# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fd23ae2-2620-43cc-8d73-f21562d61396/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 Sm2Te3 / I-42d (122) / materials id 684911](https://mdr.nims.go.jp/datasets/a3bb74e3-6c76-42b3-ade3-a5c075c7af8a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Sm 150.36000000 11.00000000 PAW_PBE Sm_3 07Sep2000 48Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 230.213100 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 Sm Te 1.0 9.2587875099999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.2587875099999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 27.9493048100000010 Sm Te 32 48Direct 0.5000000000000000 0.0000000000000000 0.5820505499999999 0.1175338500000000 0.7500000000000000 0.6250000000000000 0.2444566400000000 0.1275439600000000 0.7094198000000000 0.5000000000000000 0.5000000000000000 0.6679494500000001 0.7555433600000000 0.8724560400000000 0.7094198000000000 0.8824661499999999 0.2500000000000000 0.6250000000000000 0.6275439600000000 0.2555433600000000 0.7905802000000000 0.0000000000000000 0.0000000000000000 0.8320505499999999 0.7500000000000000 0.6175338500000001 0.8750000000000000 0.3724560400000000 0.7444566400000000 0.7905802000000000 0.2500000000000000 0.3824661500000000 0.8750000000000000 0.5000000000000000 0.0000000000000000 0.9179494500000001 0.1275439600000000 0.7444566400000000 0.9594198000000000 0.2555433600000000 0.1275439600000000 0.0405802000000000 0.8724560400000000 0.2555433600000000 0.9594198000000000 0.7444566400000000 0.8724560400000000 0.0405802000000000 0.0000000000000000 0.5000000000000000 0.0820505500000000 0.6175338500000001 0.2500000000000000 0.1250000000000000 0.7444566400000000 0.6275439600000000 0.2094198000000000 0.0000000000000000 0.0000000000000000 0.1679494500000000 0.2555433600000000 0.3724560400000000 0.2094198000000000 0.3824661500000000 0.7500000000000000 0.1250000000000000 0.1275439600000000 0.7555433600000000 0.2905802000000000 0.5000000000000000 0.5000000000000000 0.3320505500000000 0.2500000000000000 0.1175338500000000 0.3750000000000000 0.8724560400000000 0.2444566400000000 0.2905802000000000 0.7500000000000000 0.8824661499999999 0.3750000000000000 0.0000000000000000 0.5000000000000000 0.4179494500000000 0.6275439600000000 0.2444566400000000 0.4594198000000000 0.7555433600000000 0.6275439600000000 0.5405802000000000 0.3724560400000000 0.7555433600000000 0.4594198000000000 0.2444566400000000 0.3724560400000000 0.5405802000000000 0.8225523600000000 0.9253043300000000 0.6021507300000000 0.4248755300000000 0.6729307500000000 0.5675770400000000 0.4248755300000000 0.8270692500000000 0.6824229600000000 0.5751244700000000 0.3270692500000000 0.5675770400000000 0.5751244700000000 0.1729307500000000 0.6824229600000000 0.8225523600000000 0.5746956700000000 0.6478492700000000 0.1774476400000000 0.0746956700000000 0.6021507300000000 0.1774476400000000 0.4253043300000000 0.6478492700000000 0.3223749200000000 0.4205100600000000 0.7653640300000000 0.9205100600000000 0.1776250800000000 0.7346359700000000 0.0794899400000000 0.8223749200000000 0.7346359700000000 0.9253043300000000 0.3225523600000000 0.8521507300000000 0.0746956700000000 0.6774476400000000 0.8521507300000000 0.3270692500000000 0.0751244700000000 0.8175770400000000 0.6776250800000000 0.5794899400000000 0.7653640300000000 0.6729307500000000 0.9248755300000000 0.8175770400000000 0.8270692500000000 0.9248755300000000 0.9324229600000000 0.4253043300000000 0.6774476400000000 0.8978492700000000 0.5746956700000000 0.3225523600000000 0.8978492700000000 0.4205100600000000 0.8223749200000000 0.0153640300000000 0.5794899400000000 0.1776250800000000 0.0153640300000000 0.1729307500000000 0.0751244700000000 0.9324229600000000 0.8223749200000000 0.5794899400000000 0.9846359700000000 0.1776250800000000 0.4205100600000000 0.9846359700000000 0.3225523600000000 0.4253043300000000 0.1021507300000000 0.9248755300000000 0.1729307500000000 0.0675770400000000 0.9248755300000000 0.3270692500000000 0.1824229600000000 0.0751244700000000 0.8270692500000000 0.0675770400000000 0.0751244700000000 0.6729307500000000 0.1824229600000000 0.3225523600000000 0.0746956700000000 0.1478492700000000 0.6774476400000000 0.5746956700000000 0.1021507300000000 0.6774476400000000 0.9253043300000000 0.1478492700000000 0.8223749200000000 0.9205100600000000 0.2653640300000000 0.4205100600000000 0.6776250800000000 0.2346359700000000 0.5794899400000000 0.3223749200000000 0.2346359700000000 0.4253043300000000 0.8225523600000000 0.3521507300000000 0.5746956700000000 0.1774476400000000 0.3521507300000000 0.8270692500000000 0.5751244700000000 0.3175770400000000 0.1776250800000000 0.0794899400000000 0.2653640300000000 0.1729307500000000 0.4248755300000000 0.3175770400000000 0.3270692500000000 0.4248755300000000 0.4324229600000000 0.9253043300000000 0.1774476400000000 0.3978492700000000 0.0746956700000000 0.8225523600000000 0.3978492700000000 0.9205100600000000 0.3223749200000000 0.5153640300000000 0.0794899400000000 0.6776250800000000 0.5153640300000000 0.6729307500000000 0.5751244700000000 0.4324229600000000 0.3223749200000000 0.0794899400000000 0.4846359700000000 0.6776250800000000 0.9205100600000000 0.4846359700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 230.213100 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