# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4276b6b-bd25-4f0b-a8bf-c7299cf3c235/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 Ba3Mg(SiO4)2 / P-3 (147) / materials id 556703](https://mdr.nims.go.jp/datasets/b768394d-8c45-4253-8931-83c7a2a63577)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ba Mg Si O   1.0     9.7202309000000007    0.0000000000000000    0.0000000000000000    -4.8601154700000002    8.4179668700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2729909599999996 Ba Mg Si O   9   3   6  24Direct   0.3320171900000000  0.9979716700000000  0.1788038000000000   0.0020283300000000  0.3340455300000000  0.1788038000000000   0.3340455300000000  0.3320171900000000  0.8211961999999999   0.9979716700000000  0.6659544700000000  0.8211961999999999   0.6666666700000000  0.3333333300000000  0.4912557900000000   0.6679828100000000  0.0020283300000000  0.8211961999999999   0.6659544700000000  0.6679828100000000  0.1788038000000000   0.3333333300000000  0.6666666700000000  0.5087442099999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.9810564600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0189435400000000   0.6619549000000000  0.6716135100000000  0.7409953800000000   0.0096586000000000  0.3380451000000000  0.7409953800000000   0.3283864900000000  0.9903414000000000  0.7409953800000000   0.3380451000000000  0.3283864900000000  0.2590046200000000   0.6716135100000000  0.0096586000000000  0.2590046200000000   0.9903414000000000  0.6619549000000000  0.2590046200000000   0.5088357000000000  0.6653775100000000  0.8516422700000000   0.0014117300000000  0.8263438800000000  0.1760438100000000   0.1750678700000000  0.0014117300000000  0.8239561900000000   0.3039112300000000  0.9458120400000000  0.5247584599999999   0.6653775100000000  0.1565418100000000  0.1483577300000000   0.8434581900000000  0.5088357000000000  0.1483577300000000   0.1565418100000000  0.4911643000000000  0.8516422700000000   0.3580992000000000  0.3039112300000000  0.4752415400000000   0.8263438800000000  0.8249321300000000  0.8239561900000000   0.9985882699999999  0.1736561200000000  0.8239561900000000   0.9458120400000000  0.6419007999999999  0.4752415400000000   0.4915536500000000  0.1569760700000000  0.7977130400000000   0.6960887700000000  0.0541879600000000  0.4752415400000000   0.8249321300000000  0.9985882699999999  0.1760438100000000   0.5084463500000000  0.8430239300000000  0.2022869600000000   0.4911643000000000  0.3346224900000000  0.1483577300000000   0.6654224399999999  0.5084463500000000  0.7977130400000000   0.0541879600000000  0.3580992000000000  0.5247584599999999   0.1569760700000000  0.6654224399999999  0.2022869600000000   0.3346224900000000  0.8434581900000000  0.8516422700000000   0.8430239300000000  0.3345775600000000  0.7977130400000000   0.6419007999999999  0.6960887700000000  0.5247584599999999   0.3345775600000000  0.4915536500000000  0.2022869600000000   0.1736561200000000  0.1750678700000000  0.1760438100000000vasp-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     3 0.000 0.000 0.000