# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34938639-b8a4-4887-a894-acb4bc49e3dc/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 LiTi2(PO4)3 / P2_12_12 (18) / materials id 773843](https://mdr.nims.go.jp/datasets/4da95fd1-803a-47b4-895f-26fe3cc1828f) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 16Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 24P 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 = 648.744200 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 Li Ti P O 1.0 8.6352255200000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.9471889400000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5761480999999993 Li Ti P O 4 8 12 48Direct 0.9729924500000000 0.6802007100000000 0.0382381100000000 0.0270075500000000 0.3197992900000000 0.0382381100000000 0.4729924500000000 0.8197992900000000 0.9617618900000000 0.5270075500000000 0.1802007100000000 0.9617618900000000 0.7172529599999999 0.1208257700000000 0.4996147900000000 0.2827470400000000 0.8791742300000001 0.4996147900000000 0.7827470400000001 0.6208257699999999 0.5003852100000000 0.2172529600000000 0.3791742300000000 0.5003852100000000 0.2888506100000000 0.6126355900000000 0.9974040500000000 0.7111493900000000 0.3873644100000000 0.9974040500000000 0.7888506100000000 0.8873644100000000 0.0025959500000000 0.2111493900000000 0.1126355900000000 0.0025959500000000 0.5000000000000000 0.5000000000000000 0.7099583100000000 0.0000000000000000 0.0000000000000000 0.2900416900000000 0.5000000000000000 0.0000000000000000 0.2161256100000000 0.0000000000000000 0.5000000000000000 0.7838743900000000 0.6412622299999999 0.8566475800000000 0.6433862800000000 0.3587377700000000 0.1433524200000000 0.6433862800000000 0.1412622300000000 0.6433524200000000 0.3566137200000000 0.8587377700000001 0.3566475800000000 0.3566137200000000 0.6413179099999999 0.6473565999999999 0.1461937300000000 0.3586820900000000 0.3526434000000000 0.1461937300000000 0.1413179100000000 0.8526434000000001 0.8538062700000000 0.8586820900000001 0.1473566000000000 0.8538062700000000 0.8950496200000000 0.5748489500000000 0.6880159600000000 0.1049503800000000 0.4251510500000000 0.6880159600000000 0.1506533900000000 0.8452305500000000 0.6780576700000001 0.8493466100000000 0.1547694500000000 0.6780576700000001 0.5992390000000001 0.5762664600000000 0.6104758400000000 0.4007610000000000 0.4237335400000000 0.6104758400000000 0.4713591700000000 0.8324489300000000 0.6010860200000000 0.5286408300000001 0.1675510700000000 0.6010860200000000 0.6900600500000000 0.9727425100000000 0.5883029000000000 0.3099399500000000 0.0272574900000000 0.5883029000000000 0.7514165400000000 0.7694106900000000 0.5734679800000000 0.2485834600000000 0.2305893100000000 0.5734679800000000 0.2514165400000000 0.7305893100000000 0.4265320200000000 0.7485834600000000 0.2694106900000000 0.4265320200000000 0.1900600500000000 0.5272574900000000 0.4116971000000000 0.8099399500000000 0.4727425100000000 0.4116971000000000 0.0286408300000000 0.3324489300000000 0.3989139800000000 0.9713591700000000 0.6675510700000000 0.3989139800000000 0.0992390000000000 0.9237335400000000 0.3895241600000000 0.9007610000000000 0.0762664600000000 0.3895241600000000 0.6506533900000000 0.6547694500000000 0.3219423300000000 0.3493466100000000 0.3452305500000000 0.3219423300000000 0.3950496200000000 0.9251510500000000 0.3119840400000000 0.6049503800000000 0.0748489500000000 0.3119840400000000 0.1026883100000000 0.0741554800000000 0.1833700400000000 0.8973116900000000 0.9258445200000001 0.1833700400000000 0.1515553200000000 0.6514438700000000 0.1752817800000000 0.8484446800000001 0.3485561300000000 0.1752817800000000 0.5927823000000000 0.9223121300000000 0.1031279500000000 0.4072177000000000 0.0776878700000000 0.1031279500000000 0.4778789400000000 0.6803571200000000 0.0885502800000000 0.5221210600000000 0.3196428800000000 0.0885502800000000 0.6787754400000000 0.5276930500000000 0.0881245100000000 0.3212245600000000 0.4723069500000000 0.0881245100000000 0.7617368400000000 0.7262998100000000 0.0701079900000000 0.2382631600000000 0.2737001900000000 0.0701079900000000 0.2617368400000000 0.7737001900000000 0.9298920100000000 0.7382631600000000 0.2262998100000000 0.9298920100000000 0.1787754400000000 0.9723069500000000 0.9118754900000000 0.8212245600000000 0.0276930500000000 0.9118754900000000 0.9778789400000000 0.8196428800000000 0.9114497200000000 0.0221210600000000 0.1803571200000000 0.9114497200000000 0.0927823000000000 0.5776878700000000 0.8968720500000000 0.9072177000000000 0.4223121300000000 0.8968720500000000 0.6515553199999999 0.8485561300000000 0.8247182200000001 0.3484446800000000 0.1514438700000000 0.8247182200000001 0.3973116900000000 0.5741554799999999 0.8166299600000000 0.6026883100000000 0.4258445200000000 0.8166299600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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