# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7a07c61-e6cc-46e2-aed5-1e5ec12fecb1/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 KMg4(PO4)3 / Pnnm (58) / materials id 557844](https://mdr.nims.go.jp/datasets/470216ca-07b5-45a8-b9e6-5865371e188e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 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 K Mg P O   1.0     9.5822687000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4140432199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1788901999999997 K Mg P O   4  16  12  48Direct   0.1985291500000000  0.9646099100000000  0.0000000000000000   0.3014708500000000  0.4646099100000000  0.5000000000000000   0.8014708500000001  0.0353900900000000  0.0000000000000000   0.6985291499999999  0.5353900899999999  0.5000000000000000   0.2502133600000000  0.2024149300000000  0.2468079200000000   0.5180135000000000  0.6423103700000000  0.0000000000000000   0.2497866400000000  0.7024149300000000  0.2531920800000000   0.7502133600000001  0.2975850700000000  0.2531920800000000   0.7502133600000001  0.2975850700000000  0.7468079200000000   0.0376669700000000  0.4083672500000000  0.0000000000000000   0.5376669700000001  0.0916327500000000  0.5000000000000000   0.4819865000000000  0.3576896300000000  0.0000000000000000   0.7497866399999999  0.7975850700000000  0.2468079200000000   0.2502133600000000  0.2024149300000000  0.7531920800000000   0.4623330300000000  0.9083672500000000  0.5000000000000000   0.9623330300000000  0.5916327500000000  0.0000000000000000   0.7497866399999999  0.7975850700000000  0.7531920800000000   0.9819865000000000  0.1423103700000000  0.5000000000000000   0.2497866400000000  0.7024149300000000  0.7468079200000000   0.0180135000000000  0.8576896300000000  0.5000000000000000   0.4568760400000000  0.2778331400000000  0.5000000000000000   0.7083174600000000  0.4634746800000000  0.0000000000000000   0.0460087200000000  0.3335995000000000  0.5000000000000000   0.5431239600000000  0.7221668600000000  0.5000000000000000   0.0431239600000000  0.7778331400000000  0.0000000000000000   0.7916825400000000  0.9634746800000000  0.5000000000000000   0.9568760400000000  0.2221668600000000  0.0000000000000000   0.2083174600000000  0.0365253200000000  0.5000000000000000   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0.8109983600000000  0.5000000000000000   0.5923481300000000  0.1216849800000000  0.2033800600000000   0.0923481300000000  0.3783150200000000  0.2966199400000000   0.8992644600000000  0.1831977000000000  0.7920819700000000   0.6629342000000000  0.4101886700000000  0.8024042900000000   0.8820323400000000  0.7726462700000000  0.0000000000000000   0.0923481300000000  0.3783150200000000  0.7033800600000000   0.4076518700000000  0.8783150200000001  0.2033800600000000   0.8992644600000000  0.1831977000000000  0.2079180300000000   0.6629342000000000  0.4101886700000000  0.1975957100000000   0.1066591000000000  0.6890016400000001  0.0000000000000000   0.3933409000000000  0.1890016400000000  0.5000000000000000   0.1629342000000000  0.0898113300000000  0.3024042900000000   0.9076518700000000  0.6216849799999999  0.2966199400000000   0.3826059100000000  0.7453988899999999  0.0000000000000000   0.6153433500000001  0.8201852900000000  0.0000000000000000   0.8826059100000000  0.7546011100000000  0.5000000000000000   0.6370120000000000  0.5460121900000000  0.0000000000000000   0.3820323400000000  0.7273537299999999  0.5000000000000000   0.1153433500000000  0.6798147100000000  0.5000000000000000   0.3846566500000000  0.1798147100000000  0.0000000000000000   0.8933409000000000  0.3109983600000000  0.0000000000000000   0.8370658000000000  0.9101886700000000  0.6975957100000000   0.6007355400000001  0.6831977000000000  0.2920819700000000   0.8629880000000000  0.0460121900000000  0.5000000000000000   0.1370120000000000  0.9539878100000000  0.5000000000000000   0.9076518700000000  0.6216849799999999  0.7033800600000000   0.3992644600000000  0.3168023000000000  0.2920819700000000   0.3370658000000000  0.5898113300000001  0.8024042900000000   0.1179676600000000  0.2273537300000000  0.0000000000000000   0.6173940900000000  0.2546011100000000  0.0000000000000000   0.8676060600000000  0.4792652800000000  0.0000000000000000   0.3629880000000000  0.4539878100000000  0.0000000000000000   0.5923481300000000  0.1216849800000000  0.7966199400000000   0.6323939400000000  0.9792652800000000  0.5000000000000000   0.8846566500000000  0.3201852900000000  0.5000000000000000vasp-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     2     1     3 0.000 0.000 0.000