# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d40895fa-3b4f-46dc-a5d5-230f0a04717a/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 NaErPO4F / C2/m (12) / materials id 10935](https://mdr.nims.go.jp/datasets/1c874335-14cd-4ec5-b5c1-87b1323be9a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>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 O F Na P Er   1.0     8.8521231000000000    0.0000000000000000   -0.0010783100000000     0.0000000000000000    6.8763525799999998    0.0000000000000000    -1.7899267000000001    0.0000000000000000    6.1544578899999998 O F Na P Er  16   4   4   4   4Direct   0.6961493900000000  0.6774977700000000  0.1535637500000000   0.3038506100000000  0.6774977700000000  0.8464362500000000   0.4790407000000000  0.5000000000000000  0.2694978100000000   0.5209593000000000  0.5000000000000000  0.7305021899999999   0.7574737100000000  0.5000000000000000  0.5129378800000000   0.2425262900000000  0.5000000000000000  0.4870621200000000   0.3038506100000000  0.3225022300000000  0.8464362500000000   0.6961493900000000  0.3225022300000000  0.1535637500000000   0.1961493900000000  0.1774977700000000  0.1535637500000000   0.8038506100000000  0.1774977700000000  0.8464362500000000   0.9790407000000000  0.0000000000000000  0.2694978100000000   0.0209593000000000  0.0000000000000000  0.7305021899999999   0.2574737100000000  0.0000000000000000  0.5129378800000000   0.7425262900000000  0.0000000000000000  0.4870621200000000   0.8038506100000000  0.8225022300000000  0.8464362500000000   0.1961493900000000  0.8225022300000000  0.1535637500000000   0.9819382100000000  0.5000000000000000  0.1881127100000000   0.0180617900000000  0.5000000000000000  0.8118872900000000   0.4819382100000000  0.0000000000000000  0.1881127100000000   0.5180617900000000  0.0000000000000000  0.8118872900000000   0.0000000000000000  0.7068932700000000  0.5000000000000000   0.0000000000000000  0.2931067300000000  0.5000000000000000   0.5000000000000000  0.2068932700000000  0.5000000000000000   0.5000000000000000  0.7931067300000000  0.5000000000000000   0.6537963600000001  0.5000000000000000  0.2762501700000000   0.3462036400000000  0.5000000000000000  0.7237498300000000   0.1537963600000000  0.0000000000000000  0.2762501700000000   0.8462036400000000  0.0000000000000000  0.7237498300000000   0.2164782400000000  0.5000000000000000  0.1150256200000000   0.7835217600000000  0.5000000000000000  0.8849743800000001   0.7164782400000000  0.0000000000000000  0.1150256200000000   0.2835217600000000  0.0000000000000000  0.8849743800000001vasp-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     3     3 0.000 0.000 0.000