# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d7fa80b-6b01-4c35-8103-cca0c946e7de/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 Sr2Li3NbN4 / Pnnm (58) / materials id 541568](https://mdr.nims.go.jp/datasets/b355dd32-a245-4cd8-9c9b-b654497a1544)

## 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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 N Sr Nb   1.0     8.6552939200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9141918100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9660071700000001 Li N Sr Nb  12  16   8   4Direct   0.0191072600000000  0.3649611800000000  0.2391057300000000   0.9808927400000000  0.6350388200000000  0.2391057300000000   0.5191072600000000  0.1350388200000000  0.2608942700000000   0.4808927400000000  0.8649611800000000  0.2608942700000000   0.9808927400000000  0.6350388200000000  0.7608942700000000   0.0191072600000000  0.3649611800000000  0.7608942700000000   0.4808927400000000  0.8649611800000000  0.7391057300000000   0.5191072600000000  0.1350388200000000  0.7391057300000000   0.2045337500000000  0.4210672600000000  0.0000000000000000   0.7954662500000000  0.5789327399999999  0.0000000000000000   0.7045337500000000  0.0789327400000000  0.5000000000000000   0.2954662500000000  0.9210672600000001  0.5000000000000000   0.3020194400000000  0.0176677000000000  0.2363908300000000   0.6979805600000000  0.9823323000000000  0.2363908300000000   0.8020194400000000  0.4823323000000000  0.2636091700000000   0.1979805600000000  0.5176677000000001  0.2636091700000000   0.6979805600000000  0.9823323000000000  0.7636091700000001   0.3020194400000000  0.0176677000000000  0.7636091700000001   0.1979805600000000  0.5176677000000001  0.7363908299999999   0.8020194400000000  0.4823323000000000  0.7363908299999999   0.0715664300000000  0.2206848400000000  0.0000000000000000   0.9284335700000000  0.7793151600000000  0.0000000000000000   0.5715664300000001  0.2793151600000000  0.5000000000000000   0.4284335700000000  0.7206848400000000  0.5000000000000000   0.4549356300000000  0.2839214800000000  0.0000000000000000   0.5450643700000000  0.7160785199999999  0.0000000000000000   0.9549356300000000  0.2160785200000000  0.5000000000000000   0.0450643700000000  0.7839214800000001  0.5000000000000000   0.2407012900000000  0.7521897900000000  0.0000000000000000   0.7592987099999999  0.2478102100000000  0.0000000000000000   0.7407012900000001  0.7478102099999999  0.5000000000000000   0.2592987100000000  0.2521897900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2598831800000000   0.5000000000000000  0.5000000000000000  0.2401168200000000   0.0000000000000000  0.0000000000000000  0.7401168200000000   0.5000000000000000  0.5000000000000000  0.7598831800000000   0.2858373700000000  0.1367992400000000  0.0000000000000000   0.7141626300000000  0.8632007600000000  0.0000000000000000   0.7858373700000000  0.3632007600000000  0.5000000000000000   0.2141626300000000  0.6367992400000000  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