# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9384bde7-47fb-4e65-968c-b16f59ad23e0/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 Li3ScF6 / P-3c1 (165) / materials id 560890](https://mdr.nims.go.jp/datasets/15fb8ca8-3d1b-4f8b-a126-78b18c971dd8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 = 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 Sc F   1.0     8.7312393999999998    0.0000000000000000    0.0000000000000000    -4.3656196999999999    7.5614751199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3996574800000001 Li Sc F  18   6  36Direct   0.3417705700000000  0.9846940500000000  0.0348455600000000   0.6957506800000000  0.6957506800000000  0.7500000000000000   0.6957506800000000  0.0000000000000000  0.2500000000000000   0.9846940500000000  0.3417705700000000  0.4651544400000000   0.6582294300000000  0.0153059500000000  0.9651544399999999   0.3417705700000000  0.3570765200000000  0.5348455600000002   0.6429234800000000  0.9846940500000000  0.5348455600000002   0.3042493200000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3042493200000000  0.7500000000000000   0.3042493200000000  0.3042493200000000  0.2500000000000000   0.0153059500000000  0.6582294300000000  0.5348455600000002   0.3570765200000000  0.3417705700000000  0.9651544399999999   0.0153059500000000  0.3570765200000000  0.0348455600000000   0.6582294300000000  0.6429234800000000  0.4651544400000000   0.9846940500000000  0.6429234800000000  0.9651544399999999   0.6429234800000000  0.6582294300000000  0.0348455600000000   0.0000000000000000  0.6957506800000000  0.2500000000000000   0.3570765200000000  0.0153059500000000  0.4651544400000000   0.6666666700000000  0.3333333300000000  0.7397948200000000   0.6666666700000000  0.3333333300000000  0.2397948200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.7602051800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.2602051800000000   0.8806076100000000  0.1090938700000000  0.1089826500000000   0.7853998900000000  0.2309703500000000  0.8605495900000000   0.4455704500000000  0.2146001100000000  0.8605495900000000   0.1193923900000000  0.2284862600000000  0.3910173500000000   0.7853998900000000  0.5544295500000000  0.3605495900000000   0.8806076100000000  0.7715137400000001  0.6089826500000000   0.5544295500000000  0.7853998900000000  0.1394504100000000   0.7715137400000001  0.8806076100000000  0.8910173500000000   0.5708740999999999  0.4607514600000000  0.6206286800000000   0.8909061300000000  0.7715137400000001  0.1089826500000000   0.1090938700000000  0.8806076100000000  0.3910173500000000   0.7690296500000000  0.5544295500000000  0.8605495900000000   0.5392485400000000  0.4291259000000000  0.1206286800000000   0.2146001100000000  0.4455704500000000  0.6394504100000000   0.8898773600000001  0.4291259000000000  0.6206286800000000   0.1090938700000000  0.2284862600000000  0.8910173500000000   0.7715137400000001  0.8909061300000000  0.3910173500000000   0.4455704500000000  0.2309703500000000  0.3605495900000000   0.2284862600000000  0.1090938700000000  0.6089826500000000   0.4291259000000000  0.5392485400000000  0.3793713200000000   0.2284862600000000  0.1193923900000000  0.1089826500000000   0.1193923900000000  0.8909061300000000  0.8910173500000000   0.4607514600000000  0.5708740999999999  0.8793713200000000   0.8898773600000001  0.4607514600000000  0.1206286800000000   0.7690296500000000  0.2146001100000000  0.3605495900000000   0.2309703500000000  0.7853998900000000  0.6394504100000000   0.1101226400000000  0.5392485400000000  0.8793713200000000   0.2309703500000000  0.4455704500000000  0.1394504100000000   0.2146001100000000  0.7690296500000000  0.1394504100000000   0.1101226400000000  0.5708740999999999  0.3793713200000000   0.8909061300000000  0.1193923900000000  0.6089826500000000   0.5708740999999999  0.1101226400000000  0.1206286800000000   0.5392485400000000  0.1101226400000000  0.6206286800000000   0.4607514600000000  0.8898773600000001  0.3793713200000000   0.4291259000000000  0.8898773600000001  0.8793713200000000   0.5544295500000000  0.7690296500000000  0.6394504100000000vasp-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     3     3     2 0.000 0.000 0.000