# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dccfec3a-cc5b-4a06-90c8-66dd8bd4f622/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 Ba3Al2F12 / Pnnm (58) / materials id 3361](https://mdr.nims.go.jp/datasets/ed60e888-65e4-4dd5-864e-a354eeb79f2a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</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 F Al Ba   1.0     9.8525017899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1671527499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5036659900000000 F Al Ba  48   8  12Direct   0.0525404600000000  0.7508606600000001  0.1480407600000000   0.9474595400000000  0.2491393400000000  0.1480407600000000   0.5525404600000000  0.7491393399999999  0.3519592400000000   0.4474595400000000  0.2508606600000000  0.3519592400000000   0.9474595400000000  0.2491393400000000  0.8519592400000000   0.0525404600000000  0.7508606600000001  0.8519592400000000   0.4474595400000000  0.2508606600000000  0.6480407600000000   0.5525404600000000  0.7491393399999999  0.6480407600000000   0.0922348800000000  0.8964561600000001  0.3653777500000000   0.9077651200000000  0.1035438400000000  0.3653777500000000   0.5922348800000000  0.6035438399999999  0.1346222500000000   0.4077651200000000  0.3964561600000000  0.1346222500000000   0.9077651200000000  0.1035438400000000  0.6346222500000001   0.0922348800000000  0.8964561600000001  0.6346222500000001   0.4077651200000000  0.3964561600000000  0.8653777499999999   0.5922348800000000  0.6035438399999999  0.8653777499999999   0.7332777300000000  0.4481111800000000  0.7156697100000000   0.2667222700000000  0.5518888200000001  0.2843302900000000   0.7667222700000000  0.9481111800000001  0.2156697100000000   0.2332777300000000  0.0518888200000000  0.2156697100000000   0.0000000000000000  0.0000000000000000  0.8664747100000000   0.5000000000000000  0.5000000000000000  0.6335252900000000   0.0000000000000000  0.0000000000000000  0.1335252900000000   0.5000000000000000  0.5000000000000000  0.3664747100000000   0.2019543100000000  0.9063896000000000  0.0000000000000000   0.7980456900000000  0.0936104000000000  0.0000000000000000   0.7019543100000001  0.5936104000000000  0.5000000000000000   0.2980456900000000  0.4063896000000000  0.5000000000000000   0.8556418500000000  0.5239143200000000  0.0000000000000000   0.1443581500000000  0.4760856800000000  0.0000000000000000   0.3556418500000000  0.9760856800000000  0.5000000000000000   0.6443581500000000  0.0239143200000000  0.5000000000000000   0.5347399400000000  0.8574772400000000  0.0000000000000000   0.4652600600000000  0.1425227600000000  0.0000000000000000   0.0347399400000000  0.6425227600000001  0.5000000000000000   0.9652600600000000  0.3574772400000000  0.5000000000000000   0.7988721900000000  0.6887700500000000  0.7226402599999999   0.2011278100000000  0.3112299500000000  0.7226402599999999   0.2988721900000000  0.8112299500000000  0.7773597400000000   0.7011278100000000  0.1887700500000000  0.7773597400000000   0.2011278100000000  0.3112299500000000  0.2773597400000000   0.7988721900000000  0.6887700500000000  0.2773597400000000   0.7011278100000000  0.1887700500000000  0.2226402600000000   0.2988721900000000  0.8112299500000000  0.2226402600000000   0.7667222700000000  0.9481111800000001  0.7843302900000000   0.2332777300000000  0.0518888200000000  0.7843302900000000   0.2667222700000000  0.5518888200000001  0.7156697100000000   0.7332777300000000  0.4481111800000000  0.2843302900000000   0.1434183300000000  0.8979768000000000  0.1861014400000000   0.8565816700000000  0.1020232000000000  0.1861014400000000   0.6434183300000000  0.6020232000000000  0.3138985600000000   0.3565816700000000  0.3979768000000000  0.3138985600000000   0.8565816700000000  0.1020232000000000  0.8138985599999999   0.1434183300000000  0.8979768000000000  0.8138985599999999   0.3565816700000000  0.3979768000000000  0.6861014400000001   0.6434183300000000  0.6020232000000000  0.6861014400000001   0.8509966900000000  0.8556660899999999  0.5000000000000000   0.1490033100000000  0.1443339100000000  0.5000000000000000   0.3509966900000000  0.6443339100000001  0.0000000000000000   0.6490033100000000  0.3556660900000000  0.0000000000000000   0.7112486800000000  0.2698864900000000  0.5000000000000000   0.2887513200000000  0.7301135100000000  0.5000000000000000   0.2112486800000000  0.2301135100000000  0.0000000000000000   0.7887513200000000  0.7698864900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2517957600000000   0.5000000000000000  0.0000000000000000  0.2482042400000000   0.0000000000000000  0.5000000000000000  0.7482042400000000   0.5000000000000000  0.0000000000000000  0.7517957600000000vasp-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