# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd18ddb8-accd-4220-a665-c2a59773dd20/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 BaTm2O4 / C2/c (15) / materials id 776575](https://mdr.nims.go.jp/datasets/347bcab7-3d3d-46ec-9b0c-ff89cbf9cd9b) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24Tm 168.93000000 9.00000000 PAW_PBE Tm_3 20Jan2003 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 Ba Tm O 1.0 10.2364110700000008 0.0000000000000000 -0.0041671400000000 0.0000000000000000 6.0302103000000002 0.0000000000000000 -0.1645856600000000 0.0000000000000000 21.5070618700000011 Ba Tm O 12 24 48Direct 0.3365294200000000 0.8833788400000000 0.8566457600000000 0.3365294200000000 0.1166211600000000 0.3566457600000000 0.5000000000000000 0.3814429800000000 0.7500000000000000 0.5000000000000000 0.6185570200000000 0.2500000000000000 0.6634705800000000 0.1166211600000000 0.1433542400000000 0.6634705800000000 0.8833788400000000 0.6433542400000001 0.8365294200000000 0.3833788400000000 0.8566457600000000 0.8365294200000000 0.6166211600000000 0.3566457600000000 0.0000000000000000 0.8814429800000000 0.7500000000000000 0.0000000000000000 0.1185570200000000 0.2500000000000000 0.1634705800000000 0.6166211600000000 0.1433542400000000 0.1634705800000000 0.3833788400000000 0.6433542400000001 0.3309329800000000 0.8804094099999999 0.6942529300000000 0.3309329800000000 0.1195905900000000 0.1942529300000000 0.3345372800000000 0.8773510600000000 0.5525918400000001 0.3345372800000000 0.1226489400000000 0.0525918400000000 0.4949902200000000 0.3759838300000000 0.5697699500000000 0.4949902200000000 0.6240161700000000 0.0697699500000000 0.5050097800000000 0.3759838300000000 0.9302300500000000 0.5050097800000000 0.6240161700000000 0.4302300500000000 0.6654627200000001 0.8773510600000000 0.9474081600000001 0.6654627200000001 0.1226489400000000 0.4474081600000000 0.6690670200000000 0.8804094099999999 0.8057470700000000 0.6690670200000000 0.1195905900000000 0.3057470700000000 0.8309329800000000 0.3804094100000000 0.6942529300000000 0.8309329800000000 0.6195905900000001 0.1942529300000000 0.8345372799999999 0.3773510600000000 0.5525918400000001 0.8345372799999999 0.6226489399999999 0.0525918400000000 0.9949902200000000 0.8759838300000000 0.5697699500000000 0.9949902200000000 0.1240161700000000 0.0697699500000000 0.0050097800000000 0.8759838300000000 0.9302300500000000 0.0050097800000000 0.1240161700000000 0.4302300500000000 0.1654627200000000 0.3773510600000000 0.9474081600000001 0.1654627200000000 0.6226489399999999 0.4474081600000000 0.1690670200000000 0.3804094100000000 0.8057470700000000 0.1690670200000000 0.6195905900000001 0.3057470700000000 0.1497963400000000 0.9453699900000000 0.4973559600000000 0.1497963400000000 0.0546300100000000 0.9973559600000000 0.6692952800000000 0.3210247100000000 0.6241706899999999 0.6692952800000000 0.6789752900000000 0.1241706900000000 0.2203176100000000 0.8942328900000001 0.2489132800000000 0.2203176100000000 0.1057671100000000 0.7489132800000000 0.3799228100000000 0.1432092500000000 0.6203361400000000 0.3799228100000000 0.8567907500000000 0.1203361400000000 0.4400677700000000 0.6643955000000000 0.6232643900000000 0.4400677700000000 0.3356045000000000 0.1232643900000000 0.5000000000000000 0.9466777900000000 0.7500000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0533222100000000 0.2500000000000000 0.5599322300000000 0.6643955000000000 0.8767356100000000 0.5599322300000000 0.3356045000000000 0.3767356100000000 0.6200771899999999 0.1432092500000000 0.8796638600000000 0.6200771899999999 0.8567907500000000 0.3796638600000000 0.7796823900000001 0.1057671100000000 0.7510867200000000 0.7796823900000001 0.8942328900000001 0.2510867200000000 0.3307047200000000 0.3210247100000000 0.8758293100000000 0.3307047200000000 0.6789752900000000 0.3758293100000000 0.8502036600000000 0.0546300100000000 0.5026440400000001 0.8502036600000000 0.9453699900000000 0.0026440400000000 0.6497963400000000 0.4453699900000000 0.4973559600000000 0.6497963400000000 0.5546300100000000 0.9973559600000000 0.1692952800000000 0.8210247100000000 0.6241706899999999 0.1692952800000000 0.1789752900000000 0.1241706900000000 0.7203176099999999 0.3942328900000000 0.2489132800000000 0.7203176099999999 0.6057671099999999 0.7489132800000000 0.8799228100000001 0.6432092500000000 0.6203361400000000 0.8799228100000001 0.3567907500000000 0.1203361400000000 0.9400677700000000 0.1643955000000000 0.6232643900000000 0.9400677700000000 0.8356045000000000 0.1232643900000000 0.0000000000000000 0.4466777900000000 0.7500000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5533222099999999 0.2500000000000000 0.0599322300000000 0.1643955000000000 0.8767356100000000 0.0599322300000000 0.8356045000000000 0.3767356100000000 0.1200771900000000 0.6432092500000000 0.8796638600000000 0.1200771900000000 0.3567907500000000 0.3796638600000000 0.2796823900000000 0.6057671099999999 0.7510867200000000 0.2796823900000000 0.3942328900000000 0.2510867200000000 0.8307047200000000 0.8210247100000000 0.8758293100000000 0.8307047200000000 0.1789752900000000 0.3758293100000000 0.3502036600000000 0.5546300100000000 0.5026440400000001 0.3502036600000000 0.4453699900000000 0.0026440400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 3 1 0.000 0.000 0.000