# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7504415-9955-4eed-96ac-8bfca6ac094a/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 LiPr(SO4)2 / P2_1/c (14) / materials id 559719](https://mdr.nims.go.jp/datasets/ff69a500-b83f-4653-b06a-e22753ad06fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</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 Pr S O   1.0    13.7063106300000008    0.0000000000000000   -0.0051888200000000     0.0000000000000000    6.6642131999999998    0.0000000000000000    -1.7984723800000000    0.0000000000000000    6.7913934500000002 Li Pr S O   4   4   8  32Direct   0.4452163800000000  0.7435831200000000  0.9540202300000000   0.5547836200000000  0.2435831200000000  0.5459797700000000   0.4452163800000000  0.7564168800000000  0.4540202300000000   0.5547836200000000  0.2564168800000000  0.0459797700000000   0.8147948500000000  0.6147711900000000  0.6563735800000000   0.1852051500000000  0.3852288100000000  0.3436264200000000   0.8147948500000000  0.8852288100000000  0.1563735800000000   0.1852051500000000  0.1147711900000000  0.8436264200000000   0.8954676900000000  0.4278513000000000  0.1962862700000000   0.1045323100000000  0.9278513000000000  0.3037137300000000   0.3838637800000000  0.4003060000000000  0.1855511100000000   0.1045323100000000  0.5721487000000001  0.8037137300000000   0.3838637800000000  0.0996940000000000  0.6855511100000000   0.8954676900000000  0.0721487000000000  0.6962862700000000   0.6161362200000000  0.5996939999999999  0.8144488900000000   0.6161362200000000  0.9003060000000001  0.3144488900000000   0.6965382400000000  0.7603653300000000  0.8520096900000000   0.9964659100000000  0.8876659700000000  0.2434156900000000   0.0035340900000000  0.1123340300000000  0.7565843100000000   0.8688101800000000  0.9449848400000000  0.5148184000000000   0.8373562300000000  0.2408240900000000  0.1642626500000000   0.8642935100000000  0.5559143700000000  0.3459689900000000   0.3034617600000000  0.2603653300000000  0.6479903100000000   0.5157556900000000  0.8093124899999999  0.2354308500000000   0.1311898200000000  0.4449848400000000  0.9851816000000000   0.6208615000000000  0.0085943800000000  0.4965632100000000   0.4842443100000000  0.1906875100000000  0.7645691500000000   0.1311898200000000  0.0550151600000000  0.4851816000000000   0.3564365700000000  0.5304602300000000  0.3386449600000000   0.1357064900000000  0.0559143700000000  0.1540310100000000   0.4842443100000000  0.3093124900000000  0.2645691500000000   0.9964659100000000  0.6123340300000000  0.7434156900000000   0.3791385000000000  0.9914056200000000  0.5034367900000001   0.6965382400000000  0.7396346700000000  0.3520096900000000   0.8688101800000000  0.5550151600000000  0.0148184000000000   0.3791385000000000  0.5085943800000000  0.0034367900000000   0.1626437700000000  0.7408240900000000  0.3357373500000000   0.3564365700000000  0.9695397700000000  0.8386449600000000   0.1626437700000000  0.7591759100000000  0.8357373500000000   0.6435634299999999  0.4695397700000000  0.6613550400000000   0.5157556900000000  0.6906875100000001  0.7354308500000000   0.8642935100000000  0.9440856300000000  0.8459689900000000   0.1357064900000000  0.4440856300000000  0.6540310100000000   0.0035340900000000  0.3876659700000000  0.2565843100000000   0.8373562300000000  0.2591759100000000  0.6642626500000000   0.6208615000000000  0.4914056200000000  0.9965632100000000   0.3034617600000000  0.2396346700000000  0.1479903100000000   0.6435634299999999  0.0304602300000000  0.1613550400000000vasp-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     1     3     3 0.000 0.000 0.000