# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f875719-bab5-4784-a3b9-d259a0f4c49f/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 Li2Ti6Zn3O16 / P2_1 (4) / materials id 759849](https://mdr.nims.go.jp/datasets/ac70df8a-ba5c-4003-a394-5b0991a61ecd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 Zn O   1.0     8.3455147800000002    0.0000000000000000   -0.0081999500000000     0.0000000000000000    8.3508589400000002    0.0000000000000000    -0.0553052400000000    0.0000000000000000    8.3553863499999999 Li Ti Zn O   4  12   6  32Direct   0.8734279700000001  0.3762913600000000  0.8737385799999999   0.1265720300000000  0.8762913600000000  0.1262614200000000   0.0083939500000000  0.4962995900000000  0.2523798400000000   0.9916060500000000  0.9962995900000000  0.7476201600000000   0.6241347600000000  0.1339112600000000  0.8641021000000000   0.3611909300000000  0.8864629800000000  0.8670489299999999   0.1151887800000000  0.6277844500000000  0.8867992900000000   0.8848112200000000  0.1277844500000000  0.1132007100000000   0.6388090700000000  0.3864629800000000  0.1329510700000000   0.3758652400000000  0.6339112600000000  0.1358979000000000   0.8719184600000001  0.8609959899999999  0.3666312100000000   0.1338231600000000  0.1183327500000000  0.3857481400000000   0.3825180800000000  0.3744467400000000  0.3871925300000000   0.6174819200000000  0.8744467400000000  0.6128074700000000   0.8661768400000001  0.6183327500000000  0.6142518600000000   0.1280815400000000  0.3609959900000000  0.6333687900000000   0.4984970600000000  0.5061176800000000  0.7573195200000000   0.7475746100000000  0.7532182500000000  0.9931025500000000   0.2524253900000000  0.2532182500000000  0.0068974500000000   0.5015029400000000  0.0061176800000000  0.2426804800000000   0.7577351200000000  0.2435715100000000  0.4973540600000000   0.2422648800000000  0.7435715100000000  0.5026459400000001   0.1291951100000000  0.3897108700000000  0.8605319900000000   0.8912777600000000  0.6263582100000000  0.8601766399999999   0.6103625600000000  0.8907740400000000  0.8604532000000000   0.1413968800000000  0.8596031800000000  0.8734291199999999   0.3907292600000000  0.1076555200000000  0.8884465100000000   0.3606320300000000  0.6397799600000000  0.8884671200000001   0.6220399100000000  0.3586092000000000  0.8906199100000000   0.8572161000000000  0.1252415100000000  0.8934811100000000   0.1427839000000000  0.6252415099999999  0.1065188900000000   0.3779600900000000  0.8586092000000000  0.1093800900000000   0.6393679700000000  0.1397799600000000  0.1115328800000000   0.6092707399999999  0.6076555200000000  0.1115534900000000   0.8586031199999999  0.3596031800000000  0.1265708800000000   0.3896374400000000  0.3907740400000000  0.1395468000000000   0.1087222400000000  0.1263582100000000  0.1398233600000000   0.8708048900000001  0.8897108700000000  0.1394680100000000   0.3626688700000000  0.6080037200000000  0.3570950600000000   0.6078266999999999  0.3604839700000000  0.3603884200000000   0.8908395400000000  0.1108494000000000  0.3596384800000000   0.3560882200000000  0.1412826300000000  0.3619144400000000   0.1099744700000000  0.8904128300000000  0.3764446800000000   0.1413198400000000  0.3578084600000000  0.3936869200000000   0.6394533200000000  0.8890151200000000  0.3904551100000000   0.8865069200000000  0.6422436300000001  0.3895846900000000   0.1134930800000000  0.1422436300000000  0.6104153100000000   0.3605466800000000  0.3890151200000000  0.6095448900000000   0.8586801600000000  0.8578084600000000  0.6063130800000001   0.8900255300000000  0.3904128300000000  0.6235553200000000   0.6439117800000000  0.6412826300000001  0.6380855599999999   0.1091604600000000  0.6108494000000000  0.6403615200000000   0.3921733000000000  0.8604839700000000  0.6396115800000000   0.6373311300000000  0.1080037200000000  0.6429049400000000vasp-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     2 0.000 0.000 0.000