# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/747253bc-66a3-4a87-9cb8-24fa4d1ec66c/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 LiBF4 / P3_121 (152) / materials id 12403](https://mdr.nims.go.jp/datasets/939e79ed-6179-48e1-a33c-afb8b0937fdb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li B F   1.0     4.8489380000000004    0.0000000000000000    0.0000000000000000    -2.4244689899999998    4.1993034900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9710058499999992 Li B F   3   3  12Direct   0.5431283400000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.5431283400000000  0.6666666700000000   0.4568716600000000  0.4568716600000000  0.0000000000000000   0.4517281000000000  0.4517281000000000  0.5000000000000000   0.5482719000000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.5482719000000000  0.1666666700000000   0.0916279700000000  0.4259035000000000  0.0679620200000000   0.3342755400000000  0.9083720300000000  0.7346286900000000   0.5740965000000000  0.6657244600000001  0.4012953600000000   0.9083720300000000  0.3342755400000000  0.2653713100000000   0.6657244600000001  0.5740965000000000  0.5987046400000000   0.4259035000000000  0.0916279700000000  0.9320379800000000   0.5879322200000000  0.7432442600000000  0.8694385700000000   0.1553120500000000  0.4120677800000000  0.5361052399999999   0.2567557400000000  0.8446879500000000  0.2027719000000000   0.4120677800000000  0.1553120500000000  0.4638947600000000   0.8446879500000000  0.2567557400000000  0.7972281000000000   0.7432442600000000  0.5879322200000000  0.1305614300000000vasp-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     5     5     2 0.000 0.000 0.000