# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56fa196b-b830-44c2-b5ce-f7f1a4a716d1/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 KGa(PO3)4 / C2/m (12) / materials id 555554](https://mdr.nims.go.jp/datasets/7bc52643-2aaf-4edd-8633-904b6f426280)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 Ga P O   1.0    16.8637699300000001    0.0000000000000000   -0.0084550000000000     0.0000000000000000   12.3086031600000005    0.0000000000000000    -0.9786783800000000    0.0000000000000000    5.0625914200000004 K Ga P O   4   4  16  48Direct   0.5918728400000000  0.0000000000000000  0.7416324200000000   0.4081271600000000  0.0000000000000000  0.2583675800000000   0.0918728400000000  0.5000000000000000  0.7416324200000000   0.9081271600000000  0.5000000000000000  0.2583675800000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.4229134800000000  0.7776577099999999  0.8360935100000000   0.8103823300000000  0.1203769600000000  0.5307769300000000   0.8103823300000000  0.8796230400000000  0.5307769300000000   0.5770865199999999  0.7776577099999999  0.1639064900000000   0.4229134800000000  0.2223422900000000  0.8360935100000000   0.1896176700000000  0.1203769600000000  0.4692230700000000   0.1896176700000000  0.8796230400000000  0.4692230700000000   0.5770865199999999  0.2223422900000000  0.1639064900000000   0.9229134800000000  0.2776577100000000  0.8360935100000000   0.3103823300000000  0.6203769600000000  0.5307769300000000   0.3103823300000000  0.3796230400000000  0.5307769300000000   0.0770865200000000  0.2776577100000000  0.1639064900000000   0.9229134800000000  0.7223422900000001  0.8360935100000000   0.6896176700000001  0.6203769600000000  0.4692230700000000   0.6896176700000001  0.3796230400000000  0.4692230700000000   0.0770865200000000  0.7223422900000001  0.1639064900000000   0.3618149400000000  0.2119337900000000  0.0159586900000000   0.7486910800000000  0.8479173400000000  0.6941870200000000   0.4470196900000000  0.1226539600000000  0.7123235299999999   0.6381850600000001  0.2119337900000000  0.9840413099999999   0.6381850600000001  0.7880662100000000  0.9840413099999999   0.2161556200000000  0.8743606700000000  0.7634386500000000   0.5000000000000000  0.2862017100000000  0.0000000000000000   0.5529803099999999  0.8773460399999999  0.2876764700000000   0.2513089200000000  0.1520826600000000  0.3058129800000000   0.6076010100000000  0.6849681100000000  0.3820815500000000   0.5529803099999999  0.1226539600000000  0.2876764700000000   0.2513089200000000  0.8479173400000000  0.3058129800000000   0.3618149400000000  0.7880662100000000  0.0159586900000000   0.6076010100000000  0.3150318900000000  0.3820815500000000   0.8415434300000000  0.0000000000000000  0.6077572500000000   0.7486910800000000  0.1520826600000000  0.6941870200000000   0.4470196900000000  0.8773460399999999  0.7123235299999999   0.3923989900000000  0.3150318900000000  0.6179184500000000   0.5000000000000000  0.7137982899999999  0.0000000000000000   0.7838443800000000  0.8743606700000000  0.2365613500000000   0.2161556200000000  0.1256393300000000  0.7634386500000000   0.1584565700000000  0.0000000000000000  0.3922427500000000   0.3923989900000000  0.6849681100000000  0.6179184500000000   0.7838443800000000  0.1256393300000000  0.2365613500000000   0.8618149400000000  0.7119337900000000  0.0159586900000000   0.2486910800000000  0.3479173400000000  0.6941870200000000   0.9470196900000000  0.6226539600000001  0.7123235299999999   0.1381850600000000  0.7119337900000000  0.9840413099999999   0.1381850600000000  0.2880662100000000  0.9840413099999999   0.7161556200000000  0.3743606700000000  0.7634386500000000   0.0000000000000000  0.7862017100000001  0.0000000000000000   0.0529803100000000  0.3773460400000000  0.2876764700000000   0.7513089200000000  0.6520826600000000  0.3058129800000000   0.1076010100000000  0.1849681100000000  0.3820815500000000   0.0529803100000000  0.6226539600000001  0.2876764700000000   0.7513089200000000  0.3479173400000000  0.3058129800000000   0.8618149400000000  0.2880662100000000  0.0159586900000000   0.1076010100000000  0.8150318900000000  0.3820815500000000   0.3415434300000000  0.5000000000000000  0.6077572500000000   0.2486910800000000  0.6520826600000000  0.6941870200000000   0.9470196900000000  0.3773460400000000  0.7123235299999999   0.8923989900000000  0.8150318900000000  0.6179184500000000   0.0000000000000000  0.2137982900000000  0.0000000000000000   0.2838443800000000  0.3743606700000000  0.2365613500000000   0.7161556200000000  0.6256393300000000  0.7634386500000000   0.6584565700000000  0.5000000000000000  0.3922427500000000   0.8923989900000000  0.1849681100000000  0.6179184500000000   0.2838443800000000  0.6256393300000000  0.2365613500000000vasp-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     1     2     4 0.000 0.000 0.000