# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6be6dbf9-8255-478e-aaf3-d4e929552dd6/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 BaCa2(PN2)6 / Pa-3 (205) / materials id 6404](https://mdr.nims.go.jp/datasets/79f6a070-765e-4e28-9466-344a8ce60593)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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/POSCAR-unitcell N P Ca Ba   1.0     9.9140676699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9140676699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9140676699999997 N P Ca Ba  48  24   8   4Direct   0.7155234500000001  0.5097524600000001  0.4118006400000000   0.2155234500000000  0.9902475400000000  0.5881993599999999   0.2844765500000000  0.0097524600000000  0.0881993600000000   0.9902475400000000  0.5881993599999999  0.2155234500000000   0.0881993600000000  0.2844765500000000  0.0097524600000000   0.5881993599999999  0.2155234500000000  0.9902475400000000   0.5097524600000001  0.4118006400000000  0.7155234500000001   0.4118006400000000  0.7155234500000001  0.5097524600000001   0.0097524600000000  0.0881993600000000  0.2844765500000000   0.4902475400000000  0.9118006400000001  0.7844765499999999   0.9118006400000001  0.7844765499999999  0.4902475400000000   0.7844765499999999  0.4902475400000000  0.9118006400000001   0.2844765500000000  0.4902475400000000  0.5881993599999999   0.7844765499999999  0.0097524600000000  0.4118006400000000   0.7155234500000001  0.9902475400000000  0.9118006400000001   0.0097524600000000  0.4118006400000000  0.7844765499999999   0.9118006400000001  0.7155234500000001  0.9902475400000000   0.4118006400000000  0.7844765499999999  0.0097524600000000   0.4902475400000000  0.5881993599999999  0.2844765500000000   0.5881993599999999  0.2844765500000000  0.4902475400000000   0.1624483400000000  0.7280489200000000  0.6229900900000001   0.9902475400000000  0.9118006400000001  0.7155234500000001   0.0881993600000000  0.2155234500000000  0.5097524600000001   0.2155234500000000  0.5097524600000001  0.0881993600000000   0.8375516600000000  0.2719510800000000  0.3770099100000000   0.3375516600000000  0.2280489200000000  0.6229900900000001   0.1624483400000000  0.7719510800000000  0.1229900900000000   0.2280489200000000  0.6229900900000001  0.3375516600000000   0.1229900900000000  0.1624483400000000  0.7719510800000000   0.6229900900000001  0.3375516600000000  0.2280489200000000   0.2719510800000000  0.3770099100000000  0.8375516600000000   0.3770099100000000  0.8375516600000000  0.2719510800000000   0.7719510800000000  0.1229900900000000  0.1624483400000000   0.7280489200000000  0.8770099099999999  0.6624483400000001   0.8770099099999999  0.6624483400000001  0.7280489200000000   0.6624483400000001  0.7280489200000000  0.8770099099999999   0.3375516600000000  0.2719510800000000  0.1229900900000000   0.1229900900000000  0.3375516600000000  0.2719510800000000   0.2719510800000000  0.1229900900000000  0.3375516600000000   0.2280489200000000  0.8770099099999999  0.8375516600000000   0.6229900900000001  0.1624483400000000  0.7280489200000000   0.7280489200000000  0.6229900900000001  0.1624483400000000   0.3770099100000000  0.6624483400000001  0.7719510800000000   0.8770099099999999  0.8375516600000000  0.2280489200000000   0.7719510800000000  0.3770099100000000  0.6624483400000001   0.8375516600000000  0.2280489200000000  0.8770099099999999   0.6624483400000001  0.7719510800000000  0.3770099100000000   0.5097524600000001  0.0881993600000000  0.2155234500000000   0.6911965900000000  0.3487197900000000  0.3790021000000000   0.1911965900000000  0.1512802100000000  0.6209979000000000   0.3088034100000000  0.8487197900000000  0.1209979000000000   0.1512802100000000  0.6209979000000000  0.1911965900000000   0.1209979000000000  0.3088034100000000  0.8487197900000000   0.6209979000000000  0.1911965900000000  0.1512802100000000   0.3487197900000000  0.3790021000000000  0.6911965900000000   0.3790021000000000  0.6911965900000000  0.3487197900000000   0.8487197900000000  0.1209979000000000  0.3088034100000000   0.6512802100000000  0.8790021000000000  0.8088034100000000   0.8790021000000000  0.8088034100000000  0.6512802100000000   0.8088034100000000  0.6512802100000000  0.8790021000000000   0.3088034100000000  0.6512802100000000  0.6209979000000000   0.8088034100000000  0.8487197900000000  0.3790021000000000   0.6911965900000000  0.1512802100000000  0.8790021000000000   0.8487197900000000  0.3790021000000000  0.8088034100000000   0.8790021000000000  0.6911965900000000  0.1512802100000000   0.3790021000000000  0.8088034100000000  0.8487197900000000   0.6512802100000000  0.6209979000000000  0.3088034100000000   0.6209979000000000  0.3088034100000000  0.6512802100000000   0.1512802100000000  0.8790021000000000  0.6911965900000000   0.3487197900000000  0.1209979000000000  0.1911965900000000   0.1209979000000000  0.1911965900000000  0.3487197900000000   0.1911965900000000  0.3487197900000000  0.1209979000000000   0.3753411300000000  0.1246588700000000  0.8753411300000000   0.1246588700000000  0.8753411300000000  0.3753411300000000   0.8753411300000000  0.3753411300000000  0.1246588700000000   0.6246588700000000  0.6246588700000000  0.6246588700000000   0.6246588700000000  0.8753411300000000  0.1246588700000000   0.8753411300000000  0.1246588700000000  0.6246588700000000   0.1246588700000000  0.6246588700000000  0.8753411300000000   0.3753411300000000  0.3753411300000000  0.3753411300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000