# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a205065-5e6a-47b9-85ef-60bdf1d7778e/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 Ba2CaMgAl2F14 / C2/c (15) / materials id 540862](https://mdr.nims.go.jp/datasets/26f44920-5f22-4dd0-b75f-32877f1d70df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Ba Ca Al Mg F   1.0    13.5518416700000000    0.0000000000000000   -0.0022719200000000     0.0000000000000000    5.2034107299999999    0.0000000000000000    -0.4916664400000000    0.0000000000000000   14.5553808999999994 Ba Ca Al Mg F   8   4   8   4  56Direct   0.3078206400000000  0.4598105900000000  0.8821009800000000   0.1921793600000000  0.9598105900000000  0.6178990200000001   0.1921793600000000  0.0401894100000000  0.1178990200000000   0.3078206400000000  0.5401894100000000  0.3821009800000000   0.8078206400000000  0.9598105900000000  0.8821009800000000   0.6921793600000000  0.4598105900000000  0.6178990200000001   0.6921793600000000  0.5401894100000000  0.1178990200000000   0.8078206400000000  0.0401894100000000  0.3821009800000000   0.0000000000000000  0.4384298700000000  0.7500000000000000   0.0000000000000000  0.5615701300000000  0.2500000000000000   0.5000000000000000  0.9384298700000000  0.7500000000000000   0.5000000000000000  0.0615701300000000  0.2500000000000000   0.3835127300000000  0.4948201900000000  0.6217998200000000   0.1164872700000000  0.9948201900000000  0.8782001800000000   0.1164872700000000  0.0051798100000000  0.3782001800000000   0.3835127300000000  0.5051798100000000  0.1217998200000000   0.8835127300000000  0.9948201900000000  0.6217998200000000   0.6164872699999999  0.4948201900000000  0.8782001800000000   0.6164872699999999  0.5051798100000000  0.3782001800000000   0.8835127300000000  0.0051798100000000  0.1217998200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2579868600000000  0.4569812500000000  0.5790413300000000   0.2420131400000000  0.9569812500000000  0.9209586700000000   0.2420131400000000  0.0430187500000000  0.4209586700000000   0.2579868600000000  0.5430187500000000  0.0790413300000000   0.0791767000000000  0.1866482200000000  0.4773360300000000   0.4208233000000000  0.6866482199999999  0.0226639700000000   0.4208233000000000  0.3133517800000000  0.5226639700000000   0.0791767000000000  0.8133517800000000  0.9773360300000000   0.3854875300000000  0.2106041100000000  0.0503042900000000   0.1145124700000000  0.7106041100000000  0.4496957100000000   0.1145124700000000  0.2893958900000000  0.9496957100000000   0.3854875300000000  0.7893958900000000  0.5503042899999999   0.0073594700000000  0.0645935200000000  0.6587225000000000   0.4926405300000000  0.5645935200000001  0.8412775000000000   0.4926405300000000  0.4354064800000000  0.3412775000000000   0.0073594700000000  0.9354064800000000  0.1587225000000000   0.3406008300000000  0.3013097200000000  0.2162694100000000   0.1593991700000000  0.8013097200000000  0.2837305900000000   0.1593991700000000  0.1986902800000000  0.7837305900000000   0.3406008300000000  0.6986902800000000  0.7162694100000000   0.1266530200000000  0.2830936100000000  0.3054900300000000   0.3733469800000000  0.7830936100000000  0.1945099700000000   0.3733469800000000  0.2169063900000000  0.6945099699999999   0.1266530200000000  0.7169063900000000  0.8054900300000000   0.4347383600000000  0.0573944100000000  0.8800291800000000   0.0652616400000000  0.5573944100000000  0.6199708200000000   0.0652616400000000  0.4426055900000000  0.1199708200000000   0.4347383600000000  0.9426055900000000  0.3800291800000000   0.7579868600000000  0.9569812500000000  0.5790413300000000   0.7420131400000001  0.4569812500000000  0.9209586700000000   0.7420131400000001  0.5430187500000000  0.4209586700000000   0.7579868600000000  0.0430187500000000  0.0790413300000000   0.5791767000000000  0.6866482199999999  0.4773360300000000   0.9208233000000000  0.1866482200000000  0.0226639700000000   0.9208233000000000  0.8133517800000000  0.5226639700000000   0.5791767000000000  0.3133517800000000  0.9773360300000000   0.8854875300000000  0.7106041100000000  0.0503042900000000   0.6145124700000000  0.2106041100000000  0.4496957100000000   0.6145124700000000  0.7893958900000000  0.9496957100000000   0.8854875300000000  0.2893958900000000  0.5503042899999999   0.5073594699999999  0.5645935200000001  0.6587225000000000   0.9926405300000000  0.0645935200000000  0.8412775000000000   0.9926405300000000  0.9354064800000000  0.3412775000000000   0.5073594699999999  0.4354064800000000  0.1587225000000000   0.8406008300000000  0.8013097200000000  0.2162694100000000   0.6593991699999999  0.3013097200000000  0.2837305900000000   0.6593991699999999  0.6986902800000000  0.7837305900000000   0.8406008300000000  0.1986902800000000  0.7162694100000000   0.6266530200000000  0.7830936100000000  0.3054900300000000   0.8733469800000000  0.2830936100000000  0.1945099700000000   0.8733469800000000  0.7169063900000000  0.6945099699999999   0.6266530200000000  0.2169063900000000  0.8054900300000000   0.9347383600000000  0.5573944100000000  0.8800291800000000   0.5652616400000000  0.0573944100000000  0.6199708200000000   0.5652616400000000  0.9426055900000000  0.1199708200000000   0.9347383600000000  0.4426055900000000  0.3800291800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     4     1 0.000 0.000 0.000