# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa59b087-9d5a-499d-8f48-5e7e11a72b03/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 MgAl2O4 / R3m (160) / materials id 531530](https://mdr.nims.go.jp/datasets/2d8e9bc3-0669-4a92-a906-996e7d0ade60)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 60Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 30Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 120O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Al Mg O 1.0 5.7266905200000000 0.0000000000000000 0.0000000000000000 -2.8633452600000000 4.9594594799999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 70.2638623899999999 Al Mg O 60 30 120Direct 0.9911204900000000 0.4955602500000000 0.7999667000000000 0.5044397500000000 0.4955602500000000 0.7999667000000000 0.5044397500000000 0.0088795100000000 0.7999667000000000 0.6614194099999999 0.8307097000000000 0.7331222700000000 0.8333780900000000 0.1666219100000000 0.6668607400000000 0.0000000000000000 0.0000000000000000 0.7759212300000000 0.0000000000000000 0.0000000000000000 0.7001162900000000 0.1692903000000000 0.8307097000000000 0.7331222700000000 0.1692903000000000 0.3385805900000000 0.7331222700000000 0.3332438200000000 0.1666219100000000 0.6668607400000000 0.5003391200000000 0.4996608800000000 0.6001961900000000 0.6666666700000000 0.3333333300000000 0.6335826600000001 0.8333780900000000 0.6667561799999999 0.6668607400000000 0.9993217800000000 0.4996608800000000 0.6001961900000000 0.1691690300000000 0.8308309700000001 0.5335429100000000 0.3333333300000000 0.6666666700000000 0.5671137399999999 0.6616619400000000 0.8308309700000001 0.5335429100000000 0.5003391200000000 0.0006782200000000 0.6001961900000000 0.1691690300000000 0.3383380600000000 0.5335429100000000 0.6666666700000000 0.3333333300000000 0.5086019500000001 0.6577871600000000 0.8288935800000000 0.1333000300000000 0.1711064200000000 0.8288935800000000 0.1333000300000000 0.1711064200000000 0.3422128400000000 0.1333000300000000 0.3280860700000000 0.1640430400000000 0.0664556000000000 0.5000447600000000 0.4999552400000000 0.0001940700000000 0.6666666700000000 0.3333333300000000 0.1092545600000000 0.6666666700000000 0.3333333300000000 0.0334496200000000 0.8359569600000000 0.1640430400000000 0.0664556000000000 0.8359569600000000 0.6719139300000000 0.0664556000000000 0.9999104800000000 0.4999552400000000 0.0001940700000000 0.1670057800000000 0.8329942200000000 0.9335295299999999 0.3333333300000000 0.6666666700000000 0.9669160000000000 0.5000447600000000 0.0000895200000000 0.0001940700000000 0.6659884400000000 0.8329942200000000 0.9335295299999999 0.8358357000000000 0.1641643000000000 0.8668762400000000 0.0000000000000000 0.0000000000000000 0.9004470800000000 0.3283286000000000 0.1641643000000000 0.8668762400000000 0.1670057800000000 0.3340115600000000 0.9335295299999999 0.8358357000000000 0.6716713999999999 0.8668762400000000 0.3333333300000000 0.6666666700000000 0.8419352800000000 0.3244538200000000 0.1622269200000000 0.4666333700000000 0.8377730800000001 0.1622269200000000 0.4666333700000000 0.8377730800000001 0.6755461800000000 0.4666333700000000 0.9947527400000000 0.4973763700000000 0.3997889300000000 0.1667114300000000 0.8332885700000000 0.3335274000000000 0.3333333300000000 0.6666666700000000 0.4425879000000000 0.3333333300000000 0.6666666700000000 0.3667829500000000 0.5026236300000000 0.4973763700000000 0.3997889300000000 0.5026236300000000 0.0052472600000000 0.3997889300000000 0.6665771500000000 0.8332885700000000 0.3335274000000000 0.8336724500000000 0.1663275500000000 0.2668628600000000 0.0000000000000000 0.0000000000000000 0.3002493300000000 