# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb7ccd56-cd2b-4858-a2e3-65c7f97aa18f/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 / Pnnm (58) / materials id 531820](https://mdr.nims.go.jp/datasets/007cc56d-9232-452e-8ad1-73e9e3d70641)

## 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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>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     8.3655457799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5865949599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9259069899999997 Li O Ti   8  32  14Direct   0.8891140000000000  0.6285239400000000  0.0000000000000000   0.3758495900000000  0.3702827600000000  0.5000000000000000   0.8758495900000000  0.1297172400000000  0.0000000000000000   0.1108860000000000  0.3714760600000000  0.0000000000000000   0.6108860000000000  0.1285239400000000  0.5000000000000000   0.3891140000000000  0.8714760600000000  0.5000000000000000   0.1241504100000000  0.8702827600000000  0.0000000000000000   0.6241504099999999  0.6297172400000000  0.5000000000000000   0.2397301100000000  0.5145453200000000  0.0000000000000000   0.0158949400000000  0.6243669300000000  0.7185393099999999   0.9841050600000000  0.3756330700000000  0.7185393099999999   0.2387462700000000  0.5089289699999999  0.5000000000000000   0.7620238200000000  0.2602899200000000  0.5000000000000000   0.7612537300000000  0.4910710300000000  0.5000000000000000   0.5183210000000000  0.3630450800000000  0.2424797300000000   0.4841050600000000  0.1243669300000000  0.2185393100000000   0.0158949400000000  0.6243669300000000  0.2814606900000000   0.9841050600000000  0.3756330700000000  0.2814606900000000   0.7365322599999999  0.2655153200000000  0.0000000000000000   0.7602698900000000  0.4854546800000000  0.0000000000000000   0.2620238200000000  0.2397100800000000  0.0000000000000000   0.2612537300000000  0.0089289700000000  0.0000000000000000   0.0183210000000000  0.1369549200000000  0.7424797300000000   0.9816790000000000  0.8630450800000000  0.7424797300000000   0.5183210000000000  0.3630450800000000  0.7575202700000000   0.4841050600000000  0.1243669300000000  0.7814606900000001   0.2602698900000000  0.0145453200000000  0.5000000000000000   0.2365322600000000  0.2344846800000000  0.5000000000000000   0.7397301100000000  0.9854546800000000  0.5000000000000000   0.7634677400000001  0.7655153200000000  0.5000000000000000   0.0183210000000000  0.1369549200000000  0.2575202700000000   0.5158949400000000  0.8756330700000000  0.2185393100000000   0.4816790000000000  0.6369549200000000  0.2424797300000000   0.9816790000000000  0.8630450800000000  0.2575202700000000   0.7379761800000000  0.7602899200000000  0.0000000000000000   0.7387462700000000  0.9910710300000000  0.0000000000000000   0.2634677400000000  0.7344846800000000  0.0000000000000000   0.5158949400000000  0.8756330700000000  0.7814606900000001   0.4816790000000000  0.6369549200000000  0.7575202700000000   0.2379761800000000  0.7397100800000000  0.5000000000000000   0.2622608300000000  0.6172109000000000  0.2397690700000000   0.2622608300000000  0.6172109000000000  0.7602309300000000   0.7377391700000000  0.3827891000000000  0.7602309300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.9837034700000000  0.2390163100000000  0.5000000000000000   0.7377391700000000  0.3827891000000000  0.2397690700000000   0.2377391700000000  0.1172109000000000  0.2602309300000000   0.4837034700000000  0.2609836900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2377391700000000  0.1172109000000000  0.7397690699999999   0.7622608300000000  0.8827891000000000  0.7397690699999999   0.0162965300000000  0.7609836900000000  0.5000000000000000   0.7622608300000000  0.8827891000000000  0.2602309300000000   0.5162965300000000  0.7390163100000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000