# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdfdf55c-12a6-4263-8f74-0ab3f701bc47/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 LaReN3 / P2_1/c (14) / materials id 989614](https://mdr.nims.go.jp/datasets/14b94679-c760-4703-8ae7-f87df4f5b64d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 La Re N   1.0     6.9947622999999997    0.0000000000000000    0.0065144900000000     0.0000000000000000    5.3171787600000000    0.0000000000000000    -5.7124527199999999    0.0000000000000000    9.5669579400000000 La Re N   4   4  12Direct   0.7762809300000000  0.7905713700000000  0.6640722200000000   0.2237190700000000  0.2094286300000000  0.3359277800000000   0.7762809300000000  0.7094286300000000  0.1640722200000000   0.2237190700000000  0.2905713700000000  0.8359277800000000   0.0943411600000000  0.7798490800000000  0.5066761300000000   0.0943411600000000  0.7201509200000000  0.0066761300000000   0.9056588400000000  0.2798490800000000  0.9933238700000000   0.9056588400000000  0.2201509200000000  0.4933238700000000   0.6384802000000001  0.1929172700000000  0.4701352100000000   0.0348878800000000  0.9792013000000001  0.1192200700000000   0.3615198000000000  0.6929172699999999  0.0298647900000000   0.0914059300000000  0.9962722300000000  0.6527569200000001   0.6384802000000001  0.3070827300000000  0.9701352100000000   0.9085940700000000  0.0037277700000000  0.3472430800000000   0.9085940700000000  0.4962722300000000  0.8472430800000000   0.9651121200000000  0.0207987000000000  0.8807799300000000   0.0914059300000000  0.5037277700000000  0.1527569200000000   0.3615198000000000  0.8070827300000000  0.5298647900000000   0.0348878800000000  0.5207986999999998  0.6192200700000000   0.9651121200000000  0.4792013000000000  0.3807799300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     4     2 0.000 0.000 0.000