# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d58be2e-54ea-47c6-8b9b-19007aff7f2d/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 KAl2P2H8O12F / Pba2 (32) / materials id 698033](https://mdr.nims.go.jp/datasets/6123f2a3-2f8f-4a6d-9e57-4e18ab613ebb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Al P H O F   1.0     9.3133142899999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7506214399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4872822399999999 K Al P H O F   2   4   4  16  24   2Direct   0.5000000000000000  0.5000000000000000  0.9255055599999999   0.0000000000000000  0.0000000000000000  0.9255055599999999   0.3581242000000000  0.1102905000000000  0.9663748200000000   0.6418758000000000  0.8897095000000000  0.9663748200000000   0.1418758000000000  0.6102905000000001  0.9663748200000000   0.8581242000000000  0.3897095000000000  0.9663748200000000   0.3542777600000000  0.8246512699999999  0.7119757000000000   0.6457222400000000  0.1753487300000000  0.7119757000000000   0.1457222400000000  0.3246512700000000  0.7119757000000000   0.8542777600000000  0.6753487300000001  0.7119757000000000   0.5176008500000000  0.2273165900000000  0.2892693700000000   0.4823991500000000  0.7726834100000000  0.2892693700000000   0.9823991500000000  0.7273165900000000  0.2892693700000000   0.0176008500000000  0.2726834100000000  0.2892693700000000   0.3498222100000000  0.2733607300000000  0.3205334800000000   0.6501777900000000  0.7266392699999999  0.3205334800000000   0.1501777900000000  0.7733607300000001  0.3205334800000000   0.8498222100000000  0.2266392700000000  0.3205334800000000   0.2752280600000000  0.9618353300000000  0.3316498500000000   0.7247719400000000  0.0381646700000000  0.3316498500000000   0.2247719400000000  0.4618353300000000  0.3316498500000000   0.7752280600000000  0.5381646700000000  0.3316498500000000   0.2153856500000000  0.1202216200000000  0.3565046800000000   0.7846143500000000  0.8797783800000000  0.3565046800000000   0.2846143500000000  0.6202216199999999  0.3565046800000000   0.7153856500000000  0.3797783800000000  0.3565046800000000   0.2951709200000000  0.7143013000000000  0.8841116200000000   0.7048290800000000  0.2856987000000000  0.8841116200000000   0.2048290800000000  0.2143013000000000  0.8841116200000000   0.7951709200000000  0.7856987000000000  0.8841116200000000   0.2903155600000000  0.9656200300000000  0.7784098200000000   0.7096844400000000  0.0343799700000000  0.7784098200000000   0.2096844400000000  0.4656200300000000  0.7784098200000000   0.7903155600000000  0.5343799700000000  0.7784098200000000   0.5192217200000000  0.8228271600000000  0.7328775900000000   0.4807782800000000  0.1771728400000000  0.7328775900000000   0.9807782800000000  0.3228271600000000  0.7328775900000000   0.0192217200000000  0.6771728400000000  0.7328775900000000   0.4271509100000000  0.2512324300000000  0.1980679600000000   0.5728490900000001  0.7487675700000000  0.1980679600000000   0.0728490900000000  0.7512324300000000  0.1980679600000000   0.9271509099999999  0.2487675700000000  0.1980679600000000   0.2377390700000000  0.0436049000000000  0.2406842100000000   0.7622609300000001  0.9563951000000001  0.2406842100000000   0.2622609300000000  0.5436048999999998  0.2406842100000000   0.7377390699999999  0.4563951000000000  0.2406842100000000   0.3158853700000000  0.7930538300000000  0.4412237800000000   0.6841146300000001  0.2069461700000000  0.4412237800000000   0.1841146300000000  0.2930538300000000  0.4412237800000000   0.8158853699999999  0.7069461699999999  0.4412237800000000   0.5000000000000000  0.0000000000000000  0.0991288100000000   0.0000000000000000  0.5000000000000000  0.0991288100000000vasp-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     4 0.000 0.000 0.000