# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30ae5022-08dd-4121-8d38-525c22abbe88/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 774742](https://mdr.nims.go.jp/datasets/2b894843-1e52-4b26-b430-d11a05a0ad9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 Sc P O   1.0     8.8071794000000008    0.0000000000000000   -0.0191968800000000     0.0000000000000000    8.8319727599999993    0.0000000000000000    -8.7227696800000007    0.0000000000000000   12.3781196799999993 Li Sc P O  12   8  12  48Direct   0.9889045800000000  0.2320928000000000  0.1829597700000000   0.4022795900000000  0.7317489600000000  0.1809323400000000   0.7682666900000000  0.0724960700000000  0.2133116900000000   0.2317333100000000  0.5724960700000000  0.2866883100000000   0.5977204100000000  0.2317489600000000  0.3190676600000000   0.0110954200000000  0.7320928000000000  0.3170402300000000   0.4022795900000000  0.7682510400000000  0.6809323400000000   0.9889045800000000  0.2679072000000000  0.6829597700000001   0.7682666900000000  0.4275039300000000  0.7133116900000001   0.2317333100000000  0.9275039300000000  0.7866883099999999   0.5977204100000000  0.2682510400000000  0.8190676600000000   0.0110954200000000  0.7679072000000000  0.8170402300000000   0.8453405200000000  0.5430223700000000  0.1063397000000000   0.3539569300000000  0.0476987900000000  0.1102787400000000   0.6460430699999999  0.5476987900000000  0.3897212600000000   0.1546594800000000  0.0430223700000000  0.3936603000000000   0.3539569300000000  0.4523012100000000  0.6102787400000000   0.8453405200000000  0.9569776300000000  0.6063396999999999   0.6460430699999999  0.9523012100000000  0.8897212600000000   0.1546594800000000  0.4569776300000000  0.8936603000000000   0.4435920700000000  0.7579169200000000  0.9947926400000000   0.5564079300000000  0.2420830800000000  0.0052073600000000   0.0469139300000000  0.8902260700000000  0.1513252900000000   0.2551030600000000  0.4054094400000000  0.1497034400000000   0.9530860700000000  0.3902260700000000  0.3486747100000000   0.7448969400000001  0.9054094400000000  0.3502965600000000   0.5564079300000000  0.2579169200000000  0.5052073600000000   0.4435920700000000  0.7420830800000000  0.4947926400000000   0.2551030600000000  0.0945905600000000  0.6497034400000000   0.0469139300000000  0.6097739300000000  0.6513252899999999   0.7448969400000001  0.5945905600000000  0.8502965600000000   0.9530860700000000  0.1097739300000000  0.8486747100000001   0.8800773800000000  0.9102353900000000  0.0332446400000000   0.1843028700000000  0.4440756100000000  0.0340216200000000   0.5393321099999999  0.1299634800000000  0.0772049400000000   0.6128364399999999  0.6534906899999999  0.0575460500000000   0.4221960000000000  0.8401667800000000  0.0768603900000000   0.7392261300000000  0.3305121600000000  0.0831787500000000   0.0971843200000000  0.4079205500000000  0.1667274000000000   0.2320505500000000  0.8995903199999999  0.1626241200000000   0.0339309100000000  0.7308908000000001  0.1914996800000000   0.3498784700000000  0.2489347600000000  0.1824912500000000   0.0370601500000000  0.0161004600000000  0.2197579700000000   0.3919593300000000  0.5304675300000000  0.2279168500000000   0.6080406700000001  0.0304675300000000  0.2720831500000000   0.9629398500000000  0.5161004600000000  0.2802420300000000   0.9660690900000000  0.2308908000000000  0.3085003200000000   0.6501215300000001  0.7489347600000000  0.3175087500000000   0.9028156800000000  0.9079205500000000  0.3332726000000000   0.7679494500000000  0.3995903200000000  0.3373758800000000   0.5778040000000000  0.3401667800000000  0.4231396100000000   0.2607738700000000  0.8305121600000001  0.4168212500000000   0.3871635600000000  0.1534906900000000  0.4424539500000000   0.4606678900000000  0.6299634800000000  0.4227950600000000   0.8156971300000000  0.9440756100000000  0.4659783800000000   0.1199226200000000  0.4102353900000000  0.4667553600000000   0.8800773800000000  0.5897646100000000  0.5332446399999999   0.1843028700000000  0.0559243900000000  0.5340216200000000   0.5393321099999999  0.3700365200000000  0.5772049400000000   0.6128364399999999  0.8465093100000000  0.5575460500000000   0.4221960000000000  0.6598332200000000  0.5768603900000000   0.7392261300000000  0.1694878400000000  0.5831787500000001   0.2320505500000000  0.6004096800000001  0.6626241200000000   0.0971843200000000  0.0920794500000000  0.6667274000000001   0.3498784700000000  0.2510652400000000  0.6824912500000000   0.0339309100000000  0.7691091999999999  0.6914996799999999   0.3919593300000000  0.9695324700000000  0.7279168499999999   0.0370601500000000  0.4838995400000000  0.7197579700000001   0.6080406700000001  0.4695324700000000  0.7720831500000001   0.9629398500000000  0.9838995400000000  0.7802420300000000   0.6501215300000001  0.7510652400000000  0.8175087500000000   0.9660690900000000  0.2691092000000000  0.8085003200000001   0.7679494500000000  0.1004096800000000  0.8373758800000000   0.9028156800000000  0.5920794500000000  0.8332726000000000   0.5778040000000000  0.1598332200000000  0.9231396100000000   0.2607738700000000  0.6694878399999999  0.9168212500000000   0.4606678900000000  0.8700365200000000  0.9227950600000000   0.3871635600000000  0.3465093100000000  0.9424539500000000   0.8156971300000000  0.5559243899999999  0.9659783800000000   0.1199226200000000  0.0897646100000000  0.9667553600000000vasp-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