500000000 0.1320815000000000 0.7420480600000000 0.9603140500000000 0.2579519400000000 0.1320815000000000 0.0396859500000000 0.9298584100000000 0.1763546000000000 0.0664878000000000 0.6806151899999999 0.5718430999999999 0.1040486100000000 0.0701415900000000 0.8236454000000000 0.0664878000000000 0.0701415900000000 0.6763546000000000 0.1835122000000000 0.9298584100000000 0.3236454000000000 0.1835122000000000 0.3193848100000000 0.4281569000000000 0.1040486100000000 0.4208402700000000 0.6766730900000000 0.2337956400000000 0.3193848100000000 0.0718431000000000 0.1459513900000000 0.1766730900000000 0.0791597300000000 0.2662043600000000 0.5791597300000000 0.3233269100000000 0.2337956400000000 0.6806151899999999 0.9281569000000001 0.1459513900000000 0.5718430999999999 0.1806151900000000 0.3540486100000000 0.4281569000000000 0.8193848100000000 0.3540486100000000 0.8233269100000000 0.9208402700000000 0.2662043600000000 0.9281569000000001 0.1806151900000000 0.3959513900000000 0.8236454000000000 0.5701415900000000 0.3164878000000000 0.6763546000000000 0.5701415900000000 0.4335122000000000 0.0718431000000000 0.8193848100000000 0.3959513900000000 0.1763546000000000 0.4298584100000000 0.3164878000000000 0.0791597300000000 0.6766730900000000 0.5162043599999999 0.9208402700000000 0.3233269100000000 0.5162043599999999 0.3236454000000000 0.4298584100000000 0.4335122000000000 0.3233269100000000 0.0791597300000000 0.4837956400000000 0.6766730900000000 0.9208402700000000 0.4837956400000000 0.4298584100000000 0.6763546000000000 0.5664878000000000 0.1806151900000000 0.0718431000000000 0.6040486100000000 0.5701415900000000 0.3236454000000000 0.5664878000000000 0.5701415900000000 0.1763546000000000 0.6835122000000000 0.4298584100000000 0.8236454000000000 0.6835122000000000 0.8193848100000000 0.9281569000000001 0.6040486100000000 0.9208402700000000 0.1766730900000000 0.7337956400000001 0.8193848100000000 0.5718430999999999 0.6459513900000000 0.6766730900000000 0.5791597300000000 0.7662043600000000 0.0791597300000000 0.8233269100000000 0.7337956400000001 0.1806151900000000 0.4281569000000000 0.6459513900000000 0.0718431000000000 0.6806151899999999 0.8540486100000000 0.9281569000000001 0.3193848100000000 0.8540486100000000 0.3233269100000000 0.4208402700000000 0.7662043600000000 0.4281569000000000 0.6806151899999999 0.8959513900000000 0.3236454000000000 0.0701415900000000 0.8164878000000000 0.1763546000000000 0.0701415900000000 0.9335122000000000 0.5718430999999999 0.3193848100000000 0.8959513900000000 0.6763546000000000 0.9298584100000000 0.8164878000000000 0.5791597300000000 0.1766730900000000 0.0162043600000000 0.4208402700000000 0.8233269100000000 0.0162043600000000 0.8236454000000000 0.9298584100000000 0.9335122000000000 0.8233269100000000 0.5791597300000000 0.9837956400000000 0.1766730900000000 0.4208402700000000 0.9837956400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 275.021500 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