# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8cb0b5d-71e3-4e10-b4ef-16ea65cd8c12/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 Ba2LaC3O9F / P2_1/m (11) / materials id 18111](https://mdr.nims.go.jp/datasets/7784d9d7-6258-4b1a-8979-6e041222cf6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 C O F Ba La   1.0     6.6267421000000004    0.0000000000000000   -0.0164143300000000     0.0000000000000000    5.1037985399999997    0.0000000000000000    -2.8754451599999999    0.0000000000000000   12.7470734100000005 C O F Ba La   6  18   2   4   2Direct   0.2543281000000000  0.7500000000000000  0.4281199000000000   0.3320313500000000  0.7500000000000000  0.1284107500000000   0.6679686499999999  0.2500000000000000  0.8715892500000000   0.7456719000000001  0.2500000000000000  0.5718801000000000   0.2137829900000000  0.7500000000000000  0.7267125400000001   0.7862170100000000  0.2500000000000000  0.2732874600000000   0.8799761100000000  0.4680142300000000  0.2625968300000000   0.1200238900000000  0.9680142300000000  0.7374031700000000   0.8799761100000000  0.0319857700000000  0.2625968300000000   0.1200238900000000  0.5319857700000000  0.7374031700000000   0.4025706200000000  0.9712229900000000  0.1041477300000000   0.4025706200000000  0.5287770100000000  0.1041477300000000   0.5974293800000000  0.4712229900000000  0.8958522700000000   0.5974293800000000  0.0287770100000000  0.8958522700000000   0.8093163200000000  0.2500000000000000  0.8161552400000001   0.1906836800000000  0.7500000000000000  0.1838447600000000   0.6093356000000000  0.2500000000000000  0.2985712600000000   0.3906644000000000  0.7500000000000000  0.7014287400000000   0.8659283500000000  0.2500000000000000  0.5073347200000000   0.1340716500000000  0.7500000000000000  0.4926652800000000   0.6780022900000000  0.0301978800000000  0.6017299100000000   0.3219977100000000  0.5301978800000000  0.3982700900000000   0.3219977100000000  0.9698021200000000  0.3982700900000000   0.6780022900000000  0.4698021200000000  0.6017299100000000   0.0181869500000000  0.7500000000000000  0.9284293400000000   0.9818130500000000  0.2500000000000000  0.0715706600000000   0.7257013000000000  0.7500000000000000  0.4163150600000000   0.2149954100000000  0.2500000000000000  0.9249878700000000   0.2742987000000000  0.2500000000000000  0.5836849399999999   0.7850045900000000  0.7500000000000000  0.0750121300000000   0.7733966600000000  0.7500000000000000  0.7617364600000001   0.2266033400000000  0.2500000000000000  0.2382635400000000vasp-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     4     2 0.000 0.000 0.000