# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f343a967-798b-4c40-8e52-754f94d39489/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 LiSn4(PO4)3 / P6_3 (173) / materials id 673101](https://mdr.nims.go.jp/datasets/a8870e9c-a52a-4f2a-9bf1-a812c4cdf7cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sn P O   1.0     9.5746553100000007   -0.0000000100000000    0.0000000000000000    -4.7873276499999999    8.2918947599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0542357100000004 Li Sn P O   2   8   6  24Direct   0.6666666700000000  0.3333333300000000  0.5304798700000000   0.3333333300000000  0.6666666700000000  0.0304798700000000   0.7649646700000000  0.0232196500000000  0.2208264200000000   0.2350353300000000  0.9767803500000000  0.7208264200000001   0.3333333300000000  0.6666666700000000  0.4606466900000000   0.7417450000000000  0.7649646700000000  0.7208264200000001   0.6666666700000000  0.3333333300000000  0.9606466900000000   0.0232196500000000  0.2582550000000000  0.7208264200000001   0.2582550000000000  0.2350353300000000  0.2208264200000000   0.9767803500000000  0.7417450000000000  0.2208264200000000   0.5914415600000000  0.9834889000000000  0.7565862200000000   0.6079526500000000  0.5914415600000000  0.2565862200000000   0.4085584400000000  0.0165111000000000  0.2565862200000000   0.0165111000000000  0.6079526500000000  0.7565862200000000   0.3920473500000000  0.4085584400000000  0.7565862200000000   0.9834889000000000  0.3920473500000000  0.2565862200000000   0.3351022800000000  0.8336707800000001  0.2265200400000000   0.9438542100000000  0.2853041900000000  0.4362043300000000   0.6364886400000000  0.9067887400000000  0.5888835900000000   0.0561457900000000  0.7146958100000000  0.9362043300000000   0.3635113600000000  0.0932112600000000  0.0888835900000000   0.5952425600000000  0.1025245600000000  0.2739254800000000   0.7146958100000000  0.6585500000000000  0.4362043300000000   0.2703001200000000  0.3635113600000000  0.5888835900000000   0.7296998800000001  0.6364886400000000  0.0888835900000000   0.4985685000000000  0.6648977200000000  0.2265200400000000   0.1663292200000000  0.5014315000000000  0.2265200400000000   0.8974754400000000  0.4927179900000000  0.2739254800000000   0.5072820099999999  0.4047574400000000  0.2739254800000000   0.2853041900000000  0.3414500000000000  0.9362043300000000   0.3414500000000000  0.0561457900000000  0.4362043300000000   0.5014315000000000  0.3351022800000000  0.7265200400000000   0.9067887400000000  0.2703001200000000  0.0888835900000000   0.4047574400000000  0.8974754400000000  0.7739254799999999   0.8336707800000001  0.4985685000000000  0.7265200400000000   0.4927179900000000  0.5952425600000000  0.7739254799999999   0.6648977200000000  0.1663292200000000  0.7265200400000000   0.0932112600000000  0.7296998800000001  0.5888835900000000   0.1025245600000000  0.5072820099999999  0.7739254799999999   0.6585500000000000  0.9438542100000000  0.9362043300000000vasp-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     3 0.000 0.000 0.000