# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1a542dd-498d-4d23-84ca-13fb0bc7f5a2/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 KLi4AlO4 / P2_1/c (14) / materials id 557268](https://mdr.nims.go.jp/datasets/c1751702-7948-469d-9a97-f15fe5801657)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</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 = 648.744200     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 Li Al O   1.0     5.5296531000000000    0.0000000000000000   -0.0014283900000000     0.0000000000000000   15.3518837599999998    0.0000000000000000    -3.6976736899999998    0.0000000000000000   10.3652978999999998 K Li Al O   8  32   8  32Direct   0.0941631900000000  0.7974417400000000  0.7272929000000000   0.9058368100000000  0.2025582600000000  0.2727071000000000   0.4524493800000000  0.4280758900000000  0.8343258500000000   0.5475506200000000  0.9280758900000000  0.6656741500000001   0.5475506200000000  0.5719241100000000  0.1656741500000000   0.4524493800000000  0.0719241100000000  0.3343258500000000   0.0941631900000000  0.7025582600000000  0.2272929000000000   0.9058368100000000  0.2974417400000000  0.7727071000000000   0.4398612500000000  0.9226946700000001  0.9573915500000000   0.4116600700000000  0.6230623700000000  0.7286032499999999   0.1715416300000000  0.6202564500000001  0.8721429800000000   0.8284583700000000  0.3797435500000000  0.1278570200000000   0.2842193300000000  0.1614571800000000  0.8730202000000000   0.0267321700000000  0.3462340500000000  0.5069136800000000   0.5601387500000000  0.4226946700000000  0.5426084500000000   0.1893232200000000  0.9804982600000000  0.0767556400000000   0.0267321700000000  0.1537659500000000  0.0069136800000000   0.8284583700000000  0.1202564500000000  0.6278570200000000   0.1399763300000000  0.4330087900000000  0.0228030900000000   0.6070846500000000  0.2387442900000000  0.4773890700000000   0.4398612500000000  0.5773053299999999  0.4573915500000000   0.8106767800000000  0.4804982600000000  0.4232443600000000   0.9732678299999999  0.6537659499999999  0.4930863200000000   0.8600236700000000  0.5669912100000001  0.9771969100000000   0.7157806700000000  0.6614571800000000  0.6269798000000000   0.9732678299999999  0.8462340500000000  0.9930863200000000   0.2842193300000000  0.3385428200000000  0.3730202000000000   0.1399763300000000  0.0669912100000000  0.5228030900000000   0.7157806700000000  0.8385428200000000  0.1269798000000000   0.5883399300000001  0.3769376300000000  0.2713967500000000   0.5883399300000001  0.1230623700000000  0.7713967500000000   0.6070846500000000  0.2612557100000000  0.9773890700000000   0.1893232200000000  0.5195017399999999  0.5767556400000000   0.3929153500000000  0.7612557100000000  0.5226109299999999   0.8106767800000000  0.0195017400000000  0.9232443600000000   0.1715416300000000  0.8797435500000000  0.3721429800000000   0.3929153500000000  0.7387442900000001  0.0226109300000000   0.4116600700000000  0.8769376300000000  0.2286032500000000   0.5601387500000000  0.0773053300000000  0.0426084500000000   0.8600236700000000  0.9330087900000000  0.4771969100000000   0.6898661500000001  0.7266670399999999  0.8799435900000000   0.8840334400000001  0.9837342500000000  0.2033667400000000   0.1159665600000000  0.0162657500000000  0.7966332600000000   0.1159665600000000  0.4837342500000000  0.2966332600000000   0.3101338500000000  0.2266670400000000  0.6200564100000000   0.3101338500000000  0.2733329600000000  0.1200564100000000   0.8840334400000001  0.5162657500000001  0.7033667400000000   0.6898661500000001  0.7733329600000001  0.3799435900000000   0.0510406400000000  0.6098297300000000  0.6748933300000000   0.5372088500000001  0.8662895600000000  0.4211046200000000   0.9701691800000000  0.2850074700000000  0.0510211700000000   0.4007160500000000  0.3186354900000000  0.5494167700000000   0.4627911500000000  0.3662895600000000  0.0788953800000000   0.5651185100000000  0.7374752000000000  0.7089093000000000   0.4627911500000000  0.1337104400000000  0.5788953800000001   0.0298308200000000  0.7149925300000000  0.9489788300000001   0.9975134600000000  0.9969697900000000  0.6307559400000000   0.4348814900000000  0.2625248000000000  0.2910907000000000   0.9489593600000000  0.1098297300000000  0.8251066700000000   0.5651185100000000  0.7625248000000000  0.2089093000000000   0.9975134600000000  0.5030302099999999  0.1307559400000000   0.0024865400000000  0.0030302100000000  0.3692440600000000   0.0594965700000000  0.9356562400000000  0.8987410300000001   0.9489593600000000  0.3901702700000000  0.3251066700000000   0.4518202100000000  0.4634776000000000  0.3607245800000000   0.0298308200000000  0.7850074700000000  0.4489788300000000   0.4007160500000000  0.1813645100000000  0.0494167700000000   0.5992839500000000  0.8186354900000000  0.9505832300000000   0.9405034300000000  0.4356562400000000  0.6012589699999999   0.0510406400000000  0.8901702700000000  0.1748933300000000   0.5372088500000001  0.6337104400000000  0.9211046200000000   0.0024865400000000  0.4969697900000000  0.8692440600000000   0.4518202100000000  0.0365224000000000  0.8607245800000000   0.0594965700000000  0.5643437600000001  0.3987410300000000   0.9405034300000000  0.0643437600000000  0.1012589700000000   0.5992839500000000  0.6813645100000000  0.4505832300000000   0.9701691800000000  0.2149925300000000  0.5510211700000001   0.4348814900000000  0.2374752000000000  0.7910907000000000   0.5481797899999998  0.5365224000000000  0.6392754199999999   0.5481797899999998  0.9634776000000000  0.1392754200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1     2 0.000 0.000 0.000