# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0260a6c-b29f-4624-905d-625c80ae02ac/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 Sr2Li3TaN4 / Pnnm (58) / materials id 541569](https://mdr.nims.go.jp/datasets/45f6954d-a02c-4c8d-accf-46bdcd0da513)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_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 N Sr Ta   1.0     8.6458258400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9183915700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9515018499999996 Li N Sr Ta  12  16   8   4Direct   0.0198353700000000  0.3652371100000000  0.2385731500000000   0.9801646300000000  0.6347628900000000  0.2385731500000000   0.5198353700000000  0.1347628900000000  0.2614268500000000   0.4801646300000000  0.8652371100000000  0.2614268500000000   0.9801646300000000  0.6347628900000000  0.7614268500000000   0.0198353700000000  0.3652371100000000  0.7614268500000000   0.4801646300000000  0.8652371100000000  0.7385731500000000   0.5198353700000000  0.1347628900000000  0.7385731500000000   0.2050005700000000  0.4221850600000000  0.0000000000000000   0.7949994300000001  0.5778149400000000  0.0000000000000000   0.7050005699999999  0.0778149400000000  0.5000000000000000   0.2949994300000000  0.9221850600000000  0.5000000000000000   0.3020892600000000  0.0184336100000000  0.2354062700000000   0.6979107400000000  0.9815663900000000  0.2354062700000000   0.8020892600000000  0.4815663900000000  0.2645937300000000   0.1979107400000000  0.5184336100000000  0.2645937300000000   0.6979107400000000  0.9815663900000000  0.7645937300000000   0.3020892600000000  0.0184336100000000  0.7645937300000000   0.1979107400000000  0.5184336100000000  0.7354062699999999   0.8020892600000000  0.4815663900000000  0.7354062699999999   0.0734136100000000  0.2210183800000000  0.0000000000000000   0.9265863900000000  0.7789816200000000  0.0000000000000000   0.5734136100000000  0.2789816200000000  0.5000000000000000   0.4265863900000000  0.7210183800000001  0.5000000000000000   0.4539246100000000  0.2837438500000000  0.0000000000000000   0.5460753899999999  0.7162561500000000  0.0000000000000000   0.9539246100000000  0.2162561500000000  0.5000000000000000   0.0460753900000000  0.7837438500000000  0.5000000000000000   0.2405667300000000  0.7526682300000000  0.0000000000000000   0.7594332699999999  0.2473317700000000  0.0000000000000000   0.7405667300000001  0.7473317700000000  0.5000000000000000   0.2594332700000000  0.2526682300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2603769900000000   0.5000000000000000  0.5000000000000000  0.2396230100000000   0.0000000000000000  0.0000000000000000  0.7396230100000001   0.5000000000000000  0.5000000000000000  0.7603769900000000   0.2858508500000000  0.1371655000000000  0.0000000000000000   0.7141491500000000  0.8628344999999999  0.0000000000000000   0.7858508500000000  0.3628345000000000  0.5000000000000000   0.2141491500000000  0.6371655000000001  0.5000000000000000vasp-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