# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fd28ae7-45d1-4009-893a-8a3444e73f38/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 Li2TiO3 / C2/c (15) / materials id 2931](https://mdr.nims.go.jp/datasets/84cbc4af-7ed1-4a34-8fea-a8d0f35bedbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Ti   1.0     5.0339511899999998    0.0000000000000000    0.0024010000000000     0.0000000000000000    8.7361765699999996    0.0000000000000000    -1.7154035800000000    0.0000000000000000    9.5116129600000008 Li O Ti  16  24   8Direct   0.7603436299999999  0.0797539200000000  0.0003827700000000   0.2396563700000000  0.0797539200000000  0.4996172300000000   0.7396563700000001  0.4202460800000000  0.9996172300000000   0.2603436300000000  0.4202460800000000  0.5003827700000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.0840799400000000  0.7500000000000000   0.5000000000000000  0.4159200600000000  0.2500000000000000   0.2603436300000000  0.5797539199999999  0.0003827700000000   0.7396563700000001  0.5797539199999999  0.4996172300000000   0.2396563700000000  0.9202460800000000  0.9996172300000000   0.7603436299999999  0.9202460800000000  0.5003827700000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5840799400000001  0.7500000000000000   0.0000000000000000  0.9159200600000000  0.2500000000000000   0.8618421500000000  0.0934307100000000  0.3663171400000000   0.8606557900000000  0.2621453100000000  0.8642219400000000   0.1381578500000000  0.0934307100000000  0.1336828600000000   0.6381578500000000  0.4065692900000000  0.6336828600000000   0.3932139500000000  0.0840693700000000  0.8641610300000000   0.1393442100000000  0.2621453100000000  0.6357780600000000   0.6393442100000000  0.2378546900000000  0.1357780600000000   0.3606557900000000  0.2378546900000000  0.3642219400000000   0.8932139500000000  0.4159306300000000  0.3641610300000000   0.6067860500000000  0.0840693700000000  0.6358389700000000   0.1067860500000000  0.4159306300000000  0.1358389700000000   0.3618421500000000  0.4065692900000000  0.8663171400000000   0.3618421500000000  0.5934307100000000  0.3663171400000000   0.3606557900000000  0.7621453100000000  0.8642219400000000   0.6381578500000000  0.5934307100000000  0.1336828600000000   0.1381578500000000  0.9065692900000000  0.6336828600000000   0.8932139500000000  0.5840693699999999  0.8641610300000000   0.6393442100000000  0.7621453100000000  0.6357780600000000   0.1393442100000000  0.7378546900000000  0.1357780600000000   0.8606557900000000  0.7378546900000000  0.3642219400000000   0.3932139500000000  0.9159306300000000  0.3641610300000000   0.1067860500000000  0.5840693699999999  0.6358389700000000   0.6067860500000000  0.9159306300000000  0.1358389700000000   0.8618421500000000  0.9065692900000000  0.8663171400000000   0.0000000000000000  0.4171079000000000  0.7500000000000000   0.0000000000000000  0.2506055100000000  0.2500000000000000   0.5000000000000000  0.2493944900000000  0.7500000000000000   0.5000000000000000  0.0828921000000000  0.2500000000000000   0.5000000000000000  0.9171079000000000  0.7500000000000000   0.5000000000000000  0.7506055100000000  0.2500000000000000   0.0000000000000000  0.7493944900000000  0.7500000000000000   0.0000000000000000  0.5828921000000000  0.2500000000000000vasp-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     4     2     2 0.000 0.000 0.000