# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8a6ac35-fd50-46af-9e78-9ee8c7122cf5/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 CaMgAsO4F / Cc (9) / materials id 558016](https://mdr.nims.go.jp/datasets/1d43c696-37d3-4315-a3f8-f47a23eacf75)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Ca Mg As O F   1.0     6.6921035699999996    0.0000000000000000    0.0046711100000000     0.0000000000000000    8.9411314900000001    0.0000000000000000    -2.8251901099999999    0.0000000000000000    6.4797193399999999 Ca Mg As O F   4   4   4  16   4Direct   0.4964402300000000  0.6672487600000000  0.2490042700000000   0.9964402300000000  0.8327512200000000  0.7490043100000000   0.9964402300000000  0.1672487800000000  0.2490043100000000   0.4964402300000000  0.3327512400000000  0.7490042700000000   0.9964361200000000  0.5000025100000001  0.9990274500000000   0.9964361200000000  0.4999974900000000  0.4990274500000000   0.4964361500000000  0.0000025000000000  0.9990274400000000   0.4964361500000000  0.9999975000000000  0.4990274400000000   0.4964387600000000  0.6785447800000000  0.7490267600000000   0.9964387500000000  0.8214549400000000  0.2490267500000000   0.9964387500000000  0.1785450600000000  0.7490267500000001   0.4964387600000000  0.3214552200000000  0.2490267600000000   0.8179039100000001  0.9390532700000001  0.0744201100000000   0.6112250000000000  0.7849567800000000  0.6194748200000000   0.3816560200000000  0.7849585600000000  0.8785801000000000   0.6749663299999999  0.5609471500000001  0.9236412200000000   0.1112250500000000  0.7150432200000000  0.1194748000000000   0.8816559900000001  0.7150414600000000  0.3785801800000000   0.8179039100000001  0.0609467300000000  0.5744201099999999   0.6749663299999999  0.4390528500000000  0.4236412200000000   0.3179041300000000  0.4390531100000000  0.0744202400000000   0.1112250500000000  0.2849567800000000  0.6194748000000000   0.8816559900000001  0.2849585400000000  0.8785801800000000   0.1749666600000000  0.0609469900000000  0.9236414900000000   0.6112250000000000  0.2150432200000000  0.1194748200000000   0.3816560200000000  0.2150414400000000  0.3785801000000000   0.3179041300000000  0.5609468900000000  0.5744202400000000   0.1749666600000000  0.9390530100000000  0.4236414900000000   0.9964333100000000  0.5839751600000000  0.7490250300000000   0.4964333300000000  0.9160248600000001  0.2490250200000000   0.4964333300000000  0.0839751400000000  0.7490250199999999   0.9964333100000000  0.4160248400000000  0.2490250300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     3 0.000 0.000 0.000