# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1475ebd2-b476-4283-9091-235fdf79e129/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 ErSeO3F / P2_1/c (14) / materials id 556999](https://mdr.nims.go.jp/datasets/b42fbb67-a248-4e77-a93e-3b072db60947)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Er Se O F   1.0     6.5193049600000004    0.0000000000000000   -0.0256495600000000     0.0000000000000000    6.7767157999999998    0.0000000000000000    -1.0765461500000000    0.0000000000000000    6.9741836599999996 Er Se O F   4   4  12   4Direct   0.6368819000000000  0.3578426700000000  0.3239989800000000   0.6368819000000000  0.1421573300000000  0.8239989800000000   0.3631181000000000  0.8578426700000000  0.1760010200000000   0.3631181000000000  0.6421573300000001  0.6760010200000000   0.8561368400000000  0.8830761900000000  0.2925648200000000   0.8561368400000000  0.6169238100000001  0.7925648199999999   0.1438631600000000  0.3830761900000000  0.2074351800000000   0.1438631600000000  0.1169238100000000  0.7074351800000001   0.6752668300000000  0.8060799800000000  0.7839545999999999   0.6736346200000001  0.4644821000000000  0.6475768500000000   0.0161706300000000  0.6898444600000000  0.6365616599999999   0.3263653800000000  0.9644821000000000  0.8524231500000000   0.6752668300000000  0.6939200200000000  0.2839546000000000   0.9838293700000000  0.1898444600000000  0.8634383400000000   0.3247331700000000  0.3060799800000000  0.7160454000000001   0.6736346200000001  0.0355179000000000  0.1475768500000000   0.3263653800000000  0.5355179000000000  0.3524231500000000   0.3247331700000000  0.1939200200000000  0.2160454000000000   0.9838293700000000  0.3101555400000000  0.3634383400000000   0.0161706300000000  0.8101555400000000  0.1365616600000000   0.6704359600000001  0.1111588000000000  0.5243364200000000   0.6704359600000001  0.3888412000000000  0.0243364200000000   0.3295640400000000  0.8888412000000000  0.4756635800000000   0.3295640400000000  0.6111588000000000  0.9756635800000000vasp-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     3     3     3 0.000 0.000 0.000