# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f17923f0-ba02-4774-a7bc-c173173419ad/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 KCa4(BO3)3 / Ama2 (40) / materials id 555023](https://mdr.nims.go.jp/datasets/c3952bf4-48c4-4d03-b778-d6027f2f05f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 K Ca B O   1.0    10.5711478999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4525178699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4804730199999998 K Ca B O   4  16  12  36Direct   0.7500000000000000  0.0812511200000000  0.1887077400000000   0.2500000000000000  0.4187488800000000  0.6887077400000000   0.7500000000000000  0.5812511200000000  0.6887077400000000   0.2500000000000000  0.9187488800000000  0.1887077400000000   0.0000000000000000  0.0000000000000000  0.7184626900000000   0.4711188300000000  0.2136176900000000  0.0775295200000000   0.2500000000000000  0.1539060200000000  0.4469803500000000   0.5288811700000000  0.2863823100000000  0.5775295200000000   0.9711188300000000  0.2863823100000000  0.5775295200000000   0.7500000000000000  0.3460939800000000  0.9469803500000000   0.5000000000000000  0.0000000000000000  0.7184626900000000   0.0288811700000000  0.2136176900000000  0.0775295200000000   0.0000000000000000  0.5000000000000000  0.2184626900000000   0.4711188300000000  0.7136176900000000  0.5775295200000000   0.2500000000000000  0.6539060200000000  0.9469803500000000   0.5288811700000000  0.7863823100000000  0.0775295200000000   0.9711188300000000  0.7863823100000000  0.0775295200000000   0.7500000000000000  0.8460939800000000  0.4469803500000000   0.5000000000000000  0.5000000000000000  0.2184626900000000   0.0288811700000000  0.7136176900000000  0.5775295200000000   0.7500000000000000  0.3267219500000000  0.3696474300000000   0.7500000000000000  0.1207792100000000  0.7439615800000000   0.0000000000000000  0.0000000000000000  0.2913145300000000   0.5000000000000000  0.0000000000000000  0.2913145300000000   0.2500000000000000  0.1732780500000000  0.8696474300000000   0.2500000000000000  0.3792207900000000  0.2439615800000000   0.7500000000000000  0.8267219500000000  0.8696474300000000   0.7500000000000000  0.6207792100000000  0.2439615800000000   0.0000000000000000  0.5000000000000000  0.7913145300000000   0.5000000000000000  0.5000000000000000  0.7913145300000000   0.2500000000000000  0.6732780500000000  0.3696474300000000   0.2500000000000000  0.8792207900000000  0.7439615800000000   0.3633064800000000  0.3340172400000000  0.3239512400000000   0.2500000000000000  0.4680799800000000  0.1030428800000000   0.5262525600000000  0.3974717800000000  0.8976310700000000   0.0000000000000000  0.0000000000000000  0.0793487200000000   0.9737474400000000  0.3974717800000000  0.8976310700000000   0.3629290600000000  0.1915757200000000  0.7633027000000000   0.0262525600000000  0.1025282200000000  0.3976310700000000   0.2500000000000000  0.1484314300000000  0.0769049900000000   0.6370709400000000  0.3084242800000000  0.2633027000000000   0.1370709400000000  0.1915757200000000  0.7633027000000000   0.6366935200000000  0.1659827600000000  0.8239512400000000   0.8633064800000000  0.1659827600000000  0.8239512400000000   0.8629290600000000  0.3084242800000000  0.2633027000000000   0.7500000000000000  0.0319200200000000  0.6030428800000001   0.4737474400000000  0.1025282200000000  0.3976310700000000   0.5000000000000000  0.0000000000000000  0.0793487200000000   0.1366935200000000  0.3340172400000000  0.3239512400000000   0.7500000000000000  0.3515685700000000  0.5769049900000001   0.3633064800000000  0.8340172400000000  0.8239512400000000   0.2500000000000000  0.9680799800000000  0.6030428800000001   0.5262525600000000  0.8974717800000001  0.3976310700000000   0.0000000000000000  0.5000000000000000  0.5793487200000000   0.9737474400000000  0.8974717800000001  0.3976310700000000   0.3629290600000000  0.6915757200000000  0.2633027000000000   0.0262525600000000  0.6025282199999999  0.8976310700000000   0.2500000000000000  0.6484314300000000  0.5769049900000001   0.6370709400000000  0.8084242800000000  0.7633027000000000   0.1370709400000000  0.6915757200000000  0.2633027000000000   0.6366935200000000  0.6659827600000000  0.3239512400000000   0.8633064800000000  0.6659827600000000  0.3239512400000000   0.8629290600000000  0.8084242800000000  0.7633027000000000   0.7500000000000000  0.5319200200000000  0.1030428800000000   0.4737474400000000  0.6025282199999999  0.8976310700000000   0.5000000000000000  0.5000000000000000  0.5793487200000000   0.1366935200000000  0.8340172400000000  0.8239512400000000   0.7500000000000000  0.8515685700000000  0.0769049900000000vasp-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     3 0.000 0.000 0.000