# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3febbf64-c9d9-4f64-b7ea-3322704f094a/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 Li4Ti7O16 / Cm (8) / materials id 762351](https://mdr.nims.go.jp/datasets/eb7c2732-210f-47bd-9202-f4acd6084348)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  28</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 Ti O   1.0     9.9173206900000004    0.0000000000000000    0.0307836300000000     0.0000000000000000    5.8659444599999997    0.0000000000000000     0.0243032900000000    0.0000000000000000    9.5938451400000009 Li Ti O   8  14  32Direct   0.9075354300000000  0.0000000000000000  0.9758220100000000   0.8861896000000000  0.0000000000000000  0.6474758100000000   0.6575759100000000  0.2471333600000000  0.5376874100000000   0.6575759100000000  0.7528666400000000  0.5376874100000000   0.4075354300000000  0.5000000000000000  0.9758220100000000   0.3861896000000000  0.5000000000000000  0.6474758100000000   0.1575759100000000  0.7471333600000001  0.5376874100000000   0.1575759100000000  0.2528666400000000  0.5376874100000000   0.8724218200000000  0.7574917200000000  0.3670412800000000   0.6383505600000000  0.2559275400000000  0.8561776300000000   0.6383505600000000  0.7440724599999999  0.8561776300000000   0.6392840300000000  0.5000000000000000  0.1427806200000000   0.6030574799999999  0.0000000000000000  0.1338833100000000   0.3888651500000000  0.0000000000000000  0.6420303500000000   0.3724218200000000  0.7425082800000000  0.3670412800000000   0.3724218200000000  0.2574917200000000  0.3670412800000000   0.1383505600000000  0.7559275400000001  0.8561776300000000   0.1383505600000000  0.2440724600000000  0.8561776300000000   0.1392840300000000  0.0000000000000000  0.1427806200000000   0.1030574800000000  0.5000000000000000  0.1338833100000000   0.8888651500000000  0.5000000000000000  0.6420303500000000   0.8724218200000000  0.2425082800000000  0.3670412800000000   0.9720393300000000  0.7364823700000001  0.5333443300000000   0.9754127900000000  0.0000000000000000  0.2818350800000000   0.7622577000000000  0.7315673600000000  0.7134289600000000   0.7694519900000000  0.0000000000000000  0.4512071800000000   0.7207456400000001  0.0000000000000000  0.9596437200000000   0.7294494400000000  0.5000000000000000  0.9638868200000000   0.7222434200000001  0.2440855600000000  0.2207717700000000   0.7222434200000001  0.7559144400000000  0.2207717700000000   0.5275538100000000  0.0000000000000000  0.7787672400000000   0.5239082500000001  0.5000000000000000  0.8003034300000000   0.5277287700000000  0.2574123300000000  0.0438342300000000   0.5277287700000000  0.7425876700000000  0.0438342300000000   0.4720393300000000  0.7635176299999999  0.5333443300000000   0.4668478600000000  0.0000000000000000  0.2761258700000000   0.2622577000000000  0.7684326400000000  0.7134289600000000   0.2685225600000000  0.0000000000000000  0.4605381100000000   0.4720393300000000  0.2364823700000000  0.5333443300000000   0.4754127900000000  0.5000000000000000  0.2818350800000000   0.2622577000000000  0.2315673600000000  0.7134289600000000   0.2694519900000000  0.5000000000000000  0.4512071800000000   0.2207456400000000  0.5000000000000000  0.9596437200000000   0.2294494400000000  0.0000000000000000  0.9638868200000000   0.2222434200000000  0.7440855600000000  0.2207717700000000   0.2222434200000000  0.2559144400000000  0.2207717700000000   0.0275538100000000  0.5000000000000000  0.7787672400000000   0.0239082500000000  0.0000000000000000  0.8003034300000000   0.0277287700000000  0.7574123300000000  0.0438342300000000   0.0277287700000000  0.2425876700000000  0.0438342300000000   0.9720393300000000  0.2635176300000000  0.5333443300000000   0.9668478600000000  0.5000000000000000  0.2761258700000000   0.7622577000000000  0.2684326400000000  0.7134289600000000   0.7685225600000000  0.5000000000000000  0.4605381100000000vasp-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     3     2 0.000 0.000 0.000