# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3d1d81a-3f3e-441f-871d-d86ba17e3c13/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 Mg3P2 / Ia-3 (206) / materials id 2514](https://mdr.nims.go.jp/datasets/7bd5d3c7-fd8b-499d-a66a-9ac7758dd128)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</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 Mg P   1.0    11.9847928899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9847928899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9847928899999996 Mg P  48  32Direct   0.8532029000000000  0.8798332200000000  0.1131948900000000   0.1201667800000000  0.6131948899999999  0.6467971000000000   0.8868051100000000  0.6467971000000000  0.8798332200000000   0.8798332200000000  0.8868051100000000  0.6467971000000000   0.8868051100000000  0.3532029000000000  0.6201667799999999   0.8798332200000000  0.1131948900000000  0.8532029000000000   0.1131948900000000  0.8532029000000000  0.8798332200000000   0.1131948900000000  0.1467971000000000  0.6201667799999999   0.1201667800000000  0.3868051100000000  0.8532029000000000   0.6467971000000000  0.8798332200000000  0.8868051100000000   0.3532029000000000  0.6201667799999999  0.8868051100000000   0.1467971000000000  0.6201667799999999  0.1131948900000000   0.6467971000000000  0.6201667799999999  0.3868051100000000   0.3798332200000000  0.8868051100000000  0.8532029000000000   0.6131948899999999  0.8532029000000000  0.6201667799999999   0.6201667799999999  0.6131948899999999  0.8532029000000000   0.6131948899999999  0.1467971000000000  0.8798332200000000   0.6201667799999999  0.3868051100000000  0.6467971000000000   0.3868051100000000  0.6467971000000000  0.6201667799999999   0.3868051100000000  0.3532029000000000  0.8798332200000000   0.3798332200000000  0.1131948900000000  0.6467971000000000   0.8532029000000000  0.6201667799999999  0.6131948899999999   0.1467971000000000  0.8798332200000000  0.6131948899999999   0.3532029000000000  0.8798332200000000  0.3868051100000000   0.3532029000000000  0.3798332200000000  0.6131948899999999   0.6201667799999999  0.1131948900000000  0.1467971000000000   0.3868051100000000  0.1467971000000000  0.3798332200000000   0.3798332200000000  0.3868051100000000  0.1467971000000000   0.3868051100000000  0.8532029000000000  0.1201667800000000   0.3798332200000000  0.6131948899999999  0.3532029000000000   0.6131948899999999  0.3532029000000000  0.3798332200000000   0.6131948899999999  0.6467971000000000  0.1201667800000000   0.6201667799999999  0.8868051100000000  0.3532029000000000   0.1467971000000000  0.3798332200000000  0.3868051100000000   0.8532029000000000  0.1201667800000000  0.3868051100000000   0.6467971000000000  0.1201667800000000  0.6131948899999999   0.1467971000000000  0.1201667800000000  0.8868051100000000   0.8798332200000000  0.3868051100000000  0.3532029000000000   0.1131948900000000  0.3532029000000000  0.1201667800000000   0.1201667800000000  0.1131948900000000  0.3532029000000000   0.1131948900000000  0.6467971000000000  0.3798332200000000   0.1201667800000000  0.8868051100000000  0.1467971000000000   0.8868051100000000  0.1467971000000000  0.1201667800000000   0.8868051100000000  0.8532029000000000  0.3798332200000000   0.8798332200000000  0.6131948899999999  0.1467971000000000   0.3532029000000000  0.1201667800000000  0.1131948900000000   0.6467971000000000  0.3798332200000000  0.1131948900000000   0.8532029000000000  0.3798332200000000  0.8868051100000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.5244848200000001   0.2500000000000000  0.0244848200000000  0.5000000000000000   0.4755151800000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.9755151800000000  0.0000000000000000   0.0244848200000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.4755151800000000   0.5000000000000000  0.7500000000000000  0.9755151800000000   0.2500000000000000  0.4755151800000000  0.0000000000000000   0.0244848200000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.5244848200000001  0.5000000000000000   0.4755151800000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.0244848200000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.0244848200000000   0.7500000000000000  0.5244848200000001  0.0000000000000000   0.9755151800000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.4755151800000000  0.5000000000000000   0.5244848200000001  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.9755151800000000   0.0000000000000000  0.2500000000000000  0.4755151800000000   0.7500000000000000  0.9755151800000000  0.5000000000000000   0.5244848200000001  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0244848200000000  0.0000000000000000   0.9755151800000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.5244848200000001vasp-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     2     2     2 0.000 0.000 0.000