# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cea4bbff-52b0-44af-b528-0f71a9c77cdb/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 Ca3Mg(SiO4)2 / P2_1/c (14) / materials id 558209](https://mdr.nims.go.jp/datasets/ceba2ea1-f9b5-4195-b32a-b999a2c02473)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Ca Mg Si O   1.0     9.3480027799999998    0.0000000000000000   -0.0008028500000000     0.0000000000000000    5.2860548200000004    0.0000000000000000    -0.5449630100000000    0.0000000000000000   13.2151549900000003 Ca Mg Si O  12   4   8  32Direct   0.5770843100000000  0.7415250000000000  0.9021269100000000   0.7822279700000000  0.3246689400000000  0.2422919100000000   0.7822279700000000  0.1753310600000000  0.7422919100000001   0.2177720300000000  0.6753310600000000  0.7577080899999999   0.0720848800000000  0.2301910300000000  0.9215863200000000   0.5770843100000000  0.7584750000000000  0.4021269100000000   0.2177720300000000  0.8246689400000000  0.2577080900000000   0.0720848800000000  0.2698089700000000  0.4215863200000000   0.9279151200000000  0.7698089700000000  0.0784136800000000   0.4229156900000000  0.2415250000000000  0.5978730900000000   0.4229156900000000  0.2584750000000000  0.0978730900000000   0.9279151200000000  0.7301910300000001  0.5784136799999999   0.7456561300000000  0.2598212700000000  0.9954749100000000   0.7456561300000000  0.2401787300000000  0.4954749100000000   0.2543438700000000  0.7598212700000000  0.5045250900000000   0.2543438700000000  0.7401787300000000  0.0045250900000000   0.0935855100000000  0.2256158900000000  0.6430184999999999   0.3962950800000000  0.2253561000000000  0.8674751100000000   0.9064144900000000  0.7743841100000000  0.3569815000000000   0.0935855100000000  0.2743841100000000  0.1430185000000000   0.6037049200000000  0.7253560999999999  0.6325248900000000   0.3962950800000000  0.2746439000000000  0.3674751100000000   0.9064144900000000  0.7256158900000000  0.8569815000000001   0.6037049200000000  0.7746439000000001  0.1325248900000000   0.1885998500000000  0.9708354500000000  0.6289985499999999   0.2995588400000000  0.4070607100000000  0.9395495900000000   0.7004411600000000  0.9070607100000000  0.5604504100000001   0.9347626600000000  0.8102830800000000  0.7421261500000000   0.8114001500000000  0.4708354500000000  0.8710014500000001   0.9347626600000000  0.6897169200000000  0.2421261500000000   0.8268580900000000  0.9614123300000000  0.9152967800000000   0.3989770600000000  0.1358236600000000  0.2582365200000000   0.2995588400000000  0.0929392900000000  0.4395495900000000   0.0594751300000000  0.6992725200000001  0.9233970100000000   0.8114001500000000  0.0291645500000000  0.3710014500000000   0.8268580900000000  0.5385876700000001  0.4152967800000000   0.9405248700000000  0.1992725200000000  0.5766029900000000   0.6750059300000000  0.0596503400000000  0.1263131000000000   0.0652373400000000  0.3102830800000000  0.7578738500000000   0.6010229400000000  0.8641763400000000  0.7417634799999999   0.4470722400000000  0.7882160100000000  0.0724053200000000   0.0594751300000000  0.8007274799999999  0.4233970100000000   0.5529277600000000  0.2117839900000000  0.9275946800000000   0.7004411600000000  0.5929392900000000  0.0604504100000000   0.3249940700000000  0.9403496600000000  0.8736869000000000   0.6010229400000000  0.6358236600000000  0.2417634800000000   0.1731419100000000  0.4614123300000000  0.5847032200000000   0.5529277600000000  0.2882160100000000  0.4275946800000000   0.0652373400000000  0.1897169200000000  0.2578738500000000   0.6750059300000000  0.4403496600000000  0.6263131000000000   0.3249940700000000  0.5596503400000000  0.3736869000000000   0.1885998500000000  0.5291645500000000  0.1289985500000000   0.1731419100000000  0.0385876700000000  0.0847032200000000   0.3989770600000000  0.3641763400000000  0.7582365200000000   0.9405248700000000  0.3007274800000000  0.0766029900000000   0.4470722400000000  0.7117839900000000  0.5724053200000000vasp-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     4     1 0.000 0.000 0.000