# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22d418bc-9ea8-4813-91cb-b209804e1292/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 ErPtF7 / P2_1/c (14) / materials id 18341](https://mdr.nims.go.jp/datasets/ee4e6550-2041-4a89-b11a-b0f497c75195)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <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>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Er Pt   1.0     8.6936294200000006    0.0000000000000000   -0.0124411100000000     0.0000000000000000    5.4064815299999998    0.0000000000000000    -5.4316248199999997    0.0000000000000000   10.4139205100000005 F Er Pt  28   4   4Direct   0.2957697200000000  0.5620723200000000  0.9131339700000000   0.7042302800000000  0.0620723200000000  0.5868660299999999   0.7042302800000000  0.4379276800000000  0.0868660300000000   0.2957697200000000  0.9379276800000000  0.4131339700000000   0.7239717700000000  0.5640614400000000  0.5431168100000000   0.2760282300000000  0.0640614400000000  0.9568831900000000   0.2760282300000000  0.4359385600000000  0.4568831900000000   0.7239717700000000  0.9359385600000000  0.0431168100000000   0.4771198400000000  0.2254109500000000  0.8587430200000000   0.5228801599999999  0.7254109500000000  0.6412569800000000   0.5228801599999999  0.7745890500000000  0.1412569800000000   0.4771198400000000  0.2745890500000000  0.3587430200000000   0.9797389300000000  0.2465472200000000  0.0514002400000000   0.0202610700000000  0.7465472200000001  0.4485997600000000   0.0202610700000000  0.7534527799999999  0.9485997600000000   0.9797389300000000  0.2534527800000000  0.5514002400000000   0.2760600700000000  0.0396005000000000  0.6362977200000000   0.7239399300000000  0.5396004999999999  0.8637022800000000   0.7239399300000000  0.9603995000000000  0.3637022800000000   0.2760600700000000  0.4603995000000000  0.1362977200000000   0.2541321400000000  0.9469636700000000  0.1766103200000000   0.7458678599999999  0.4469636700000000  0.3233896800000000   0.7458678599999999  0.0530363300000000  0.8233896800000000   0.2541321400000000  0.5530363300000001  0.6766103200000000   0.0322338700000000  0.5890798600000000  0.2324372300000000   0.9677661300000000  0.0890798600000000  0.2675627700000000   0.9677661300000000  0.4109201400000000  0.7675627700000001   0.0322338700000000  0.9109201400000000  0.7324372299999999   0.1857014200000000  0.2392489300000000  0.7641947000000000   0.8142985800000000  0.7392489300000000  0.7358053000000000   0.8142985800000000  0.7607510700000000  0.2358053000000000   0.1857014200000000  0.2607510700000000  0.2641947000000000   0.7283971900000000  0.2420899700000000  0.9575396500000000   0.2716028100000000  0.7420899700000000  0.5424603500000000   0.2716028100000000  0.7579100300000000  0.0424603500000000   0.7283971900000000  0.2579100300000000  0.4575396500000000vasp-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     4     2 0.000 0.000 0.000