# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0525994-cde5-46d3-bb00-4699a8abead7/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 Li10Ti11Nb6O42 / P3 (143) / materials id 767498](https://mdr.nims.go.jp/datasets/3787d9f3-823c-48fe-9c28-f7a693461a3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  11</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  42</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 Nb O   1.0     5.1239632899999998    0.0000000000000000    0.0000000000000000    -2.5619816399999999    4.4374823900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   32.5744906500000013 Li Ti Nb O  10  11   6  42Direct   0.6666666700000000  0.3333333300000000  0.1895259500000000   0.0000000000000000  0.0000000000000000  0.0566768400000000   0.0000000000000000  0.0000000000000000  0.5571703700000000   0.0000000000000000  0.0000000000000000  0.7398234699999999   0.0000000000000000  0.0000000000000000  0.9462019000000000   0.6666666700000000  0.3333333300000000  0.8782803800000000   0.6666666700000000  0.3333333300000000  0.6939757600000001   0.3333333300000000  0.6666666700000000  0.8043997400000000   0.3333333300000000  0.6666666700000000  0.6262516900000000   0.3333333300000000  0.6666666700000000  0.1241038000000000   0.6666666700000000  0.3333333300000000  0.9898035500000000   0.6666666700000000  0.3333333300000000  0.0802702400000000   0.6666666700000000  0.3333333300000000  0.4916693200000000   0.6666666700000000  0.3333333300000000  0.5821315100000000   0.6666666700000000  0.3333333300000000  0.2776397600000000   0.6666666700000000  0.3333333300000000  0.3692314800000000   0.3333333300000000  0.6666666700000000  0.7156621500000000   0.3333333300000000  0.6666666700000000  0.5117616800000000   0.3333333300000000  0.6666666700000000  0.4259839200000000   0.3333333300000000  0.6666666700000000  0.0101726800000000   0.3333333300000000  0.6666666700000000  0.9205405600000000   0.0000000000000000  0.0000000000000000  0.6471861700000000   0.0000000000000000  0.0000000000000000  0.1460353500000000   0.0000000000000000  0.0000000000000000  0.8555206800000000   0.0000000000000000  0.0000000000000000  0.3516179400000000   0.6666666700000000  0.3333333300000000  0.7844976700000000   0.3333333300000000  0.6666666700000000  0.2173208100000000   0.3265970100000000  0.0378764300000000  0.1057689800000000   0.3890388400000000  0.0105232400000000  0.2486354000000000   0.3391415200000000  0.0389569500000000  0.8217899200000001   0.3912624300000000  0.0226990700000000  0.5352853100000000   0.3275367600000000  0.2917991600000000  0.6073981700000000   0.6188959300000000  0.9954771900000000  0.7496553500000001   0.3588678700000000  0.2801021900000000  0.3252444800000000   0.6325881400000000  0.0227769900000000  0.0336085700000000   0.7082008399999999  0.0357376100000000  0.6073981700000000   0.7198978100000000  0.0787656800000000  0.3252444800000000   0.3901888600000000  0.3674118600000000  0.0336085700000000   0.6314366700000000  0.6087375700000000  0.5352853100000000   0.9610430500000000  0.3001845800000000  0.8217899200000001   0.9621235700000000  0.2887205900000000  0.1057689800000000   0.0061232100000000  0.3368709800000000  0.3924654600000000   0.9773009300000000  0.3685633300000000  0.5352853100000000   0.6998154200000000  0.6608584800000000  0.8217899200000001   0.9894767600000000  0.3785155800000000  0.2486354000000000   0.0467305000000000  0.3393996800000000  0.6796918000000001   0.7112794099999999  0.6734029900000000  0.1057689800000000   0.0221274400000000  0.3914732400000000  0.9646466100000000   0.9772230100000000  0.6098111399999999  0.0336085700000000   0.2909443900000000  0.3280565600000000  0.8931753600000000   0.9212343199999999  0.6411321300000000  0.3252444800000000   0.0045228100000000  0.6234187400000000  0.7496553500000001   0.3018825600000000  0.3450848400000000  0.1766471800000000   0.0225431700000000  0.6032640700000000  0.4648656700000000   0.9642623900000000  0.6724632400000000  0.6073981700000000   0.0371121700000000  0.7090556100000001  0.8931753600000000   0.3765812600000000  0.3811040700000000  0.7496553500000001   0.0432022800000000  0.6981174400000000  0.1766471800000000   0.3967359300000000  0.4192791200000000  0.4648656700000000   0.6085267599999999  0.6306542200000000  0.9646466100000000   0.2926691800000000  0.9532695000000000  0.6796918000000001   0.6214844200000000  0.6109611600000000  0.2486354000000000   0.3307477700000000  0.9938767900000000  0.3924654600000000   0.3693457800000000  0.9778725600000000  0.9646466100000000   0.6606003200000000  0.7073308200000000  0.6796918000000001   0.6631290200000000  0.6692522300000000  0.3924654600000000   0.5807208800000000  0.9774568300000001  0.4648656700000000   0.6549151600000001  0.9567977200000000  0.1766471800000000   0.6719434399999999  0.9628878300000000  0.8931753600000000vasp-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     4     1 0.000 0.000 0.000