# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d1bced2-8b30-4e26-9086-f48108652ca3/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 BaLiZr2F11 / I4/m (87) / materials id 555845](https://mdr.nims.go.jp/datasets/2c53d30f-25ae-45ca-bfe0-43bf6a414b12)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  44</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 = 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 Ba Li Zr F   1.0     8.1603674999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1603674999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2185501199999997 Ba Li Zr F   4   4   8  44Direct   0.0000000000000000  0.0000000000000000  0.1931837300000000   0.5000000000000000  0.5000000000000000  0.3068162700000000   0.5000000000000000  0.5000000000000000  0.6931837300000000   0.0000000000000000  0.0000000000000000  0.8068162700000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2149267000000000  0.6380473300000000  0.0000000000000000   0.1380473300000000  0.2850733000000000  0.5000000000000000   0.2850733000000000  0.8619526700000000  0.5000000000000000   0.3619526700000000  0.2149267000000000  0.0000000000000000   0.7149267000000000  0.1380473300000000  0.5000000000000000   0.6380473300000000  0.7850733000000000  0.0000000000000000   0.7850733000000000  0.3619526700000000  0.0000000000000000   0.8619526700000000  0.7149267000000000  0.5000000000000000   0.9276985400000000  0.2060858000000000  0.6051462000000001   0.3825474400000000  0.3116022200000000  0.5000000000000000   0.6763087400000001  0.8893872000000000  0.1643310500000000   0.3893872000000000  0.8236912600000000  0.3356689500000000   0.2939142000000000  0.4276985400000000  0.1051462000000000   0.2060858000000000  0.0723014600000000  0.6051462000000001   0.8893872000000000  0.3236912600000000  0.1643310500000000   0.9276985400000000  0.2060858000000000  0.3948538000000000   0.6106128000000000  0.1763087400000000  0.3356689500000000   0.8116022200000000  0.1174525600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6883977800000001  0.3825474400000000  0.5000000000000000   0.8236912600000000  0.6106128000000000  0.3356689500000000   0.2060858000000000  0.0723014600000000  0.3948538000000000   0.5723014600000000  0.2939142000000000  0.1051462000000000   0.5723014600000000  0.2939142000000000  0.8948538000000000   0.2939142000000000  0.4276985400000000  0.8948538000000000   0.1106128000000000  0.6763087400000001  0.1643310500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1763087400000000  0.3893872000000000  0.3356689500000000   0.1174525600000000  0.1883977800000000  0.0000000000000000   0.3236912600000000  0.1106128000000000  0.1643310500000000   0.4276985400000000  0.7060858000000000  0.1051462000000000   0.8825474400000000  0.8116022200000000  0.0000000000000000   0.1763087400000000  0.3893872000000000  0.6643310499999999   0.8893872000000000  0.3236912600000000  0.8356689500000000   0.7939142000000000  0.9276985400000000  0.6051462000000001   0.7060858000000000  0.5723014600000000  0.1051462000000000   0.3893872000000000  0.8236912600000000  0.6643310499999999   0.4276985400000000  0.7060858000000000  0.8948538000000000   0.1106128000000000  0.6763087400000001  0.8356689500000000   0.3116022200000000  0.6174525600000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1883977800000000  0.8825474400000000  0.0000000000000000   0.3236912600000000  0.1106128000000000  0.8356689500000000   0.7060858000000000  0.5723014600000000  0.8948538000000000   0.0723014600000000  0.7939142000000000  0.6051462000000001   0.0723014600000000  0.7939142000000000  0.3948538000000000   0.7939142000000000  0.9276985400000000  0.3948538000000000   0.6106128000000000  0.1763087400000000  0.6643310499999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6763087400000001  0.8893872000000000  0.8356689500000000   0.6174525600000000  0.6883977800000001  0.5000000000000000   0.8236912600000000  0.6106128000000000  0.6643310499999999vasp-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     2     2     2 0.000 0.000 0.000