# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1fc1dae2-7893-434a-b314-4dad677b040c/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 BaCa2C2(O3F)2 / Cmcm (63) / materials id 560303](https://mdr.nims.go.jp/datasets/9409672e-c516-4039-a89b-e520aa60ecc4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 Ba Ca C O F   1.0    12.4534606399999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7886790799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4252052800000001 Ba Ca C O F   4   8   8  24   8Direct   0.0000000000000000  0.0027068200000000  0.2500000000000000   0.0000000000000000  0.9972931800000000  0.7500000000000000   0.5000000000000000  0.5027068200000000  0.2500000000000000   0.5000000000000000  0.4972931800000000  0.7500000000000000   0.3540376100000000  0.0000000000000000  0.5000000000000000   0.3540376100000000  0.0000000000000000  0.0000000000000000   0.1459623900000000  0.5000000000000000  0.0000000000000000   0.1459623900000000  0.5000000000000000  0.5000000000000000   0.8540376100000000  0.5000000000000000  0.5000000000000000   0.8540376100000000  0.5000000000000000  0.0000000000000000   0.6459623900000000  0.0000000000000000  0.0000000000000000   0.6459623900000000  0.0000000000000000  0.5000000000000000   0.2535310100000000  0.1542591400000000  0.2500000000000000   0.2535310100000000  0.8457408600000000  0.7500000000000000   0.2464689900000000  0.6542591400000000  0.2500000000000000   0.2464689900000000  0.3457408600000000  0.7500000000000000   0.7535310100000000  0.6542591400000000  0.2500000000000000   0.7535310100000000  0.3457408600000000  0.7500000000000000   0.7464689900000000  0.1542591400000000  0.2500000000000000   0.7464689900000000  0.8457408600000000  0.7500000000000000   0.2977345300000000  0.3405240400000000  0.6310397300000000   0.2022654700000000  0.8405240400000000  0.8689602700000000   0.2977345300000000  0.6594759600000000  0.1310397300000000   0.2977345300000000  0.6594759600000000  0.3689602700000000   0.2022654700000000  0.1594759600000000  0.1310397300000000   0.1422853700000000  0.3683139100000000  0.7500000000000000   0.3577146300000000  0.1316860900000000  0.2500000000000000   0.3577146300000000  0.8683139100000000  0.7500000000000000   0.2022654700000000  0.8405240400000000  0.6310397300000000   0.2022654700000000  0.1594759600000000  0.3689602700000000   0.2977345300000000  0.3405240400000000  0.8689602700000000   0.1422853700000000  0.6316860900000000  0.2500000000000000   0.7977345300000001  0.8405240400000000  0.6310397300000000   0.7022654699999999  0.3405240400000000  0.8689602700000000   0.7977345300000001  0.1594759600000000  0.1310397300000000   0.7977345300000001  0.1594759600000000  0.3689602700000000   0.7022654699999999  0.6594759600000000  0.1310397300000000   0.6422853700000000  0.8683139100000000  0.7500000000000000   0.8577146300000000  0.6316860900000000  0.2500000000000000   0.8577146300000000  0.3683139100000000  0.7500000000000000   0.7022654699999999  0.3405240400000000  0.6310397300000000   0.7022654699999999  0.6594759600000000  0.3689602700000000   0.7977345300000001  0.8405240400000000  0.8689602700000000   0.6422853700000000  0.1316860900000000  0.2500000000000000   0.0000000000000000  0.7362986200000000  0.5056876600000000   0.0000000000000000  0.7362986200000000  0.9943123400000000   0.0000000000000000  0.2637013800000000  0.0056876600000000   0.0000000000000000  0.2637013800000000  0.4943123400000000   0.5000000000000000  0.2362986200000000  0.5056876600000000   0.5000000000000000  0.2362986200000000  0.9943123400000000   0.5000000000000000  0.7637013800000000  0.0056876600000000   0.5000000000000000  0.7637013800000000  0.4943123400000000vasp-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     3     2 0.000 0.000 0.000