# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c23eb79a-c689-4c80-8ff7-d203bab56eec/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 CsEr(PO3)4 / P2_1/c (14) / materials id 561712](https://mdr.nims.go.jp/datasets/5b10fc78-70c1-49f4-b5b5-79e61ec2d592)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 8Er 167.26000000 9.00000000 PAW_PBE Er_3 06Sep2000 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 96O 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 Cs Er P O 1.0 10.2168756599999995 0.0000000000000000 -0.0153970700000000 0.0000000000000000 8.8275364199999995 0.0000000000000000 -7.0403995300000002 0.0000000000000000 10.6766020499999996 Cs Er P O 4 4 16 48Direct 0.2208936300000000 0.9363334900000000 0.0408827500000000 0.7791063700000000 0.4363334900000000 0.4591172500000000 0.7791063700000000 0.0636665100000000 0.9591172500000000 0.2208936300000000 0.5636665100000000 0.5408827500000000 0.3152635800000000 0.2734114800000000 0.8181990299999999 0.3152635800000000 0.2265885200000000 0.3181990300000000 0.6847364200000000 0.7734114800000000 0.6818009700000001 0.6847364200000000 0.7265885200000000 0.1818009700000000 0.8001295800000000 0.8876423400000000 0.4726834800000000 0.6691015499999999 0.3283108100000000 0.1283115000000000 0.6691015499999999 0.1716891900000000 0.6283115000000000 0.3922462000000000 0.9098806100000000 0.7439581000000000 0.9705393400000000 0.0263746900000000 0.7136374999999999 0.3308984500000000 0.6716891899999999 0.8716885000000000 0.3308984500000000 0.8283108100000001 0.3716885000000000 0.1998704200000000 0.3876423400000000 0.0273165200000000 0.3922462000000000 0.5901193900000000 0.2439581000000000 0.0294606600000000 0.5263746899999999 0.7863625000000000 0.6077538000000000 0.0901193900000000 0.2560419000000000 0.9705393400000000 0.4736253100000000 0.2136375000000000 0.1998704200000000 0.1123576600000000 0.5273165200000001 0.0294606600000000 0.9736253100000000 0.2863625000000000 0.6077538000000000 0.4098806100000000 0.7560419000000000 0.8001295800000000 0.6123576600000000 0.9726834800000000 0.8359930900000000 0.7855110900000000 0.3980670500000000 0.1597165500000000 0.6592987100000001 0.8505657400000000 0.7035051800000001 0.6738307700000000 0.0178823500000000 0.8402834500000000 0.1592987100000000 0.6494342600000000 0.8402834500000000 0.3407012900000000 0.1494342600000000 0.2838514300000000 0.7915660099999999 0.7601395900000000 0.5643221899999999 0.2558326100000000 0.0032109300000000 0.4729560200000000 0.1754515600000000 0.2424045100000000 0.4242535200000000 0.4544542200000000 0.3247180900000000 0.4242535200000000 0.0455457800000000 0.8247180900000000 0.4356778100000000 0.7558326100000000 0.4967890700000000 0.1292216200000000 0.0959296700000000 0.7949648400000000 0.5757464800000001 0.5455457800000000 0.6752819100000000 0.0794005600000000 0.0855090700000000 0.2262602000000000 0.2714417100000000 0.9532194700000000 0.5993794800000001 0.2964948200000000 0.1738307700000000 0.4821176500000000 0.2838514300000000 0.7084339900000001 0.2601395900000000 0.3742683200000000 0.9741581700000000 0.3390292500000000 0.0390005900000000 0.0477255000000000 0.4063152900000000 0.9205994400000000 0.9144909300000000 0.7737398000000000 0.7161485700000000 0.2084339900000000 0.2398604100000000 0.2964948200000000 0.3261692300000000 0.9821176500000000 0.2714417100000000 0.5467805299999999 0.0993794800000000 0.1597165500000000 0.8407012899999999 0.3505657400000000 0.4729560200000000 0.3245484400000000 0.7424045100000001 0.5270439800000000 0.6754515600000000 0.2575954900000000 0.5270439800000000 0.8245484400000000 0.7575954900000000 0.0390005900000000 0.4522745000000000 0.9063152900000000 0.7035051800000001 0.8261692300000000 0.5178823500000000 0.5757464800000001 0.9544542200000000 0.1752819100000000 0.6257316800000000 0.0258418300000000 0.6609707499999999 0.9609994100000000 0.9522745000000000 0.5936847100000000 0.9205994400000000 0.5855090700000001 0.2737398000000000 0.5643221899999999 0.2441673900000000 0.5032109299999998 0.7285582900000001 0.0467805300000000 0.4006205200000000 0.4356778100000000 0.7441673900000000 0.9967890700000001 0.8359930900000000 0.7144889100000000 0.8980670500000000 0.1640069100000000 0.2144889100000000 0.6019329500000000 0.8707783800000000 0.9040703300000000 0.2050351600000000 0.6257316800000000 0.4741581700000000 0.1609707500000000 0.8707783800000000 0.5959296700000001 0.7050351600000000 0.7161485700000000 0.2915660100000000 0.7398604100000000 0.1640069100000000 0.2855110900000000 0.1019329500000000 0.0794005600000000 0.4144909300000000 0.7262602000000000 0.1292216200000000 0.4040703300000000 0.2949648400000000 0.3742683200000000 0.5258418300000001 0.8390292500000001 0.7285582900000001 0.4532194700000000 0.9006205200000000 0.9609994100000000 0.5477255000000000 0.0936847100000000vasp-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 2 0.000 0.000 0.000