# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04bebf24-bb97-4f46-95d3-961bab10d215/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 Er3O2F5 / Pnma (62) / materials id 560114](https://mdr.nims.go.jp/datasets/3165d9e9-d320-4d33-b8f8-e25141cfc430)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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 Er O F   1.0     5.5362149799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.8450967399999989    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2812719599999998 Er O F  12   8  20Direct   0.3266853500000000  0.4026430000000000  0.0380582100000000   0.6733146500000000  0.5973570000000000  0.9619417900000000   0.1733146500000000  0.9026430000000000  0.5380582100000000   0.3266853500000000  0.0973570000000000  0.0380582100000000   0.2619064900000000  0.2500000000000000  0.4582011100000000   0.1733146500000000  0.5973570000000000  0.5380582100000000   0.2380935100000000  0.7500000000000000  0.9582011100000000   0.6733146500000000  0.9026430000000000  0.9619417900000000   0.7619064900000000  0.2500000000000000  0.0417988900000000   0.8266853500000000  0.4026430000000000  0.4619417900000000   0.8266853500000000  0.0973570000000000  0.4619417900000000   0.7380935100000000  0.7500000000000000  0.5417988899999999   0.4615608300000000  0.6685909400000001  0.7031857800000000   0.5384391700000000  0.1685909400000000  0.2968142200000000   0.9615608300000000  0.8314090600000000  0.7968142200000000   0.0384391700000000  0.1685909400000000  0.2031857800000000   0.9615608300000000  0.6685909400000001  0.7968142200000000   0.4615608300000000  0.8314090600000000  0.7031857800000000   0.0384391700000000  0.3314090600000000  0.2031857800000000   0.5384391700000000  0.3314090600000000  0.2968142200000000   0.3858818800000000  0.2500000000000000  0.8626690100000001   0.1141181200000000  0.7500000000000000  0.3626690100000000   0.1152857400000000  0.4861194300000000  0.2844358000000000   0.1655079100000000  0.3736408100000000  0.6727435700000000   0.8344920900000000  0.6263591900000001  0.3272564300000000   0.3344920900000000  0.8736408099999999  0.1727435700000000   0.1152857400000000  0.0138805700000000  0.2844358000000000   0.8847142600000000  0.5138805700000000  0.7155642000000000   0.6152857400000000  0.0138805700000000  0.2155642000000000   0.6655079100000000  0.1263591900000000  0.8272564300000000   0.8847142600000000  0.9861194300000000  0.7155642000000000   0.8858818800000000  0.2500000000000000  0.6373309899999999   0.1655079100000000  0.1263591900000000  0.6727435700000000   0.3847142600000000  0.9861194300000000  0.7844358000000000   0.3344920900000000  0.6263591900000001  0.1727435700000000   0.8344920900000000  0.8736408099999999  0.3272564300000000   0.3847142600000000  0.5138805700000000  0.7844358000000000   0.6152857400000000  0.4861194300000000  0.2155642000000000   0.6141181200000000  0.7500000000000000  0.1373309900000000   0.6655079100000000  0.3736408100000000  0.8272564300000000vasp-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     4     1     4 0.000 0.000 0.000