# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3206e575-7c89-4c09-89e3-9eee025dccd4/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 Mg3(PO4)2 / P2_1/c (14) / materials id 14396](https://mdr.nims.go.jp/datasets/96beeb26-4eca-45a8-a72b-4dde15965029)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 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>  24</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 O Mg P   1.0     5.0965758900000004    0.0000000000000000   -0.0107952300000000     0.0000000000000000    8.2440499599999999    0.0000000000000000    -4.5445081299999996    0.0000000000000000    7.6169008299999996 O Mg P  16   6   4Direct   0.6919897800000000  0.4252216500000000  0.1442289800000000   0.3080102200000000  0.9252216500000000  0.3557710200000000   0.3080102200000000  0.5747783500000000  0.8557710199999999   0.6919897800000000  0.0747783500000000  0.6442289800000001   0.6821432500000000  0.1354173400000000  0.2386343000000000   0.3178567500000000  0.6354173400000001  0.2613657000000000   0.3178567500000000  0.8645826599999999  0.7613657000000000   0.6821432500000000  0.3645826600000000  0.7386343000000000   0.1834752000000000  0.3016944700000000  0.3768985500000000   0.8165248000000001  0.8016944699999999  0.1231014500000000   0.7587807400000000  0.1448923600000000  0.9412488600000000   0.2412192600000000  0.6448923600000001  0.5587511400000000   0.2412192600000000  0.8551076399999999  0.0587511400000000   0.7587807400000000  0.3551076400000000  0.4412488600000000   0.1834752000000000  0.1983055300000000  0.8768985499999999   0.8165248000000001  0.6983055300000001  0.6231014500000001   0.4874158400000000  0.1437138500000000  0.3916915400000000   0.5125841600000001  0.6437138499999999  0.1083084600000000   0.5125841600000001  0.8562861500000000  0.6083084599999999   0.4874158400000000  0.3562861500000000  0.8916915400000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8359469400000000  0.1949591300000000  0.8004875800000000   0.1640530600000000  0.6949591300000000  0.6995124200000000   0.1640530600000000  0.8050408700000000  0.1995124200000000   0.8359469400000000  0.3050408700000000  0.3004875800000000vasp-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     5     2     3 0.000 0.000 0.000