# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45a0ff91-cf94-45c4-9043-0f42d555358c/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 CsEr3Se5 / Pnma (62) / materials id 17410](https://mdr.nims.go.jp/datasets/995b297c-0459-4cac-a6b7-0372b3e185e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Se Cs Er   1.0    21.6809219700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0529978000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1957742899999992 Se Cs Er  20   4  12Direct   0.5697383300000001  0.2500000000000000  0.9476897000000000   0.4302616700000000  0.7500000000000000  0.0523103000000000   0.9302616700000000  0.7500000000000000  0.4476897000000000   0.0697383300000000  0.2500000000000000  0.5523103000000000   0.9539926300000000  0.7500000000000000  0.7653221200000000   0.0460073700000000  0.2500000000000000  0.2346778800000000   0.5460073700000000  0.2500000000000000  0.2653221200000000   0.4539926300000000  0.7500000000000000  0.7346778800000000   0.8274211300000001  0.2500000000000000  0.9535407900000000   0.1725788700000000  0.7500000000000000  0.0464592100000000   0.6725788699999999  0.7500000000000000  0.4535407900000000   0.3274211300000000  0.2500000000000000  0.5464592100000000   0.6854681899999999  0.7500000000000000  0.1291493600000000   0.3145318100000000  0.2500000000000000  0.8708506400000000   0.8145318100000000  0.2500000000000000  0.6291493600000000   0.1854681900000000  0.7500000000000000  0.3708506400000000   0.1982460600000000  0.7500000000000000  0.6919760300000000   0.8017539400000000  0.2500000000000000  0.3080239700000000   0.3017539400000000  0.2500000000000000  0.1919760300000000   0.6982460600000000  0.7500000000000000  0.8080239700000000   0.0929856700000000  0.2500000000000000  0.8495784700000000   0.9070143300000000  0.7500000000000000  0.1504215300000000   0.4070143300000000  0.7500000000000000  0.3495784700000000   0.5929856700000000  0.2500000000000000  0.6504215300000000   0.8265731400000000  0.7500000000000000  0.7998104699999999   0.1734268600000000  0.2500000000000000  0.2001895300000000   0.6734268600000000  0.2500000000000000  0.2998104700000000   0.3265731400000000  0.7500000000000000  0.7001895300000001   0.6990749800000000  0.2500000000000000  0.9606424900000000   0.3009250200000000  0.7500000000000000  0.0393575100000000   0.8009250200000000  0.7500000000000000  0.4606424900000000   0.1990749800000000  0.2500000000000000  0.5393575100000000   0.0539365000000000  0.7500000000000000  0.3916593100000000   0.9460634999999999  0.2500000000000000  0.6083406900000000   0.4460635000000000  0.2500000000000000  0.8916593100000000   0.5539365000000001  0.7500000000000000  0.1083406900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     5     2 0.000 0.000 0.000