# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01150227-dc43-4441-80fa-a76324e75f11/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 Mg2B2O5 / P2_1/c (14) / materials id 18256](https://mdr.nims.go.jp/datasets/4131ea60-b6ea-4be4-9422-2897838935ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</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>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 B O Mg   1.0     9.2278976900000007    0.0000000000000000    0.0056830700000000     0.0000000000000000    3.1129034299999998    0.0000000000000000    -3.0834096500000001    0.0000000000000000   11.9576942000000006 B O Mg   8  20   8Direct   0.8302230400000000  0.1550832700000000  0.5603427900000000   0.1697769600000000  0.6550832700000000  0.9396572100000000   0.1697769600000000  0.8449167300000000  0.4396572100000000   0.8302230400000000  0.3449167300000000  0.0603427900000000   0.6435722600000000  0.7263968599999999  0.1592835600000000   0.3564277400000000  0.2263968600000000  0.3407164400000000   0.3564277400000000  0.2736031400000000  0.8407164400000000   0.6435722600000000  0.7736031400000000  0.6592835600000000   0.5044322000000000  0.1967510700000000  0.8622351300000000   0.4955678000000000  0.6967510699999999  0.6377648700000000   0.4955678000000000  0.8032489300000000  0.1377648700000000   0.5044322000000000  0.3032489300000000  0.3622351300000000   0.7424456100000000  0.7229704900000000  0.7618344600000000   0.2575543900000000  0.2229704900000000  0.7381655400000000   0.2575543900000000  0.2770295100000000  0.2381655400000000   0.7424456100000000  0.7770295100000000  0.2618344600000000   0.8190672100000000  0.2192985000000000  0.9530607300000000   0.1809327900000000  0.7192985000000001  0.5469392700000000   0.1809327900000000  0.7807014999999999  0.0469392700000000   0.8190672100000000  0.2807015000000000  0.4530607300000000   0.0537822100000000  0.7144235999999999  0.8476705800000000   0.9462177899999999  0.2144236000000000  0.6523294200000000   0.9462177899999999  0.2855764000000000  0.1523294200000000   0.0537822100000000  0.7855764000000001  0.3476705800000000   0.6994222800000001  0.5737683800000000  0.0691192100000000   0.3005777200000000  0.0737683800000000  0.4308807900000000   0.3005777200000000  0.4262316200000000  0.9308807900000000   0.6994222800000001  0.9262316200000000  0.5691192100000000   0.3550487700000000  0.2060074100000000  0.6053871000000000   0.6449512300000000  0.7060074100000000  0.8946129000000000   0.6449512300000000  0.7939925900000000  0.3946129000000000   0.3550487700000000  0.2939925900000000  0.1053871000000000   0.8978079500000000  0.2863845800000000  0.3138146300000000   0.1021920500000000  0.7863845800000000  0.1861853700000000   0.1021920500000000  0.7136154200000000  0.6861853700000000   0.8978079500000000  0.2136154200000000  0.8138146300000000vasp-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     6     2 0.000 0.000 0.000