# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c6a7a72-b053-417d-9d8f-cee7752e52f6/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 Pr3Si2S8I / C2/c (15) / materials id 558259](https://mdr.nims.go.jp/datasets/8a62e1bc-4597-4dff-93b1-a2450894ca7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Pr Si S I   1.0    15.7789594100000006    0.0000000000000000    0.0274660200000000     0.0000000000000000    7.7971716200000003    0.0000000000000000    -1.4838819900000000    0.0000000000000000   10.6765979200000007 Pr Si S I  12   8  32   4Direct   0.1985228700000000  0.8780826700000000  0.6814831299999999   0.0000000000000000  0.4027571400000000  0.7500000000000000   0.3014771300000000  0.6219173300000000  0.3185168700000000   0.3014771300000000  0.3780826700000000  0.8185168700000001   0.1985228700000000  0.1219173300000000  0.1814831300000000   0.0000000000000000  0.5972428599999999  0.2500000000000000   0.6985228700000000  0.3780826700000000  0.6814831299999999   0.5000000000000000  0.9027571400000000  0.7500000000000000   0.8014771300000000  0.1219173300000000  0.3185168700000000   0.8014771300000000  0.8780826700000000  0.8185168700000001   0.6985228700000000  0.6219173300000000  0.1814831300000000   0.5000000000000000  0.0972428600000000  0.2500000000000000   0.3398611200000000  0.9631820800000001  0.9702024299999999   0.1601388800000000  0.4631820800000000  0.5297975700000002   0.1601388800000000  0.5368179199999998  0.0297975700000000   0.3398611200000000  0.0368179200000000  0.4702024300000000   0.8398611200000000  0.4631820800000000  0.9702024299999999   0.6601388800000000  0.9631820800000001  0.5297975700000002   0.6601388800000000  0.0368179200000000  0.0297975700000000   0.8398611200000000  0.5368179199999998  0.4702024300000000   0.2835931900000000  0.5708250000000000  0.5855462700000000   0.4333703900000000  0.8458551599999999  0.4558244700000000   0.2164068100000000  0.0708250000000000  0.9144537300000000   0.3506906400000000  0.1009663000000000  0.6624644500000000   0.1457481700000000  0.7470946900000000  0.1487558400000000   0.3542518300000000  0.2470946900000000  0.3512441600000000   0.0666296100000000  0.6541448400000001  0.5441755300000000   0.2164068100000000  0.9291750000000000  0.4144537300000000   0.3506906400000000  0.8990337000000000  0.1624644500000000   0.1493093600000000  0.6009663000000001  0.8375355500000000   0.3542518300000000  0.7529053100000000  0.8512441600000000   0.4333703900000000  0.1541448400000000  0.9558244700000000   0.1493093600000000  0.3990337000000000  0.3375355500000000   0.1457481700000000  0.2529053100000000  0.6487558400000000   0.0666296100000000  0.3458551600000000  0.0441755300000000   0.2835931900000000  0.4291750000000000  0.0855462700000000   0.7835931899999999  0.0708250000000000  0.5855462700000000   0.9333703900000000  0.3458551600000000  0.4558244700000000   0.7164068100000001  0.5708250000000000  0.9144537300000000   0.8506906400000001  0.6009663000000001  0.6624644500000000   0.6457481700000001  0.2470946900000000  0.1487558400000000   0.8542518299999999  0.7470946900000000  0.3512441600000000   0.5666296100000000  0.1541448400000000  0.5441755300000000   0.7164068100000001  0.4291750000000000  0.4144537300000000   0.8506906400000001  0.3990337000000000  0.1624644500000000   0.6493093599999999  0.1009663000000000  0.8375355500000000   0.8542518299999999  0.2529053100000000  0.8512441600000000   0.9333703900000000  0.6541448400000001  0.9558244700000000   0.6493093599999999  0.8990337000000000  0.3375355500000000   0.6457481700000001  0.7529053100000000  0.6487558400000000   0.5666296100000000  0.8458551599999999  0.0441755300000000   0.7835931899999999  0.9291750000000000  0.0855462700000000   0.0000000000000000  0.0137261200000000  0.2500000000000000   0.0000000000000000  0.9862738800000000  0.7500000000000000   0.5000000000000000  0.5137261200000001  0.2500000000000000   0.5000000000000000  0.4862738800000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000