0.1667114300000000 0.3334228500000000 0.3335274000000000 0.3326551100000000 0.1663275500000000 0.2668628600000000 0.5025023600000000 0.4974976400000000 0.2002095800000000 0.6666666700000000 0.3333333300000000 0.2337804100000000 0.9949952700000000 0.4974976400000000 0.2002095800000000 0.8336724500000000 0.6673448900000001 0.2668628600000000 0.5025023600000000 0.0050047300000000 0.2002095800000000 0.0000000000000000 0.0000000000000000 0.1752686200000000 0.0000000000000000 0.0000000000000000 0.8242061300000000 0.6666666700000000 0.3333333300000000 0.7572581400000000 0.6666666700000000 0.3333333300000000 0.8330122600000001 0.3333333300000000 0.6666666700000000 0.6913913000000000 0.3333333300000000 0.6666666700000000 0.7658664900000001 0.0000000000000000 0.0000000000000000 0.6252186000000000 0.6666666700000000 0.3333333300000000 0.5584380200000000 0.6666666700000000 0.3333333300000000 0.7091644900000000 0.3333333300000000 0.6666666700000000 0.6418590900000001 0.0000000000000000 0.0000000000000000 0.5748538100000000 0.6666666700000000 0.3333333300000000 0.1575394600000000 0.3333333300000000 0.6666666700000000 0.0905914700000000 0.3333333300000000 0.6666666700000000 0.1663456000000000 0.0000000000000000 0.0000000000000000 0.0247246400000000 0.0000000000000000 0.0000000000000000 0.0991998200000000 0.6666666700000000 0.3333333300000000 0.9585519300000001 0.3333333300000000 0.6666666700000000 0.8917713500000000 0.3333333300000000 0.6666666700000000 0.0424978300000000 0.0000000000000000 0.0000000000000000 0.9751924199999999 0.6666666700000000 0.3333333300000000 0.9081871400000000 0.3333333300000000 0.6666666700000000 0.4908728000000000 0.0000000000000000 0.0000000000000000 0.4239248000000000 0.0000000000000000 0.0000000000000000 0.4996789300000000 0.6666666700000000 0.3333333300000000 0.3580579700000000 0.6666666700000000 0.3333333300000000 0.4325331600000000 0.3333333300000000 0.6666666700000000 0.2918852600000000 0.0000000000000000 0.0000000000000000 0.2251046800000000 0.0000000000000000 0.0000000000000000 0.3758311600000000 0.6666666700000000 0.3333333300000000 0.3085257500000000 0.3333333300000000 0.6666666700000000 0.2415204700000000 0.3611002800000000 0.1805501400000000 0.8146502700000000 0.6666666700000000 0.3333333300000000 0.7852830100000000 0.8194498600000000 0.1805501400000000 0.8146502700000000 0.8194498600000000 0.6388997199999999 0.8146502700000000 0.1735477200000000 0.3470954400000000 0.7850008900000001 0.0254747000000000 0.5127373500000000 0.7473990600000000 0.3333333300000000 0.6666666700000000 0.8156690200000000 0.3333333300000000 0.6666666700000000 0.7186191500000000 0.1735477200000000 0.8264522800000000 0.7850008900000001 0.4872626500000000 0.5127373500000000 0.7473990600000000 0.6529045600000001 0.8264522800000000 0.7850008900000001 0.4872626500000000 0.9745253000000000 0.7473990600000000 0.8541703200000000 0.7083406500000000 0.7176569300000000 0.7030465200000000 0.8515232600000000 0.6823052400000000 0.8541703200000000 0.1458296800000000 0.7176569300000000 0.0000000000000000 0.0000000000000000 0.7498902000000001 0.0000000000000000 0.0000000000000000 0.6527127100000000 0.1484767400000000 0.8515232600000000 0.6823052400000000 0.2916593500000000 0.1458296800000000 0.7176569300000000 0.1484767400000000 0.2969534800000000 0.6823052400000000 0.5183107700000000 0.0366215500000000 0.6509141500000000 0.3693721300000000 0.1846860700000000 0.6157544699999999 0.5183107700000000 0.4816892300000000 0.6509141500000000 0.8153139300000000 0.1846860700000000 0.6157544699999999 0.6666666700000000 0.3333333300000000 0.6808952800000000 0.6666666700000000 0.3333333300000000 