# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d93c158f-88e3-4224-90a6-49cd91e0bb33/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 NaPr2S2O8F3 / C2/c (15) / materials id 560673](https://mdr.nims.go.jp/datasets/f0334254-9f09-44e8-8ac1-d7407f7846c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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>    <rc><c>  24</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 = 520.000000     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 Na Pr S O F   1.0    15.5783848000000003    0.0000000000000000   -0.0004581100000000     0.0000000000000000    6.8992586100000004    0.0000000000000000    -3.5524473400000001    0.0000000000000000    7.3811727600000001 Na Pr S O F   4   8   8  32  12Direct   0.5000000000000000  0.8780194400000000  0.7500000000000000   0.5000000000000000  0.1219805600000000  0.2500000000000000   0.0000000000000000  0.3780194400000000  0.7500000000000000   0.0000000000000000  0.6219805600000000  0.2500000000000000   0.1196569800000000  0.0912000800000000  0.4616789700000000   0.3803430200000000  0.5912000800000000  0.0383210300000000   0.1196569800000000  0.9087999200000000  0.9616789700000000   0.3803430200000000  0.4087999200000000  0.5383210300000000   0.6196569800000000  0.5912000800000000  0.4616789700000000   0.8803430200000000  0.0912000800000000  0.0383210300000000   0.6196569800000000  0.4087999200000000  0.9616789700000000   0.8803430200000000  0.9087999200000000  0.5383210300000000   0.1794597600000000  0.4146961400000000  0.1623065400000000   0.3205402400000000  0.0853038600000000  0.8376934600000000   0.3205402400000000  0.9146961400000000  0.3376934600000000   0.1794597600000000  0.5853038600000000  0.6623065400000000   0.6794597600000001  0.9146961400000000  0.1623065400000000   0.8205402400000000  0.5853038600000000  0.8376934600000000   0.8205402400000000  0.4146961400000000  0.3376934600000000   0.6794597600000001  0.0853038600000000  0.6623065400000000   0.3049398400000000  0.8498785600000001  0.1526860500000000   0.3681700700000000  0.2374079000000000  0.9741155300000000   0.3681700700000000  0.7625921000000000  0.4741155300000000   0.2228963800000000  0.9532663100000000  0.3187134400000000   0.3801420100000000  0.9089281100000000  0.8874785500000000   0.1950601600000000  0.6501214399999999  0.8473139500000000   0.1950601600000000  0.3498785600000000  0.3473139500000000   0.1198579900000000  0.5910718900000000  0.1125214500000000   0.1318299300000000  0.7374079000000000  0.5258844700000000   0.2228963800000000  0.0467336900000000  0.8187134400000000   0.1198579900000000  0.4089281100000000  0.6125214500000000   0.2771036200000000  0.4532663100000000  0.1812865600000000   0.3801420100000000  0.0910718900000000  0.3874785500000000   0.1318299300000000  0.2625921000000000  0.0258844700000000   0.3049398400000000  0.1501214400000000  0.6526860500000000   0.2771036200000000  0.5467336899999999  0.6812865600000000   0.8049398400000000  0.3498785600000000  0.1526860500000000   0.8681700700000000  0.7374079000000000  0.9741155300000000   0.8681700700000000  0.2625921000000000  0.4741155300000000   0.7228963800000000  0.4532663100000000  0.3187134400000000   0.8801420100000000  0.4089281100000000  0.8874785500000000   0.6950601599999999  0.1501214400000000  0.8473139500000000   0.6950601599999999  0.8498785600000001  0.3473139500000000   0.6198579900000001  0.0910718900000000  0.1125214500000000   0.6318299300000000  0.2374079000000000  0.5258844700000000   0.7228963800000000  0.5467336899999999  0.8187134400000000   0.6198579900000001  0.9089281100000000  0.6125214500000000   0.7771036200000000  0.9532663100000000  0.1812865600000000   0.8801420100000000  0.5910718900000000  0.3874785500000000   0.6318299300000000  0.7625921000000000  0.0258844700000000   0.8049398400000000  0.6501214399999999  0.6526860500000000   0.7771036200000000  0.0467336900000000  0.6812865600000000   0.0442348900000000  0.0560605800000000  0.6596164099999999   0.0442348900000000  0.9439394200000000  0.1596164100000000   0.4557651100000000  0.4439394200000000  0.3403835900000000   0.4557651100000000  0.5560605800000000  0.8403835900000001   0.5000000000000000  0.2128823000000000  0.7500000000000000   0.5000000000000000  0.7871177000000000  0.2500000000000000   0.5442348900000000  0.5560605800000000  0.6596164099999999   0.5442348900000000  0.4439394200000000  0.1596164100000000   0.9557651100000000  0.9439394200000000  0.3403835900000000   0.9557651100000000  0.0560605800000000  0.8403835900000001   0.0000000000000000  0.7128823000000000  0.7500000000000000   0.0000000000000000  0.2871177000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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