# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14bfb2a0-9eb0-42a6-a7fe-95b528495ca9/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 Li4TaN3 / Ibca (73) / materials id 30129](https://mdr.nims.go.jp/datasets/22270b27-2940-4092-a6d5-ed2cf8d84402)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Ta N Li   1.0     4.8765032300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0327016400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6475023300000000 Ta N Li   8  24  32Direct   0.2500000000000000  0.1695541500000000  0.5000000000000000   0.7500000000000000  0.3304458500000000  0.5000000000000000   0.2500000000000000  0.3304458500000000  0.0000000000000000   0.7500000000000000  0.1695541500000000  0.0000000000000000   0.7500000000000000  0.6695541500000000  0.0000000000000000   0.2500000000000000  0.8304458500000000  0.0000000000000000   0.7500000000000000  0.8304458500000000  0.5000000000000000   0.2500000000000000  0.6695541500000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.6175038200000000   0.0000000000000000  0.2500000000000000  0.3824961800000000   0.0000000000000000  0.2500000000000000  0.8824961800000000   0.5000000000000000  0.2500000000000000  0.1175038200000000   0.9319008000000000  0.5859320299999999  0.8743676800000000   0.9319008000000000  0.4140679700000000  0.6256323200000000   0.0680992000000000  0.9140679700000000  0.8743676800000000   0.0680992000000000  0.0859320300000000  0.6256323200000000   0.5680992000000000  0.9140679700000000  0.6256323200000000   0.5680992000000000  0.0859320300000000  0.8743676800000000   0.4319008000000000  0.5859320299999999  0.6256323200000000   0.4319008000000000  0.4140679700000000  0.8743676800000000   0.0000000000000000  0.7500000000000000  0.1175038200000000   0.5000000000000000  0.7500000000000000  0.8824961800000000   0.5000000000000000  0.7500000000000000  0.3824961800000000   0.0000000000000000  0.7500000000000000  0.6175038200000000   0.4319008000000000  0.0859320300000000  0.3743676800000000   0.4319008000000000  0.9140679700000000  0.1256323200000000   0.5680992000000000  0.4140679700000000  0.3743676800000000   0.5680992000000000  0.5859320299999999  0.1256323200000000   0.0680992000000000  0.4140679700000000  0.1256323200000000   0.0680992000000000  0.5859320299999999  0.3743676800000000   0.9319008000000000  0.0859320300000000  0.1256323200000000   0.9319008000000000  0.9140679700000000  0.3743676800000000   0.7762202200000000  0.1650166600000000  0.7149976600000000   0.7762202200000000  0.8349833400000000  0.7850023400000000   0.2237797800000000  0.3349833400000000  0.7149976600000000   0.2237797800000000  0.6650166600000000  0.7850023400000000   0.7237797800000000  0.3349833400000000  0.7850023400000000   0.7237797800000000  0.6650166600000000  0.7149976600000000   0.2762202200000000  0.1650166600000000  0.7850023400000000   0.2762202200000000  0.8349833400000000  0.7149976600000000   0.7500000000000000  0.4751785700000000  0.0000000000000000   0.2500000000000000  0.0248214300000000  0.0000000000000000   0.7500000000000000  0.0248214300000000  0.5000000000000000   0.2500000000000000  0.4751785700000000  0.5000000000000000   0.1572990900000000  0.5000000000000000  0.7500000000000000   0.8427009100000000  0.0000000000000000  0.7500000000000000   0.3427009100000000  0.0000000000000000  0.7500000000000000   0.6572990900000000  0.5000000000000000  0.7500000000000000   0.2762202200000000  0.6650166600000000  0.2149976600000000   0.2762202200000000  0.3349833400000000  0.2850023400000000   0.7237797800000000  0.8349833400000000  0.2149976600000000   0.7237797800000000  0.1650166600000000  0.2850023400000000   0.2237797800000000  0.8349833400000000  0.2850023400000000   0.2237797800000000  0.1650166600000000  0.2149976600000000   0.7762202200000000  0.6650166600000000  0.2850023400000000   0.7762202200000000  0.3349833400000000  0.2149976600000000   0.2500000000000000  0.9751785700000000  0.5000000000000000   0.7500000000000000  0.5248214300000000  0.5000000000000000   0.2500000000000000  0.5248214300000000  0.0000000000000000   0.7500000000000000  0.9751785700000000  0.0000000000000000   0.6572990900000000  0.0000000000000000  0.2500000000000000   0.3427009100000000  0.5000000000000000  0.2500000000000000   0.8427009100000000  0.5000000000000000  0.2500000000000000   0.1572990900000000  0.0000000000000000  0.2500000000000000vasp-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     1     2 0.000 0.000 0.000