# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8f0522b-7780-49ba-a580-5d4d1b034fef/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 Li2BeF4 / R-3 (148) / materials id 4622](https://mdr.nims.go.jp/datasets/d9c498ee-078f-41d9-888f-1e35a53665f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  18</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </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 = 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 Li Be F   1.0    13.2901687099999997   -0.0000000200000000    0.0000000000000000    -6.6450843400000004   11.5096237299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8936750799999995 Li Be F  36  18  72Direct   0.5241197399999999  0.8743107000000000  0.7516924400000000   0.3501909400000000  0.4758802600000000  0.7516924400000000   0.1256893000000000  0.6498090599999999  0.7516924400000000   0.8092135900000000  0.7923559700000000  0.9149742300000000   0.9831423900000000  0.1907864100000000  0.9149742300000000   0.2076440300000000  0.0168576100000000  0.9149742300000000   0.8605500800000000  0.5482766400000000  0.7519225800000000   0.6877265800000000  0.1394499200000000  0.7519225800000000   0.4517233600000000  0.3122734200000000  0.7519225800000000   0.4727832600000000  0.1183900200000000  0.9147440800000000   0.6456067599999999  0.5272167400000001  0.9147440800000000   0.8816099800000000  0.3543932400000000  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0.6763323999999999  0.2488867500000000   0.9941962000000000  0.3178637900000000  0.2488867500000000   0.3236676000000000  0.0058038000000000  0.2488867500000000   0.5492135100000000  0.7718912800000000  0.4144727100000000   0.2226777900000000  0.4507864900000000  0.4144727100000000   0.2281087200000000  0.7773222100000000  0.4144727100000000   0.1174531600000000  0.5614420600000001  0.9188606200000000   0.4439888800000000  0.8825468400000001  0.9188606200000000   0.4385579400000000  0.5560111200000000  0.9188606200000000   0.2093918300000000  0.0824950900000000  0.3932775700000000   0.9175049100000000  0.1268967400000000  0.3932775700000000   0.8731032599999999  0.7906081700000001  0.3932775700000000   0.7906081700000001  0.9175049100000000  0.6067224300000000   0.0824950900000000  0.8731032599999999  0.6067224300000000   0.1268967400000000  0.2093918300000000  0.6067224300000000   0.4613775900000000  0.8704327700000000  0.5629882600000000   0.4090551900000000  0.5386224100000000  0.5629882600000000   0.1295672300000000  0.5909448100000000  0.5629882600000000   0.5386224100000000  0.1295672300000000  0.4370117400000000   0.5909448100000000  0.4613775900000000  0.4370117400000000   0.8704327700000000  0.4090551900000000  0.4370117400000000   0.6511971200000000  0.9903342700000000  0.4177799200000000   0.3391371300000000  0.3488028800000000  0.4177799200000000   0.0096657300000000  0.6608628700000000  0.4177799200000000   0.3488028800000000  0.0096657300000000  0.5822200799999999   0.6608628700000000  0.6511971200000000  0.5822200799999999   0.9903342700000000  0.3391371300000000  0.5822200799999999   0.2158801700000000  0.1052246100000000  0.7478060399999999   0.8893444500000000  0.7841198300000000  0.7478060399999999   0.8947753899999999  0.1106555500000000  0.7478060399999999   0.7841198300000000  0.8947753899999999  0.2521939600000000   0.1106555500000000  0.2158801700000000  0.2521939600000000   0.1052246100000000  0.8893444500000000  0.2521939600000000vasp-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