# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0892f0f-0940-497e-8b01-28d4bda23574/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 Li2MgTi3O8 / P2_13 (198) / materials id 774752](https://mdr.nims.go.jp/datasets/f872a5c1-7dc8-4d93-b250-7c8c0bf968cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</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     8.3521538000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3521538000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3521538000000000 Li Mg Ti O   8   4  12  32Direct   0.5024562200000000  0.9975437800000000  0.0024562200000000   0.6240310200000000  0.3759689800000000  0.8759689800000000   0.8759689800000000  0.6240310200000000  0.3759689800000000   0.9975437800000000  0.0024562200000000  0.5024562200000000   0.0024562200000000  0.5024562200000000  0.9975437800000000   0.1240310200000000  0.1240310200000000  0.1240310200000000   0.3759689800000000  0.8759689800000000  0.6240310200000000   0.4975437800000000  0.4975437800000000  0.4975437800000000   0.7475656300000000  0.2475656300000000  0.2524343700000000   0.7524343700000000  0.7524343700000000  0.7524343700000000   0.2475656300000000  0.2524343700000000  0.7475656300000000   0.2524343700000000  0.7475656300000000  0.2475656300000000   0.6201371099999999  0.1267567800000000  0.6339809599999999   0.6267567800000000  0.8660190400000000  0.3798628900000000   0.6339809599999999  0.6201371099999999  0.1267567800000000   0.8660190400000000  0.3798628900000000  0.6267567800000000   0.8732432200000000  0.1339809600000000  0.8798628900000000   0.8798628900000000  0.8732432200000000  0.1339809600000000   0.1201371100000000  0.3732432200000000  0.3660190400000000   0.1267567800000000  0.6339809599999999  0.6201371099999999   0.1339809600000000  0.8798628900000000  0.8732432200000000   0.3660190400000000  0.1201371100000000  0.3732432200000000   0.3732432200000000  0.3660190400000000  0.1201371100000000   0.3798628900000000  0.6267567800000000  0.8660190400000000   0.6071280900000000  0.6271009700000000  0.8896127900000000   0.6118977600000000  0.1118977600000000  0.3881022400000000   0.6103872100000001  0.3928719100000000  0.1271009700000000   0.6223783800000000  0.6436362099999999  0.3587576500000000   0.6271009700000000  0.8896127900000000  0.6071280900000000   0.6412423500000000  0.1223783800000000  0.8563637900000001   0.6382859100000000  0.8617140900000000  0.1382859100000000   0.6436362099999999  0.3587576500000000  0.6223783800000000   0.8563637900000001  0.6412423500000000  0.1223783800000000   0.8617140900000000  0.1382859100000000  0.6382859100000000   0.8587576500000000  0.8776216200000000  0.3563637900000000   0.8728990300000000  0.1103872100000000  0.1071280900000000   0.8776216200000000  0.3563637900000000  0.8587576500000000   0.8896127900000000  0.6071280900000000  0.6271009700000000   0.8881022400000000  0.8881022400000000  0.8881022400000000   0.8928719100000000  0.3728990300000000  0.3896127900000000   0.1071280900000000  0.8728990300000000  0.1103872100000000   0.1118977600000000  0.3881022400000000  0.6118977600000000   0.1103872100000000  0.1071280900000000  0.8728990300000000   0.1223783800000000  0.8563637900000001  0.6412423500000000   0.1271009700000000  0.6103872100000001  0.3928719100000000   0.1412423500000000  0.3776216200000000  0.1436362100000000   0.1382859100000000  0.6382859100000000  0.8617140900000000   0.1436362100000000  0.1412423500000000  0.3776216200000000   0.3563637900000000  0.8587576500000000  0.8776216200000000   0.3617140900000000  0.3617140900000000  0.3617140900000000   0.3587576500000000  0.6223783800000000  0.6436362099999999   0.3728990300000000  0.3896127900000000  0.8928719100000000   0.3776216200000000  0.1436362100000000  0.1412423500000000   0.3896127900000000  0.8928719100000000  0.3728990300000000   0.3881022400000000  0.6118977600000000  0.1118977600000000   0.3928719100000000  0.1271009700000000  0.6103872100000001vasp-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