# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08b665d1-df12-4f0e-9cdd-4f2d81cba85d/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 K3Al4P2O8F9 / P2_1/m (11) / materials id 558240](https://mdr.nims.go.jp/datasets/51844c13-ef4c-49cf-ba15-7e91e2cf2ed5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</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 O F   1.0     6.7561916000000002    0.0000000000000000    0.0012029800000000     0.0000000000000000   13.9211018600000003    0.0000000000000000    -2.0272948300000002    0.0000000000000000    7.0310427600000001 K Al P O F   6   8   4  16  18Direct   0.1853127400000000  0.4885728100000000  0.7916288400000000   0.8146872600000000  0.5114271900000000  0.2083711600000000   0.9193312000000000  0.2500000000000000  0.4583171500000000   0.8146872600000000  0.9885728100000000  0.2083711600000000   0.1853127400000000  0.0114271900000000  0.7916288400000000   0.0806688000000000  0.7500000000000000  0.5416828499999999   0.6726432400000000  0.6223670000000000  0.6819538100000000   0.0269393100000000  0.7500000000000000  0.0520540900000000   0.5165639900000000  0.7500000000000000  0.0382993900000000   0.3273567600000000  0.1223670000000000  0.3180461900000000   0.3273567600000000  0.3776330000000000  0.3180461900000000   0.6726432400000000  0.8776330000000000  0.6819538100000000   0.9730606900000000  0.2500000000000000  0.9479459100000001   0.4834360100000000  0.2500000000000000  0.9617006100000000   0.3475672200000000  0.8981171700000000  0.2849514300000000   0.6524327800000000  0.1018828300000000  0.7150485700000000   0.3475672200000000  0.6018828300000000  0.2849514300000000   0.6524327800000000  0.3981171700000000  0.7150485700000000   0.8631423000000000  0.1540965100000000  0.7762298400000001   0.4230807500000000  0.8957215199999999  0.5033235800000000   0.4971252400000000  0.3496171400000000  0.8040478400000000   0.5769192500000000  0.1042784800000000  0.4966764200000000   0.6842568099999999  0.9980670900000000  0.7907331000000000   0.5769192500000000  0.3957215200000000  0.4966764200000000   0.1368577000000000  0.6540965100000000  0.2237701600000000   0.5028747600000000  0.8496171400000000  0.1959521600000000   0.8631423000000000  0.3459034900000000  0.7762298400000001   0.1368577000000000  0.8459034900000000  0.2237701600000000   0.5028747600000000  0.6503828600000000  0.1959521600000000   0.4230807500000000  0.6042784800000001  0.5033235800000000   0.6842568099999999  0.5019329100000001  0.7907331000000000   0.4971252400000000  0.1503828600000000  0.8040478400000000   0.3157431900000000  0.0019329100000000  0.2092669000000000   0.3157431900000000  0.4980670900000000  0.2092669000000000   0.7960455600000000  0.7500000000000000  0.1327875200000000   0.8462905000000001  0.9082068900000000  0.5469106400000000   0.2039544400000000  0.2500000000000000  0.8672124800000001   0.9088523800000000  0.8437962999999999  0.8790667900000000   0.6774088899999999  0.7500000000000000  0.6096483600000000   0.9088523800000000  0.6562037000000001  0.8790667900000000   0.2348467100000000  0.7500000000000000  0.9355169700000000   0.4731230600000000  0.3387407400000000  0.1471434500000000   0.7651532900000000  0.2500000000000000  0.0644830300000000   0.3225911100000000  0.2500000000000000  0.3903516400000000   0.5268769400000000  0.8387407400000000  0.8528565500000000   0.8462905000000001  0.5917931100000000  0.5469106400000000   0.1537095000000000  0.0917931100000000  0.4530893600000000   0.4731230600000000  0.1612592600000000  0.1471434500000000   0.5268769400000000  0.6612592600000000  0.8528565500000000   0.1537095000000000  0.4082068900000000  0.4530893600000000   0.0911476200000000  0.1562037000000000  0.1209332100000000   0.0911476200000000  0.3437963000000000  0.1209332100000000vasp-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     3     1     3 0.000 0.000 0.000