# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36ac6aba-24f5-4db9-90de-a98f74110cbf/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 LiSnPO4 / P31c (159) / materials id 26725](https://mdr.nims.go.jp/datasets/3175011b-f0df-484b-9480-3e0df535f732)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 O P Sn   1.0     7.7958185799999997    0.0000000000000000    0.0000000000000000    -3.8979092999999998    6.7513769300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1476173900000006 Li O P Sn   6  24   6   6Direct   0.2103049400000000  0.2313220900000000  0.7470510000000000   0.0210171500000000  0.7896950600000000  0.7470510000000000   0.2313220900000000  0.2103049400000000  0.2470510000000000   0.7686779100000000  0.9789828500000000  0.7470510000000000   0.7896950600000000  0.0210171500000000  0.2470510000000000   0.9789828500000000  0.7686779100000000  0.2470510000000000   0.1020906600000000  0.2144924100000000  0.5552740500000000   0.2223869900000000  0.4489742000000000  0.8558560300000000   0.2234944800000000  0.4499311000000000  0.1953424900000000   0.2264366400000000  0.7765055199999999  0.1953424900000000   0.3333333300000000  0.6666666700000000  0.6529183800000000   0.0000000000000000  0.0000000000000000  0.8464705900000000   0.3333333300000000  0.6666666700000000  0.3997413600000000   0.1124017500000000  0.8979093400000000  0.5552740500000000   0.2265872000000000  0.7776130100000000  0.8558560300000000   0.5510258000000000  0.7734128000000000  0.8558560300000000   0.2144924100000000  0.1020906600000000  0.0552740500000000   0.5500689000000001  0.7735633600000000  0.1953424900000000   0.4489742000000000  0.2223869900000000  0.3558560300000000   0.7855075900000000  0.8875982500000000  0.5552740500000000   0.4499311000000000  0.2234944800000000  0.6953424900000000   0.7765055199999999  0.2264366400000000  0.6953424900000000   0.6666666700000000  0.3333333300000000  0.1529183800000000   0.6666666700000000  0.3333333300000000  0.8997413600000000   0.8979093400000000  0.1124017500000000  0.0552740500000000   0.7776130100000000  0.2265872000000000  0.3558560300000000   0.7734128000000000  0.5510258000000000  0.3558560300000000   0.7735633600000000  0.5500689000000001  0.6953424900000000   0.8875982500000000  0.7855075900000000  0.0552740500000000   0.0000000000000000  0.0000000000000000  0.3464705900000000   0.0000000000000000  0.0000000000000000  0.4982613200000000   0.0000000000000000  0.0000000000000000  0.9982613200000000   0.3333333300000000  0.6666666700000000  0.8054388100000001   0.3333333300000000  0.6666666700000000  0.2475784000000000   0.6666666700000000  0.3333333300000000  0.3054388100000000   0.6666666700000000  0.3333333300000000  0.7475784000000000   0.0076549900000000  0.4362896300000000  0.5265247300000000   0.5637103700000000  0.5713653599999999  0.5265247300000000   0.4286346400000000  0.9923450100000000  0.5265247300000000   0.4362896300000000  0.0076549900000000  0.0265247300000000   0.5713653599999999  0.5637103700000000  0.0265247300000000   0.9923450100000000  0.4286346400000000  0.0265247300000000vasp-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