# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/457ea722-76db-4107-bedc-acc254a35a18/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 Li3Sc2(PO4)3 / P2_1/c (14) / materials id 6565](https://mdr.nims.go.jp/datasets/5704f900-eb17-4f1a-af68-043bb922b61c)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 8Sc 44.95600000 11.00000000 PAW_PBE Sc_sv 07Sep2000 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 O P Sc 1.0 8.8686068700000007 -0.0000000100000000 0.0126269200000000 0.0000000000000000 8.8042600499999999 -0.0000000900000000 -8.8562079100000002 -0.0000001100000000 12.2431532300000008 Li O P Sc 12 48 12 8Direct 0.1803539600000000 0.2052081900000000 0.7570398100000000 0.8196461400000000 0.7052082900000001 0.7429602200000001 0.8196460400000000 0.7947918100000000 0.2429601900000000 0.1803538600000000 0.2947917100000000 0.2570397800000000 0.8773856600000000 0.0818428800000000 0.8005663400000000 0.1226143100000000 0.5818428600000001 0.6994336500000000 0.1226143400000000 0.9181571200000000 0.1994336600000000 0.8773856900000000 0.4181571400000000 0.3005663500000000 0.4684852500000000 0.2314872700000000 0.6791254200000000 0.5315147499999999 0.7314872700000000 0.8208745800000000 0.5315147499999999 0.7685127300000000 0.3208745800000000 0.4684852500000000 0.2685127300000000 0.1791254200000000 0.8352204900000000 0.2233595900000000 0.6919008700000000 0.1647795100000000 0.7233595900000001 0.8080991300000000 0.1647795100000000 0.7766404099999999 0.3080991300000000 0.8352204900000000 0.2766404100000000 0.1919008700000000 0.4648452900000000 0.2441820700000000 0.8100069500000000 0.5351547100000000 0.7441820800000001 0.6899930500000000 0.5351547100000000 0.7558179300000000 0.1899930500000000 0.4648452900000000 0.2558179200000000 0.3100069500000000 0.0490574000000000 0.3741510300000000 0.9431541600000000 0.9509426100000000 0.8741510400000000 0.5568458400000000 0.9509426000000000 0.6258489700000001 0.0568458400000000 0.0490573900000000 0.1258489600000000 0.4431541600000000 0.2366434400000000 0.3374770200000000 0.5715177400000000 0.7633565600000000 0.8374770200000000 0.9284822600000000 0.7633565600000000 0.6625229800000000 0.4284822600000000 0.2366434400000000 0.1625229800000000 0.0715177400000000 0.0221894200000000 0.1961743900000000 0.5971263900000000 0.9778106000000000 0.6961743899999999 0.9028736200000000 0.9778105800000000 0.8038256100000000 0.4028736100000000 0.0221894000000000 0.3038256100000000 0.0971263800000000 0.8868653500000000 0.1366528300000000 0.9292457300000000 0.1131346500000000 0.6366528300000001 0.5707542600000000 0.1131346500000000 0.8633471699999999 0.0707542700000000 0.8868653500000000 0.3633471700000000 0.4292457400000000 0.6836585500000000 0.4060744600000000 0.5341875500000000 0.3163414500000000 0.9060744400000000 0.9658124400000000 0.3163414500000000 0.5939255400000000 0.4658124500000000 0.6836585500000000 0.0939255600000000 0.0341875600000000 0.6155400900000000 0.4380060900000000 0.9630178300000000 0.3844599000000000 0.9380060800000000 0.5369821600000000 0.3844599100000000 0.5619939100000000 0.0369821700000000 0.6155401000000000 0.0619939200000000 0.4630178400000000 0.0963779600000000 0.0093944800000000 0.7771570700000000 0.9036220300000000 0.5093945000000000 0.7228429300000000 0.9036220400000000 0.9906055200000000 0.2228429300000000 0.0963779700000000 0.4906055000000000 0.2771570700000000 0.5746935799999999 0.0295939900000000 0.7313000199999999 0.4253064000000000 0.5295939800000000 0.7686999800000001 0.4253064200000000 0.9704060100000000 0.2686999800000000 0.5746936000000000 0.4704060200000000 0.2313000200000000 0.2618096200000000 0.3998440100000000 0.8352462500000000 0.7381903700000000 0.8998440400000000 0.6647537400000000 0.7381903800000000 0.6001559900000000 0.1647537500000000 0.2618096300000000 0.1001559600000000 0.3352462600000000 0.5938346700000000 0.4055610000000000 0.6655181500000000 0.4061653200000000 0.9055610100000000 0.8344818500000000 0.4061653300000000 0.5944389999999999 0.3344818500000000 0.5938346800000001 0.0944389900000000 0.1655181500000000 0.0473300600000000 0.2549078100000000 0.5102274600000001 0.9526699400000000 0.7549078100000000 0.9897725400000000 0.9526699400000000 0.7450921900000000 0.4897725400000000 0.0473300600000000 0.2450921900000000 0.0102274600000000 0.7541036600000000 0.3849577300000000 0.6534593000000000 0.2458963400000000 0.8849577200000001 0.8465407000000000 0.2458963400000000 0.6150422700000000 0.3465407000000000 0.7541036600000000 0.1150422800000000 0.1534593000000000 0.4487602600000000 0.4040721600000000 0.8476318500000000 0.5512397400000000 0.9040721700000000 0.6523681600000000 0.5512397400000000 0.5959278400000000 0.1523681500000000 0.4487602600000000 0.0959278300000000 0.3476318400000000 0.8610201600000000 0.0344384900000000 0.6066941000000000 0.1389798400000000 0.5344384799999999 0.8933059000000000 0.1389798400000000 0.9655615100000000 0.3933059000000000 0.8610201600000000 0.4655615200000000 0.1066941000000000 0.6369445400000000 0.0477082900000000 0.8925872500000001 0.3630554700000000 0.5477082799999999 0.6074127499999999 0.3630554600000000 0.9522917100000000 0.1074127500000000 0.6369445300000001 0.4522917200000000 0.3925872500000000vasp-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 3 2 2 0.000 0.000 0.000