# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d8e9bd1-26b8-4f24-86d1-52b07785a564/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 AlF3 / Cmcm (63) / materials id 559871](https://mdr.nims.go.jp/datasets/72dad3d0-9d2a-4ff4-8ac2-4853d25a2bb0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 Al F   1.0     6.9547450099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0036162999999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1371983999999999 Al F  12  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2256251600000000  0.7300396200000000  0.2500000000000000   0.0000000000000000  0.9765871300000000  0.7500000000000000   0.8155530000000000  0.8949723400000000  0.0267384800000000   0.1844470000000000  0.8949723400000000  0.0267384800000000   0.2256251600000000  0.2699603800000000  0.7500000000000000   0.7743748400000000  0.7300396200000000  0.2500000000000000   0.8155530000000000  0.1050276600000000  0.9732615200000000   0.1844470000000000  0.8949723400000000  0.4732615200000000   0.1844470000000000  0.1050276600000000  0.5267384800000000   0.0000000000000000  0.2871335000000000  0.4690482100000000   0.7743748400000000  0.2699603800000000  0.7500000000000000   0.0000000000000000  0.2871335000000000  0.0309517900000000   0.0000000000000000  0.7128665000000001  0.9690482100000000   0.1844470000000000  0.1050276600000000  0.9732615200000000   0.0000000000000000  0.7128665000000001  0.5309517900000000   0.8155530000000000  0.1050276600000000  0.5267384800000000   0.0000000000000000  0.0234128700000000  0.2500000000000000   0.8155530000000000  0.8949723400000000  0.4732615200000000   0.7256251600000000  0.2300396200000000  0.2500000000000000   0.5000000000000000  0.4765871300000000  0.7500000000000000   0.3155530000000000  0.3949723400000000  0.0267384800000000   0.6844470000000000  0.3949723400000000  0.0267384800000000   0.7256251600000000  0.7699603800000000  0.7500000000000000   0.2743748400000000  0.2300396200000000  0.2500000000000000   0.3155530000000000  0.6050276600000000  0.9732615200000000   0.6844470000000000  0.3949723400000000  0.4732615200000000   0.6844470000000000  0.6050276600000000  0.5267384800000000   0.5000000000000000  0.7871335000000000  0.4690482100000000   0.2743748400000000  0.7699603800000000  0.7500000000000000   0.5000000000000000  0.7871335000000000  0.0309517900000000   0.5000000000000000  0.2128665000000000  0.9690482100000000   0.6844470000000000  0.6050276600000000  0.9732615200000000   0.5000000000000000  0.2128665000000000  0.5309517900000000   0.3155530000000000  0.6050276600000000  0.5267384800000000   0.5000000000000000  0.5234128700000000  0.2500000000000000   0.3155530000000000  0.3949723400000000  0.4732615200000000vasp-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     2     3 0.000 0.000 0.000