# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d641033-9746-4cb7-a64e-b64a38f4e92d/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 Lu2Se3 / I-42d (122) / materials id 673650](https://mdr.nims.go.jp/datasets/8457d95d-258c-42c5-83a2-10d9325ee8af) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Lu 174.96700000 9.00000000 PAW_PBE Lu_3 06Sep2000 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 Lu Se 1.0 8.4007106300000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.4007106300000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.2621998400000010 Lu Se 32 48Direct 0.7403077300000001 0.8683491100000000 0.5390175100000000 0.5000000000000000 0.0000000000000000 0.0836756600000000 0.8876008600000000 0.2500000000000000 0.1250000000000000 0.5000000000000000 0.5000000000000000 0.1663243400000000 0.7596922699999999 0.8683491100000000 0.2109824900000000 0.2403077300000000 0.1316508900000000 0.2109824900000000 0.1123991400000000 0.7500000000000000 0.1250000000000000 0.3683491100000000 0.7403077300000001 0.2890175100000000 0.0000000000000000 0.0000000000000000 0.3336756600000000 0.2500000000000000 0.3876008600000000 0.3750000000000000 0.7500000000000000 0.6123991400000000 0.3750000000000000 0.6316508900000000 0.2596922700000000 0.2890175100000000 0.5000000000000000 0.0000000000000000 0.4163243400000000 0.8683491100000000 0.2596922700000000 0.4609824900000000 0.2596922700000000 0.1316508900000000 0.5390175100000000 0.1316508900000000 0.7403077300000001 0.4609824900000000 0.2403077300000000 0.3683491100000000 0.0390175100000000 0.0000000000000000 0.5000000000000000 0.5836756599999999 0.3876008600000000 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.0000000000000000 0.6663243400000001 0.2596922700000000 0.3683491100000000 0.7109824900000000 0.7403077300000001 0.6316508900000000 0.7109824900000000 0.6123991400000000 0.2500000000000000 0.6250000000000000 0.8683491100000000 0.2403077300000000 0.7890175100000000 0.5000000000000000 0.5000000000000000 0.8336756600000000 0.7500000000000000 0.8876008600000000 0.8750000000000000 0.2500000000000000 0.1123991400000000 0.8750000000000000 0.1316508900000000 0.7596922699999999 0.7890175100000000 0.0000000000000000 0.5000000000000000 0.9163243400000000 0.3683491100000000 0.7596922699999999 0.9609824900000000 0.7596922699999999 0.6316508900000000 0.0390175100000000 0.6316508900000000 0.2403077300000000 0.9609824900000000 0.1829723900000000 0.0690300100000000 0.1053597100000000 0.5650623000000000 0.3204887000000000 0.0656281000000000 0.4349377000000000 0.6795112999999999 0.0656281000000000 0.5650623000000000 0.1795113000000000 0.1843719000000000 0.4349377000000000 0.8204887000000000 0.1843719000000000 0.1829723900000000 0.4309699900000000 0.1446402900000000 0.8170276100000000 0.9309699900000000 0.1053597100000000 0.8170276100000000 0.5690300100000000 0.1446402900000000 0.6799292900000000 0.5784466900000000 0.2669577300000000 0.0784466900000000 0.8200707100000000 0.2330422700000000 0.9215533100000000 0.1799292900000000 0.2330422700000000 0.0690300100000000 0.6829723900000000 0.3553597100000000 0.9309699900000000 0.3170276100000000 0.3553597100000000 0.3200707100000000 0.4215533100000000 0.2669577300000000 0.6795112999999999 0.9349377000000000 0.3156281000000000 0.3204887000000000 0.0650623000000000 0.3156281000000000 0.1795113000000000 0.0650623000000000 0.4343719000000000 0.5690300100000000 0.3170276100000000 0.3946402900000000 0.4309699900000000 0.6829723900000000 0.3946402900000000 0.5784466900000000 0.1799292900000000 0.5169577300000000 0.4215533100000000 0.8200707100000000 0.5169577300000000 0.8204887000000000 0.9349377000000000 0.4343719000000000 0.1799292900000000 0.4215533100000000 0.4830422700000000 0.8200707100000000 0.5784466900000000 0.4830422700000000 0.6829723900000000 0.5690300100000000 0.6053597100000000 0.0650623000000000 0.8204887000000000 0.5656281000000001 0.9349377000000000 0.1795113000000000 0.5656281000000001 0.0650623000000000 0.6795112999999999 0.6843718999999999 0.9349377000000000 0.3204887000000000 0.6843718999999999 0.6829723900000000 0.9309699900000000 0.6446402900000000 0.3170276100000000 0.4309699900000000 0.6053597100000000 0.3170276100000000 0.0690300100000000 0.6446402900000000 0.1799292900000000 0.0784466900000000 0.7669577300000000 0.5784466900000000 0.3200707100000000 0.7330422700000000 0.4215533100000000 0.6799292900000000 0.7330422700000000 0.5690300100000000 0.1829723900000000 0.8553597100000000 0.4309699900000000 0.8170276100000000 0.8553597100000000 0.8200707100000000 0.9215533100000000 0.7669577300000000 0.1795113000000000 0.4349377000000000 0.8156281000000000 0.8204887000000000 0.5650623000000000 0.8156281000000000 0.6795112999999999 0.5650623000000000 0.9343719000000000 0.0690300100000000 0.8170276100000000 0.8946402900000000 0.9309699900000000 0.1829723900000000 0.8946402900000000 0.0784466900000000 0.6799292900000000 0.0169577300000000 0.9215533100000000 0.3200707100000000 0.0169577300000000 0.3204887000000000 0.4349377000000000 0.9343719000000000 0.6799292900000000 0.9215533100000000 0.9830422700000000 0.3200707100000000 0.0784466900000000 0.9830422700000000vasp-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