# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd85ba4c-d770-446b-b748-1369d40c3351/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 Rb2Cd3Te4 / C2/c (15) / materials id 29901](https://mdr.nims.go.jp/datasets/cedd242f-3542-4399-8542-3be36f67183b) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Rb 85.46800000 7.00000000 PAW_PBE Rb_pv 06Sep2000 48Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 64Te 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 = 356.636800 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 Rb Cd Te 1.0 14.4174814199999997 0.0000000000000000 -0.0571588600000000 0.0000000000000000 15.3754645599999993 0.0000000000000000 -5.6767143100000004 0.0000000000000000 11.5653812800000004 Rb Cd Te 16 24 32Direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.7522319000000000 0.0029893600000000 0.1371375200000000 0.7522319000000000 0.9970106399999999 0.6371375200000000 0.2477681000000000 0.9970106399999999 0.8628624800000000 0.5000000000000000 0.9989116400000000 0.2500000000000000 0.5000000000000000 0.0010883600000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2477681000000000 0.0029893600000000 0.3628624800000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.2522319000000000 0.5029893600000002 0.1371375200000000 0.2522319000000000 0.4970106400000000 0.6371375200000000 0.7477681000000000 0.4970106400000000 0.8628624800000000 0.0000000000000000 0.4989116400000000 0.2500000000000000 0.0000000000000000 0.5010883600000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.7477681000000000 0.5029893600000002 0.3628624800000000 0.6479015200000000 0.2386635300000000 0.6984618300000001 0.3861328600000000 0.2642270200000000 0.0892508100000000 0.6138671400000000 0.7357729800000000 0.9107491900000000 0.3861328600000000 0.7357729800000000 0.5892508100000000 0.3520984800000000 0.2386635300000000 0.8015381699999999 0.3520984800000000 0.7613364700000000 0.3015381700000000 0.6479015200000000 0.7613364700000000 0.1984618300000000 0.6193231500000000 0.2377000600000000 0.9568884600000001 0.3806768500000000 0.2377000600000000 0.5431115399999999 0.3806768500000000 0.7622999400000000 0.0431115400000000 0.6193231500000000 0.7622999400000000 0.4568884600000000 0.6138671400000000 0.2642270200000000 0.4107491900000000 0.1479015200000000 0.7386635300000000 0.6984618300000001 0.8861328600000000 0.7642270200000000 0.0892508100000000 0.1138671400000000 0.2357729800000000 0.9107491900000000 0.8861328600000000 0.2357729800000000 0.5892508100000000 0.8520984800000000 0.7386635300000000 0.8015381699999999 0.8520984800000000 0.2613364700000000 0.3015381700000000 0.1479015200000000 0.2613364700000000 0.1984618300000000 0.1193231500000000 0.7377000600000000 0.9568884600000001 0.8806768500000000 0.7377000600000000 0.5431115399999999 0.8806768500000000 0.2622999400000000 0.0431115400000000 0.1193231500000000 0.2622999400000000 0.4568884600000000 0.1138671400000000 0.7642270200000000 0.4107491900000000 0.4817097000000000 0.1378667900000000 0.0029817400000000 0.5182903000000000 0.1378667900000000 0.4970182600000000 0.5182903000000000 0.8621332100000000 0.9970182600000000 0.4817097000000000 0.8621332100000000 0.5029817400000001 0.5000000000000000 0.6580761600000000 0.2500000000000000 0.5000000000000000 0.3419238400000000 0.7500000000000000 0.5000000000000000 0.3868069900000000 0.2500000000000000 0.5000000000000000 0.6131930100000000 0.7500000000000000 0.2527262400000000 0.8563060100000000 0.6248528900000000 0.7472737600000000 0.1436939900000000 0.3751471100000000 0.2527262400000000 0.1436939900000000 0.1248528900000000 0.7526337800000000 0.1328842100000000 0.8935493700000000 0.2473662200000000 0.1328842100000000 0.6064506300000000 0.2473662200000000 0.8671157899999999 0.1064506300000000 0.7526337800000000 0.8671157899999999 0.3935493700000000 0.7472737600000000 0.8563060100000000 0.8751471100000000 0.9817097000000000 0.6378667900000000 0.0029817400000000 0.0182903000000000 0.6378667900000000 0.4970182600000000 0.0182903000000000 0.3621332100000000 0.9970182600000000 0.9817097000000000 0.3621332100000000 0.5029817400000001 0.0000000000000000 0.1580761600000000 0.2500000000000000 0.0000000000000000 0.8419238400000000 0.7500000000000000 0.0000000000000000 0.8868069900000000 0.2500000000000000 0.0000000000000000 0.1131930100000000 0.7500000000000000 0.7527262400000000 0.3563060100000000 0.6248528900000000 0.2472737600000000 0.6436939900000000 0.3751471100000000 0.7527262400000000 0.6436939900000000 0.1248528900000000 0.2526337800000000 0.6328842100000001 0.8935493700000000 0.7473662200000000 0.6328842100000001 0.6064506300000000 0.7473662200000000 0.3671157900000000 0.1064506300000000 0.2526337800000000 0.3671157900000000 0.3935493700000000 0.2472737600000000 0.3563060100000000 0.8751471100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 356.636800 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 1 1 2 0.000 0.000 0.000