# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/026ee287-3c59-42cd-821e-9b37fec350c6/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 ErSeF / Pnma (62) / materials id 27123](https://mdr.nims.go.jp/datasets/5b08163c-0fa8-44ec-a718-b7f25ce6aea5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  36</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 = 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 F Se Er   1.0     9.8356834200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9911124800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4926755000000007 F Se Er  12  12  12Direct   0.1804588700000000  0.2500000000000000  0.8040176400000000   0.8195411300000000  0.7500000000000000  0.1959823600000000   0.6804588700000000  0.2500000000000000  0.6959823600000000   0.3195411300000000  0.7500000000000000  0.3040176400000000   0.8480029200000000  0.2500000000000000  0.1269134000000000   0.1519970800000000  0.7500000000000000  0.8730865999999999   0.3480029200000000  0.2500000000000000  0.3730866000000000   0.6519970800000000  0.7500000000000000  0.6269134000000001   0.0121787800000000  0.2500000000000000  0.0349365700000000   0.9878212200000001  0.7500000000000000  0.9650634300000001   0.5121787799999999  0.2500000000000000  0.4650634300000000   0.4878212200000000  0.7500000000000000  0.5349365699999999   0.1657889600000000  0.7500000000000000  0.1607072400000000   0.8342110400000000  0.2500000000000000  0.8392927600000000   0.6657889600000000  0.7500000000000000  0.3392927600000000   0.3342110400000000  0.2500000000000000  0.6607072400000000   0.1654660600000000  0.7500000000000000  0.4855431700000000   0.8345339400000000  0.2500000000000000  0.5144568300000000   0.6654660600000000  0.7500000000000000  0.0144568300000000   0.3345339400000000  0.2500000000000000  0.9855431700000000   0.5010791400000000  0.7500000000000000  0.8213575100000000   0.4989208600000000  0.2500000000000000  0.1786424900000000   0.0010791400000000  0.7500000000000000  0.6786424900000000   0.9989208600000000  0.2500000000000000  0.3213575100000000   0.2603100700000000  0.2500000000000000  0.2612340600000000   0.7396899299999999  0.7500000000000000  0.7387659400000000   0.7603100700000001  0.2500000000000000  0.2387659400000000   0.2396899300000000  0.7500000000000000  0.7612340600000000   0.0748943800000000  0.2500000000000000  0.9192016900000000   0.9251056200000000  0.7500000000000000  0.0807983100000000   0.5748943799999999  0.2500000000000000  0.5807983100000000   0.4251056200000000  0.7500000000000000  0.4192016900000000   0.0905577300000000  0.2500000000000000  0.5835550500000000   0.9094422700000000  0.7500000000000000  0.4164449500000000   0.5905577300000000  0.2500000000000000  0.9164449500000000   0.4094422700000000  0.7500000000000000  0.0835550500000000vasp-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     2     5     1 0.000 0.000 0.000