# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa49a22e-c96b-4f8e-acde-ae99b32b0349/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 Ba3(AlN2)2 / Pnna (52) / materials id 17133](https://mdr.nims.go.jp/datasets/30aecbc3-e4af-4236-aa5a-45cfe81984b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 Al Ba   1.0     6.1981198500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2086343700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0254339800000007 N Al Ba  16   8  12Direct   0.1442852300000000  0.1455801000000000  0.3678472700000000   0.1442852300000000  0.3544199000000000  0.1321527300000000   0.3557147700000000  0.6455801000000000  0.1321527300000000   0.3557147700000000  0.8544199000000000  0.3678472700000000   0.8557147700000001  0.8544199000000000  0.6321527300000001   0.8557147700000001  0.6455801000000000  0.8678472699999999   0.6442852299999999  0.3544199000000000  0.8678472699999999   0.6442852299999999  0.1455801000000000  0.6321527300000001   0.4670955300000000  0.0982941900000000  0.1721837400000000   0.4670955300000000  0.4017058100000000  0.3278162600000000   0.0329044700000000  0.5982941900000001  0.3278162600000000   0.0329044700000000  0.9017058099999999  0.1721837400000000   0.5329044700000001  0.5982941900000001  0.6721837399999999   0.9670955300000000  0.4017058100000000  0.6721837399999999   0.9670955300000000  0.0982941900000000  0.8278162600000000   0.5329044700000001  0.9017058099999999  0.8278162600000000   0.7500000000000000  0.0000000000000000  0.7315118800000000   0.7500000000000000  0.5000000000000000  0.7684881200000000   0.2500000000000000  0.0000000000000000  0.2684881200000000   0.2500000000000000  0.5000000000000000  0.2315118800000000   0.1716687900000000  0.7500000000000000  0.2500000000000000   0.6716687900000000  0.7500000000000000  0.7500000000000000   0.8283312100000000  0.2500000000000000  0.7500000000000000   0.3283312100000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0928771100000000   0.7500000000000000  0.0000000000000000  0.4071228900000000   0.2500000000000000  0.5000000000000000  0.9071228900000000   0.2500000000000000  0.0000000000000000  0.5928771100000000   0.8837701700000000  0.1550693700000000  0.0861660700000000   0.8837701700000000  0.3449306300000000  0.4138339300000000   0.6162298300000000  0.6550693700000000  0.4138339300000000   0.6162298300000000  0.8449306300000000  0.0861660700000000   0.1162298300000000  0.8449306300000000  0.9138339300000000   0.1162298300000000  0.6550693700000000  0.5861660700000000   0.3837701700000000  0.3449306300000000  0.5861660700000000   0.3837701700000000  0.1550693700000000  0.9138339300000000vasp-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     2     2 0.000 0.000 0.000