# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0dde2de-51fe-4591-80be-7219a4da6f1a/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 YTmO3 / C2 (5) / materials id 766256](https://mdr.nims.go.jp/datasets/c43d9dab-790b-4347-9f2d-c855bfcd6ecd)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 16Tm 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 Y Tm O 1.0 14.7725144299999993 0.0000000000000000 -0.0010326700000000 0.0000000000000000 10.4466549299999993 0.0000000000000000 -7.3860149300000000 0.0000000000000000 7.3856435300000003 Y Tm O 16 16 48Direct 0.2496808200000000 0.7500017999999999 0.7504513400000000 0.7502789599999999 0.9997586600000000 0.4683792800000000 0.2497210400000000 0.9997586600000000 0.5316207200000000 0.5000000000000000 0.0328498800000000 0.0000000000000000 0.0000000000000000 0.0317290900000000 0.0000000000000000 0.7518076400000000 0.2494184200000000 0.2501969100000000 0.2503191800000000 0.2500018000000000 0.2495486600000000 0.2481923600000000 0.2494184200000000 0.7498030900000000 0.7496808200000000 0.2500018000000000 0.7504513400000000 0.2502789600000000 0.4997586600000000 0.4683792800000000 0.7497210400000001 0.4997586600000000 0.5316207200000000 0.0000000000000000 0.5328498800000000 0.0000000000000000 0.5000000000000000 0.5317290900000000 0.0000000000000000 0.2518076400000000 0.7494184200000000 0.2501969100000000 0.7503191800000000 0.7500017999999999 0.2495486600000000 0.7481923600000000 0.7494184200000000 0.7498030900000000 0.4679111500000000 0.7498554300000000 0.7171396700000000 0.4663108100000000 0.2498475300000000 0.2171140600000000 0.0320888500000000 0.2498554300000000 0.2828603300000000 0.0000000000000000 0.4675052600000000 0.5000000000000000 0.5000000000000000 0.4664939500000000 0.5000000000000000 0.7502528700000000 0.4997883600000000 0.0328504600000000 0.2497471300000000 0.4997883600000000 0.9671495400000000 0.0336891900000000 0.7498475300000000 0.7828859400000000 0.9679111500000001 0.2498554300000000 0.7171396700000000 0.9663108100000000 0.7498475300000000 0.2171140600000000 0.5320888499999998 0.7498554300000000 0.2828603300000000 0.5000000000000000 0.9675052600000000 0.5000000000000000 0.0000000000000000 0.9664939500000000 0.5000000000000000 0.2502528700000000 0.9997883600000000 0.0328504600000000 0.7497471300000000 0.9997883600000000 0.9671495400000000 0.5336891900000000 0.2498475300000000 0.7828859400000000 0.6078439800000000 0.8785572400000000 0.2083737100000000 0.3921560200000000 0.8785572400000000 0.7916262900000000 0.1508157300000000 0.8924969400000000 0.7811912400000001 0.3507497800000000 0.8908155500000000 0.4793188900000000 0.1504976500000000 0.1103079100000000 0.2805681400000000 0.3479811600000000 0.1086340200000000 0.9798687400000000 0.8939149300000000 0.1198056000000000 0.4928380700000000 0.1060850700000000 0.1198056000000000 0.5071619300000000 0.1208494500000000 0.1508548000000000 0.9766116500000001 0.3802921900000000 0.1536655400000000 0.7383717599999999 0.8791505500000000 0.1508548000000000 0.0233883500000000 0.6197078100000000 0.1536655400000000 0.2616282400000000 0.8810887700000000 0.3506102900000000 0.2383505100000000 0.1189112300000000 0.3506102900000000 0.7616494900000000 0.3822753100000000 0.3479204000000000 0.5226204800000001 0.6177246900000000 0.3479204000000000 0.4773795200000000 0.3903711800000000 0.3790602900000000 0.9914794600000000 0.6096288200000000 0.3790602900000000 0.0085205400000000 0.3491842700000000 0.3924969400000000 0.2188087600000000 0.1492502200000000 0.3908155500000000 0.5206811099999999 0.3495023500000000 0.6103079100000000 0.7194318600000000 0.1520188400000000 0.6086340200000000 0.0201312600000000 0.8921492700000000 0.6193121200000000 0.2927486800000000 0.1078507300000000 0.6193121200000000 0.7072513200000000 0.1078439800000000 0.3785572400000000 0.2083737100000000 0.8921560200000000 0.3785572400000000 0.7916262900000000 0.6508157299999999 0.3924969400000000 0.7811912400000001 0.8507497800000000 0.3908155500000000 0.4793188900000000 0.6504976499999999 0.6103079100000000 0.2805681400000000 0.8479811600000000 0.6086340200000000 0.9798687400000000 0.3939149300000000 0.6198056000000001 0.4928380700000000 0.6060850700000000 0.6198056000000001 0.5071619300000000 0.6208494500000000 0.6508548000000001 0.9766116500000001 0.8802921900000000 0.6536655400000000 0.7383717599999999 0.3791505500000000 0.6508548000000001 0.0233883500000000 0.1197078100000000 0.6536655400000000 0.2616282400000000 0.3810887700000000 0.8506102900000000 0.2383505100000000 0.6189112299999999 0.8506102900000000 0.7616494900000000 0.8822753100000000 0.8479204000000000 0.5226204800000001 0.1177246900000000 0.8479204000000000 0.4773795200000000 0.8903711800000000 0.8790602900000000 0.9914794600000000 0.1096288200000000 0.8790602900000000 0.0085205400000000 0.8491842700000000 0.8924969400000000 0.2188087600000000 0.6492502200000000 0.8908155500000000 0.5206811099999999 0.8495023500000000 0.1103079100000000 0.7194318600000000 0.6520188400000000 0.1086340200000000 0.0201312600000000 0.3921492700000000 0.1193121200000000 0.2927486800000000 0.6078507300000000 0.1193121200000000 0.7072513200000000vasp-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 2 3 0.000 0.000 0.000