# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eba92c73-51ef-4ed1-b4d2-cb17d40c2b62/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 K2TiAl(PO4)3 / P2_13 (198) / materials id 677733](https://mdr.nims.go.jp/datasets/3b9d99d1-8615-4015-afc8-2440d5e2bfb8)

## 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>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 = 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 Ti Al P O   1.0     9.7625259100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7625259100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7625259100000008 K Ti Al P O   8   4   4  12  48Direct   0.0424905900000000  0.9575094100000000  0.4575094100000000   0.1814969700000000  0.6814969700000000  0.8185030300000000   0.3185030300000000  0.3185030300000000  0.3185030300000000   0.4575094100000000  0.0424905900000000  0.9575094100000000   0.5424905900000000  0.5424905900000000  0.5424905900000000   0.6814969700000000  0.8185030300000000  0.1814969700000000   0.8185030300000000  0.1814969700000000  0.6814969700000000   0.9575094100000000  0.4575094100000000  0.0424905900000000   0.1639116300000000  0.3360883700000000  0.6639116300000000   0.3360883700000000  0.6639116300000000  0.1639116300000000   0.6639116300000000  0.1639116300000000  0.3360883700000000   0.8360883700000000  0.8360883700000000  0.8360883700000000   0.1076768400000000  0.1076768400000000  0.1076768400000000   0.3923231600000000  0.8923231600000000  0.6076768400000000   0.6076768400000000  0.3923231600000000  0.8923231600000000   0.8923231600000000  0.6076768400000000  0.3923231600000000   0.0204526100000000  0.7969380300000000  0.1292636600000000   0.1292636600000000  0.0204526100000000  0.7969380300000000   0.2030619700000000  0.6292636600000000  0.4795473900000000   0.2969380300000000  0.3707363400000000  0.9795473900000000   0.3707363400000000  0.9795473900000000  0.2969380300000000   0.4795473900000000  0.2030619700000000  0.6292636600000000   0.5204526100000000  0.7030619700000000  0.8707363400000000   0.6292636600000000  0.4795473900000000  0.2030619700000000   0.7030619700000000  0.8707363400000000  0.5204526100000000   0.7969380300000000  0.1292636600000000  0.0204526100000000   0.8707363400000000  0.5204526100000000  0.7030619700000000   0.9795473900000000  0.2969380300000000  0.3707363400000000   0.0085031300000000  0.4444588300000000  0.7277993300000001   0.0156391200000000  0.9478382800000000  0.1718506500000000   0.0505764900000000  0.2064511100000000  0.2652306200000000   0.0555411700000000  0.2722006700000000  0.5085031300000000   0.0521617200000000  0.6718506500000000  0.4843608800000000   0.1041612400000000  0.1699941500000000  0.7501595700000000   0.1718506500000000  0.0156391200000000  0.9478382800000000   0.1699941500000000  0.7501595700000000  0.1041612400000000   0.2064511100000000  0.2652306200000000  0.0505764900000000   0.2277993300000000  0.4914968700000000  0.5555411699999999   0.2347693800000000  0.9494235100000000  0.7064511099999999   0.2501595700000000  0.3958387600000000  0.8300058500000000   0.2498404300000000  0.6041612400000000  0.3300058500000000   0.2652306200000000  0.0505764900000000  0.2064511100000000   0.2722006700000000  0.5085031300000000  0.0555411700000000   0.2935488900000000  0.7347693800000000  0.5505764900000000   0.3300058500000000  0.2498404300000000  0.6041612400000000   0.3281493500000000  0.9843608800000000  0.4478382800000000   0.3958387600000000  0.8300058500000000  0.2501595700000000   0.4478382800000000  0.3281493500000000  0.9843608800000000   0.4444588300000000  0.7277993300000001  0.0085031300000000   0.4494235100000000  0.7935488900000001  0.7652306200000000   0.4843608800000000  0.0521617200000000  0.6718506500000000   0.4914968700000000  0.5555411699999999  0.2277993300000000   0.5085031300000000  0.0555411700000000  0.2722006700000000   0.5156391200000000  0.5521617200000000  0.8281493500000000   0.5505764900000000  0.2935488900000000  0.7347693800000000   0.5555411699999999  0.2277993300000000  0.4914968700000000   0.5521617200000000  0.8281493500000000  0.5156391200000000   0.6041612400000000  0.3300058500000000  0.2498404300000000   0.6718506500000000  0.4843608800000000  0.0521617200000000   0.6699941500000000  0.7498404300000000  0.8958387600000000   0.7064511099999999  0.2347693800000000  0.9494235100000000   0.7277993300000001  0.0085031300000000  0.4444588300000000   0.7347693800000000  0.5505764900000000  0.2935488900000000   0.7501595700000000  0.1041612400000000  0.1699941500000000   0.7498404300000000  0.8958387600000000  0.6699941500000000   0.7652306200000000  0.4494235100000000  0.7935488900000001   0.7722006700000000  0.9914968700000000  0.9444588300000000   0.7935488900000001  0.7652306200000000  0.4494235100000000   0.8300058500000000  0.2501595700000000  0.3958387600000000   0.8281493500000000  0.5156391200000000  0.5521617200000000   0.8958387600000000  0.6699941500000000  0.7498404300000000   0.9478382800000000  0.1718506500000000  0.0156391200000000   0.9444588300000000  0.7722006700000000  0.9914968700000000   0.9494235100000000  0.7064511099999999  0.2347693800000000   0.9843608800000000  0.4478382800000000  0.3281493500000000   0.9914968700000000  0.9444588300000000  0.7722006700000000vasp-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     2 0.000 0.000 0.000