# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce18dd9b-51b6-4383-9721-f04fd891cd8a/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 Ba(PN2)2 / Pa-3 (205) / materials id 2983](https://mdr.nims.go.jp/datasets/2cb20713-c623-45d8-beaa-09d50d89b517)

## 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>  12</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 Ba   1.0    10.2411979800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2411979800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2411979800000008 N P Ba  48  24  12Direct   0.7204035799999999  0.4906525600000000  0.4090212800000000   0.2204035800000000  0.0093474400000000  0.5909787200000001   0.2795964200000000  0.9906525600000000  0.0909787200000000   0.0093474400000000  0.5909787200000001  0.2204035800000000   0.0909787200000000  0.2795964200000000  0.9906525600000000   0.5909787200000001  0.2204035800000000  0.0093474400000000   0.4906525600000000  0.4090212800000000  0.7204035799999999   0.4090212800000000  0.7204035799999999  0.4906525600000000   0.9906525600000000  0.0909787200000000  0.2795964200000000   0.5093474400000000  0.9090212800000000  0.7795964200000001   0.9090212800000000  0.7795964200000001  0.5093474400000000   0.7795964200000001  0.5093474400000000  0.9090212800000000   0.2795964200000000  0.5093474400000000  0.5909787200000001   0.7795964200000001  0.9906525600000000  0.4090212800000000   0.7204035799999999  0.0093474400000000  0.9090212800000000   0.9906525600000000  0.4090212800000000  0.7795964200000001   0.9090212800000000  0.7204035799999999  0.0093474400000000   0.4090212800000000  0.7795964200000001  0.9906525600000000   0.5093474400000000  0.5909787200000001  0.2795964200000000   0.5909787200000001  0.2795964200000000  0.5093474400000000   0.1780640800000000  0.7488100000000000  0.6117927800000000   0.0093474400000000  0.9090212800000000  0.7204035799999999   0.0909787200000000  0.2204035800000000  0.4906525600000000   0.2204035800000000  0.4906525600000000  0.0909787200000000   0.8219359200000000  0.2511900000000000  0.3882072200000000   0.3219359200000000  0.2488100000000000  0.6117927800000000   0.1780640800000000  0.7511900000000000  0.1117927800000000   0.2488100000000000  0.6117927800000000  0.3219359200000000   0.1117927800000000  0.1780640800000000  0.7511900000000000   0.6117927800000000  0.3219359200000000  0.2488100000000000   0.2511900000000000  0.3882072200000000  0.8219359200000000   0.3882072200000000  0.8219359200000000  0.2511900000000000   0.7511900000000000  0.1117927800000000  0.1780640800000000   0.7488100000000000  0.8882072200000000  0.6780640800000000   0.8882072200000000  0.6780640800000000  0.7488100000000000   0.6780640800000000  0.7488100000000000  0.8882072200000000   0.3219359200000000  0.2511900000000000  0.1117927800000000   0.1117927800000000  0.3219359200000000  0.2511900000000000   0.2511900000000000  0.1117927800000000  0.3219359200000000   0.2488100000000000  0.8882072200000000  0.8219359200000000   0.6117927800000000  0.1780640800000000  0.7488100000000000   0.7488100000000000  0.6117927800000000  0.1780640800000000   0.3882072200000000  0.6780640800000000  0.7511900000000000   0.8882072200000000  0.8219359200000000  0.2488100000000000   0.7511900000000000  0.3882072200000000  0.6780640800000000   0.8219359200000000  0.2488100000000000  0.8882072200000000   0.6780640800000000  0.7511900000000000  0.3882072200000000   0.4906525600000000  0.0909787200000000  0.2204035800000000   0.6855230000000000  0.3347062500000000  0.3916558300000000   0.1855230000000000  0.1652937500000000  0.6083441700000001   0.3144770000000000  0.8347062500000000  0.1083441700000000   0.1652937500000000  0.6083441700000001  0.1855230000000000   0.1083441700000000  0.3144770000000000  0.8347062500000000   0.6083441700000001  0.1855230000000000  0.1652937500000000   0.3347062500000000  0.3916558300000000  0.6855230000000000   0.3916558300000000  0.6855230000000000  0.3347062500000000   0.8347062500000000  0.1083441700000000  0.3144770000000000   0.6652937500000000  0.8916558300000000  0.8144770000000000   0.8916558300000000  0.8144770000000000  0.6652937500000000   0.8144770000000000  0.6652937500000000  0.8916558300000000   0.3144770000000000  0.6652937500000000  0.6083441700000001   0.8144770000000000  0.8347062500000000  0.3916558300000000   0.6855230000000000  0.1652937500000000  0.8916558300000000   0.8347062500000000  0.3916558300000000  0.8144770000000000   0.8916558300000000  0.6855230000000000  0.1652937500000000   0.3916558300000000  0.8144770000000000  0.8347062500000000   0.6652937500000000  0.6083441700000001  0.3144770000000000   0.6083441700000001  0.3144770000000000  0.6652937500000000   0.1652937500000000  0.8916558300000000  0.6855230000000000   0.3347062500000000  0.1083441700000000  0.1855230000000000   0.1083441700000000  0.1855230000000000  0.3347062500000000   0.1855230000000000  0.3347062500000000  0.1083441700000000   0.3683289000000000  0.1316711000000000  0.8683289000000000   0.1316711000000000  0.8683289000000000  0.3683289000000000   0.8683289000000000  0.3683289000000000  0.1316711000000000   0.6316710999999999  0.6316710999999999  0.6316710999999999   0.6316710999999999  0.8683289000000000  0.1316711000000000   0.8683289000000000  0.1316711000000000  0.6316710999999999   0.1316711000000000  0.6316710999999999  0.8683289000000000   0.3683289000000000  0.3683289000000000  0.3683289000000000   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