# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f162e9e-3daf-4749-96d4-e86ef8089782/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 BaCaGaF7 / P2/c (13) / materials id 8416](https://mdr.nims.go.jp/datasets/a5a66919-9bc6-406f-ad9a-c7ec22843197)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</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 Ca Ga Ba   1.0     5.3887786899999996    0.0000000000000000   -0.0057021400000000     0.0000000000000000    5.4113848999999998    0.0000000000000000    -4.6209431500000004    0.0000000000000000   18.9924343100000002 F Ca Ga Ba  28   4   4   4Direct   0.3416100200000000  0.9430935900000000  0.0632971800000000   0.6583899799999999  0.9430935900000000  0.4367028200000000   0.6583899799999999  0.0569064100000000  0.9367028200000000   0.3416100200000000  0.0569064100000000  0.5632971800000000   0.8490106500000000  0.9751411600000000  0.8226264700000000   0.1509893500000000  0.9751411600000000  0.6773735300000000   0.1509893500000000  0.0248588400000000  0.1773735300000000   0.8490106500000000  0.0248588400000000  0.3226264700000000   0.0059592400000000  0.7160685300000000  0.9428926000000000   0.9940407600000000  0.7160685300000000  0.5571074000000000   0.9940407600000000  0.2839314700000000  0.0571074000000000   0.0059592400000000  0.2839314700000000  0.4428926000000000   0.5293194299999999  0.4117763100000000  0.4394850700000000   0.4706805700000000  0.4117763100000000  0.0605149300000000   0.4706805700000000  0.5882236900000000  0.5605149300000001   0.5293194299999999  0.5882236900000000  0.9394850700000000   0.3739687800000000  0.1306030700000000  0.3155520600000000   0.6260312200000000  0.1306030700000000  0.1844479400000000   0.6260312200000000  0.8693969300000000  0.6844479400000000   0.3739687800000000  0.8693969300000000  0.8155520600000000   0.2505257000000000  0.5038706399999999  0.6751226400000000   0.7494742999999999  0.5038706399999999  0.8248773600000000   0.7494742999999999  0.4961293600000000  0.3248773600000000   0.2505257000000000  0.4961293600000000  0.1751226400000000   0.2346637200000000  0.6298663400000000  0.3088061500000000   0.7653362800000000  0.6298663400000000  0.1911938500000000   0.7653362800000000  0.3701336600000000  0.6911938500000000   0.2346637200000000  0.3701336600000000  0.8088061500000000   0.0000000000000000  0.6740519700000001  0.7500000000000000   0.0000000000000000  0.3259480300000000  0.2500000000000000   0.5000000000000000  0.2062151300000000  0.7500000000000000   0.5000000000000000  0.7937848700000000  0.2500000000000000   0.6791218299999999  0.7724294000000000  0.8807116500000000   0.6791218299999999  0.2275706000000000  0.3807116500000000   0.3208781700000000  0.7724294000000000  0.6192883499999999   0.3208781700000000  0.2275706000000000  0.1192883500000000   0.8201587700000000  0.7610029899999999  0.0681424300000000   0.1798412300000000  0.2389970100000000  0.9318575700000000   0.8201587700000000  0.2389970100000000  0.5681424300000000   0.1798412300000000  0.7610029899999999  0.4318575700000000vasp-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     4     4     1 0.000 0.000 0.000