# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2267d2cd-dcb5-4702-9758-a885a0a9a6ff/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 Li2Mg3Ti6O16 / P2_1 (4) / materials id 758770](https://mdr.nims.go.jp/datasets/e2f0d8ed-35bb-4caf-8a62-da56cafcca14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</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 Mg Ti O   1.0     8.3856238199999993    0.0000000000000000    0.0025000900000000     0.0000000000000000    8.3798012300000000    0.0000000000000000    -0.0358628900000000    0.0000000000000000    8.3834700099999999 Li Mg Ti O   4   6  12  32Direct   0.6257521699999999  0.3759958100000000  0.6266720200000000   0.3742478300000000  0.8759958100000000  0.3733279800000000   0.4940948800000000  0.4978333900000000  0.2484988800000000   0.5059051200000000  0.9978333900000000  0.7515011200000000   0.0012321600000000  0.5047040000000000  0.7446991700000001   0.7500684000000000  0.7521547600000000  0.5054053100000000   0.2499316000000000  0.2521547600000000  0.4945946900000000   0.9987678400000000  0.0047040000000000  0.2553008300000000   0.7427668000000001  0.2450046700000000  0.0016381200000000   0.2572332000000000  0.7450046699999999  0.9983618800000000   0.8753959800000000  0.1312641500000000  0.6332500599999999   0.1365794400000000  0.8842159300000000  0.6320352400000000   0.3831316700000000  0.6268679699999999  0.6149402300000000   0.6168683300000000  0.1268679700000000  0.3850597700000000   0.8634205600000000  0.3842159300000000  0.3679647600000000   0.1246040200000000  0.6312641500000000  0.3667499400000000   0.6264861600000000  0.8641348200000000  0.1307553800000000   0.3696413800000000  0.1208448000000000  0.1164901200000000   0.1203902900000000  0.3748000800000000  0.1166796100000000   0.8796097100000000  0.8748000800000000  0.8833203900000000   0.6303586200000000  0.6208448000000000  0.8835098800000000   0.3735138400000000  0.3641348200000000  0.8692446200000000   0.3697278700000000  0.3897737900000000  0.6431256100000000   0.6052272400000001  0.6263728300000000  0.6390609700000001   0.8884961800000000  0.8895425900000000  0.6372961900000000   0.3561626800000000  0.8594093700000001  0.6277349800000001   0.1081474300000000  0.1041255000000000  0.6084985199999999   0.1393407100000000  0.6384264800000000  0.6124070900000000   0.8792092800000000  0.3552161600000000  0.6098011800000001   0.6421354699999999  0.1229977700000000  0.6046547099999999   0.3578645300000000  0.6229977700000000  0.3953452900000000   0.1207907200000000  0.8552161600000000  0.3901988200000000   0.8606592900000000  0.1384264800000000  0.3875929100000000   0.8918525700000000  0.6041255000000000  0.3915014800000000   0.6438373200000000  0.3594093700000000  0.3722650200000000   0.1115038200000000  0.3895425900000000  0.3627038100000000   0.3947727600000000  0.1263728300000000  0.3609390300000000   0.6302721300000000  0.8897737900000000  0.3568743900000000   0.1388502200000000  0.6077098800000000  0.1466525700000000   0.8961786800000000  0.3575593700000000  0.1409643300000000   0.6101763900000000  0.1121008500000000  0.1401562400000000   0.1485935900000000  0.1426208200000000  0.1419093200000000   0.3898415000000000  0.8940739400000000  0.1229131200000000   0.3615285600000000  0.3601831600000000  0.1090283300000000   0.6102432099999999  0.6456998400000000  0.1085970400000000   0.8585355800000000  0.8916913100000000  0.1048790900000000   0.1414644200000000  0.3916913100000000  0.8951209100000000   0.3897567900000000  0.1456998400000000  0.8914029600000000   0.6384714400000000  0.8601831600000001  0.8909716700000000   0.6101585000000000  0.3940739400000000  0.8770868800000000   0.8514064100000001  0.6426208200000000  0.8580906800000000   0.3898236100000000  0.6121008500000000  0.8598437600000000   0.1038213200000000  0.8575593699999999  0.8590356700000000   0.8611497800000000  0.1077098800000000  0.8533474300000000vasp-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