# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a1680a5-2602-4e3c-aaad-2b5548d633ac/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 Li4Zr3O8 / P2/c (13) / materials id 765573](https://mdr.nims.go.jp/datasets/e1a084e1-188c-4a9b-aafa-6d85d91b7a28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Zr O   1.0     5.3352550900000004    0.0000000000000000   -0.0889699200000000     0.0000000000000000    6.1345692100000004    0.0000000000000000    -1.8482281100000000    0.0000000000000000    9.8291867100000001 Li Zr O   8   6  16Direct   0.2634613700000000  0.6291546500000000  0.4980544300000000   0.7365386300000001  0.3708453500000000  0.5019455700000000   0.7365386300000001  0.6291546500000000  0.0019455700000000   0.2634613700000000  0.3708453500000000  0.9980544300000000   0.5000000000000000  0.1640320600000000  0.2500000000000000   0.0000000000000000  0.8845958600000000  0.2500000000000000   0.0000000000000000  0.1154041400000000  0.7500000000000000   0.5000000000000000  0.8359679400000000  0.7500000000000000   0.2681672700000000  0.1385387800000000  0.5242981000000000   0.0000000000000000  0.4004975600000000  0.2500000000000000   0.7318327300000000  0.8614612200000000  0.4757019000000000   0.0000000000000000  0.5995024400000000  0.7500000000000000   0.7318327300000000  0.1385387800000000  0.9757019000000000   0.2681672700000000  0.8614612200000000  0.0242981000000000   0.1054133700000000  0.6277536600000000  0.1264443300000000   0.8945866300000000  0.6277536600000000  0.3735556700000000   0.8854466000000000  0.1299527700000000  0.3783160600000000   0.1145534000000000  0.8700472299999999  0.6216839400000000   0.6335213800000000  0.0993119900000000  0.6128962000000000   0.3470885900000000  0.3599922300000000  0.3846592600000000   0.1145534000000000  0.1299527700000000  0.1216839400000000   0.3664786200000000  0.9006880100000000  0.3871038000000000   0.6529114100000000  0.3599922300000000  0.1153407400000000   0.3470885900000000  0.6400077700000000  0.8846592600000001   0.6529114100000000  0.6400077700000000  0.6153407399999999   0.8854466000000000  0.8700472299999999  0.8783160600000000   0.1054133700000000  0.3722463400000000  0.6264443300000000   0.3664786200000000  0.0993119900000000  0.8871038000000000   0.8945866300000000  0.3722463400000000  0.8735556700000000   0.6335213800000000  0.9006880100000000  0.1128962000000000vasp-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     3     2 0.000 0.000 0.000