# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/717f52e5-d9dd-4272-a45c-cc6057b01412/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 Cs3Cr2I9 / R-3c (167) / materials id 541738](https://mdr.nims.go.jp/datasets/f1001b28-3ad3-40b6-bb8c-4f5033b40235)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  54</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 = 345.385300     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 Cs Cr I   1.0    13.6501966800000005    0.0000000000000000    0.0000000000000000    -6.8250983500000002   11.8214170999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2928458399999982 Cs Cr I  18  12  54Direct   0.3220696900000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9887363600000000  0.5833333300000000   0.0112636400000000  0.6779303100000000  0.5833333300000000   0.6779303100000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0112636400000000  0.4166666700000000   0.9887363600000000  0.3220696900000000  0.4166666700000000   0.9887363600000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3220696900000000  0.9166666700000000   0.6779303100000000  0.0112636400000000  0.9166666700000000   0.3445969700000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3445969700000000  0.7500000000000000   0.6554030300000000  0.6554030300000000  0.7500000000000000   0.6554030300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6554030300000000  0.2500000000000000   0.3445969700000000  0.3445969700000000  0.2500000000000000   0.0112636400000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.6779303100000000  0.0833333300000000   0.3220696900000000  0.9887363600000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.8053361400000000   0.0000000000000000  0.0000000000000000  0.6946638600000000   0.0000000000000000  0.0000000000000000  0.1946638600000000   0.0000000000000000  0.0000000000000000  0.3053361400000000   0.6666666700000000  0.3333333300000000  0.1386694700000000   0.6666666700000000  0.3333333300000000  0.0279972000000000   0.6666666700000000  0.3333333300000000  0.5279972000000002   0.6666666700000000  0.3333333300000000  0.6386694700000000   0.3333333300000000  0.6666666700000000  0.4720028000000000   0.3333333300000000  0.6666666700000000  0.3613305300000000   0.3333333300000000  0.6666666700000000  0.8613305300000000   0.3333333300000000  0.6666666700000000  0.9720027999999999   0.1740469100000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.1740469100000000  0.2500000000000000   0.8259530900000001  0.8259530900000001  0.2500000000000000   0.8259530900000001  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.8259530900000001  0.7500000000000000   0.1740469100000000  0.1740469100000000  0.7500000000000000   0.5077431200000000  0.3336243400000000  0.4430317100000000   0.6663756599999999  0.1741188100000000  0.4430317100000000   0.8258811900000000  0.4922568800000000  0.4430317100000000   0.8407854700000000  0.9997089900000000  0.3903016200000000   0.0002910100000000  0.8410764500000000  0.3903016200000000   0.1589235500000000  0.1592145300000000  0.3903016200000000   0.4922568800000000  0.6663756599999999  0.5569682899999999   0.3336243400000000  0.8258811900000000  0.5569682899999999   0.1741188100000000  0.5077431200000000  0.5569682899999999   0.1592145300000000  0.0002910100000000  0.6096983800000000   0.9997089900000000  0.1589235500000000  0.6096983800000000   0.8410764500000000  0.8407854700000000  0.6096983800000000   0.8407135700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.5073802400000000  0.5833333300000000   0.4926197600000000  0.1592864300000000  0.5833333300000000   0.4926197600000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.1592864300000000  0.0833333300000000   0.8407135700000000  0.5073802400000000  0.0833333300000000   0.1744097900000000  0.6669576699999999  0.7763650400000000   0.3330423300000000  0.5074521400000001  0.7763650400000000   0.4925478600000000  0.8255902100000000  0.7763650400000000   0.5074521400000001  0.3330423300000000  0.7236349600000000   0.6669576699999999  0.1744097900000000  0.7236349600000000   0.8255902100000000  0.4925478600000000  0.7236349600000000   0.1589235500000000  0.9997089900000000  0.8903016200000000   0.0002910100000000  0.1592145300000000  0.8903016200000000   0.8407854700000000  0.8410764500000000  0.8903016200000000   0.8258811900000000  0.3336243400000000  0.9430317100000000   0.6663756599999999  0.4922568800000000  0.9430317100000000   0.5077431200000000  0.1741188100000000  0.9430317100000000   0.5073802400000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.8407135700000000  0.9166666700000000   0.1592864300000000  0.4926197600000000  0.9166666700000000   0.1592864300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.4926197600000000  0.4166666700000000   0.5073802400000000  0.8407135700000000  0.4166666700000000   0.8410764500000000  0.0002910100000000  0.1096983800000000   0.9997089900000000  0.8407854700000000  0.1096983800000000   0.1592145300000000  0.1589235500000000  0.1096983800000000   0.1741188100000000  0.6663756599999999  0.0569682900000000   0.3336243400000000  0.5077431200000000  0.0569682900000000   0.4922568800000000  0.8258811900000000  0.0569682900000000   0.8255902100000000  0.3330423300000000  0.2236349600000000   0.6669576699999999  0.4925478600000000  0.2236349600000000   0.5074521400000001  0.1744097900000000  0.2236349600000000   0.4925478600000000  0.6669576699999999  0.2763650400000000   0.3330423300000000  0.8255902100000000  0.2763650400000000   0.1744097900000000  0.5074521400000001  0.2763650400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     1 0.000 0.000 0.000