# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a3a4c3e-80c9-4d62-ae96-472c090a4b13/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 Li4TiO4 / Cmcm (63) / materials id 9172](https://mdr.nims.go.jp/datasets/d4692299-d614-47d5-aecd-69fc95fb4a0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</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     7.8848622099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3653885800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1045811299999997 Li O Ti  16  16   4Direct   0.1588734500000000  0.0000000000000000  0.0000000000000000   0.8411265500000000  0.0000000000000000  0.5000000000000000   0.8411265500000000  0.0000000000000000  0.0000000000000000   0.1588734500000000  0.0000000000000000  0.5000000000000000   0.3533910400000000  0.2307791100000000  0.2500000000000000   0.6466089600000000  0.7692208899999999  0.7500000000000000   0.6466089600000000  0.2307791100000000  0.2500000000000000   0.3533910400000000  0.7692208899999999  0.7500000000000000   0.6588734500000000  0.5000000000000000  0.0000000000000000   0.3411265500000000  0.5000000000000000  0.5000000000000000   0.3411265500000000  0.5000000000000000  0.0000000000000000   0.6588734500000000  0.5000000000000000  0.5000000000000000   0.8533910400000000  0.7307791100000001  0.2500000000000000   0.1466089600000000  0.2692208900000000  0.7500000000000000   0.1466089600000000  0.7307791100000001  0.2500000000000000   0.8533910400000000  0.2692208900000000  0.7500000000000000   0.3015026300000000  0.9689008200000000  0.2500000000000000   0.6984973700000000  0.0310991800000000  0.7500000000000000   0.5000000000000000  0.7028872700000000  0.0010147200000000   0.5000000000000000  0.2971127300000000  0.5010147200000000   0.5000000000000000  0.7028872700000000  0.4989852800000000   0.5000000000000000  0.2971127300000000  0.9989852800000000   0.6984973700000000  0.9689008200000000  0.2500000000000000   0.3015026300000000  0.0310991800000000  0.7500000000000000   0.8015026300000000  0.4689008200000000  0.2500000000000000   0.1984973700000000  0.5310991800000000  0.7500000000000000   0.0000000000000000  0.2028872700000000  0.0010147200000000   0.0000000000000000  0.7971127300000000  0.5010147200000000   0.0000000000000000  0.2028872700000000  0.4989852800000000   0.0000000000000000  0.7971127300000000  0.9989852800000000   0.1984973700000000  0.4689008200000000  0.2500000000000000   0.8015026300000000  0.5310991800000000  0.7500000000000000   0.5000000000000000  0.8411744100000000  0.2500000000000000   0.5000000000000000  0.1588255900000000  0.7500000000000000   0.0000000000000000  0.3411744100000000  0.2500000000000000   0.0000000000000000  0.6588255900000000  0.7500000000000000vasp-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     3     3 0.000 0.000 0.000