0.5860548700000000 0.9633784500000000 0.4816892300000000 0.6509141500000000 0.8153139300000000 0.6306278700000000 0.6157544699999999 0.1843910900000000 0.3687821900000000 0.5842515900000000 0.0380670500000000 0.5190335200000000 0.5493896200000000 0.1843910900000000 0.8156089100000000 0.5842515900000000 0.3333333300000000 0.6666666700000000 0.5192434200000000 0.3333333300000000 0.6666666700000000 0.6139614500000000 0.4809664800000000 0.5190335200000000 0.5493896200000000 0.6312178100000000 0.8156089100000000 0.5842515900000000 0.4809664800000000 0.9619329500000000 0.5493896200000000 0.8364421800000000 0.6728843600000001 0.5183028300000000 0.0000000000000000 0.0000000000000000 0.5464582200000000 0.8364421800000000 0.1635578200000000 0.5183028300000000 0.3271156400000000 0.1635578200000000 0.5183028300000000 0.0277669500000000 0.5138834700000000 0.1479836000000000 0.3333333300000000 0.6666666700000000 0.1186163500000000 0.4861165300000000 0.5138834700000000 0.1479836000000000 0.4861165300000000 0.9722330500000000 0.1479836000000000 0.8402143900000000 0.6804287700000000 0.1183342200000000 0.6921413700000000 0.8460706800000000 0.0807323900000000 0.0000000000000000 0.0000000000000000 0.1490023600000000 0.0000000000000000 0.0000000000000000 0.0519524800000000 0.8402143900000000 0.1597856100000000 0.1183342200000000 0.1539293200000000 0.8460706800000000 0.0807323900000000 0.3195712300000000 0.1597856100000000 0.1183342200000000 0.1539293200000000 0.3078586300000000 0.0807323900000000 0.5208369900000001 0.0416739800000000 0.0509902600000000 0.3697131800000000 0.1848565900000000 0.0156385800000000 0.5208369900000001 0.4791630100000000 0.0509902600000000 0.6666666700000000 0.3333333300000000 0.0832235300000000 0.6666666700000000 0.3333333300000000 0.9860460500000000 0.8151434100000000 0.1848565900000000 0.0156385800000000 0.9583260200000000 0.4791630100000000 0.0509902600000000 0.8151434100000000 0.6302868200000000 0.0156385800000000 0.1849774400000000 0.3699548800000000 0.9842474900000000 0.0360388000000000 0.5180194000000000 0.9490878000000000 0.1849774400000000 0.8150225600000001 0.9842474900000000 0.4819806000000000 0.5180194000000000 0.9490878000000000 0.3333333300000000 0.6666666700000000 0.0142286100000000 0.3333333300000000 0.6666666700000000 0.9193882000000000 0.6300451200000000 0.8150225600000001 0.9842474900000000 0.4819806000000000 0.9639612000000000 0.9490878000000000 0.8510577600000000 0.7021155299999999 0.9175849200000000 0.7047337100000000 0.8523668600000001 0.8827229500000000 0.8510577600000000 0.1489422400000000 0.9175849200000000 0.0000000000000000 0.0000000000000000 0.8525767500000000 0.0000000000000000 0.0000000000000000 0.9472947800000000 0.1476331400000000 0.8523668600000001 0.8827229500000000 0.2978844700000000 0.1489422400000000 0.9175849200000000 0.1476331400000000 0.2952662900000000 0.8827229500000000 0.5031088500000001 0.0062176900000000 0.8516361700000000 0.6666666700000000 0.3333333300000000 0.8797915600000000 0.5031088500000001 0.4968911500000000 0.8516361700000000 0.9937823099999999 0.4968911500000000 0.8516361700000000 0.6944336099999999 0.8472168099999999 0.4813169400000000 0.0000000000000000 0.0000000000000000 0.4519496800000000 0.1527831900000000 0.8472168099999999 0.4813169400000000 0.1527831900000000 0.3055663900000000 0.4813169400000000 0.5068810600000000 0.0137621000000000 0.4516675500000000 0.3588080300000000 0.1794040200000000 0.4140657300000000 0.6666666700000000 0.3333333300000000 0.4823356900000000 0.6666666700000000 0.3333333300000000 0.3852858200000000 0.5068810600000000 0.4931189400000000 0.4516675500000000 0.8205959800000000 0.1794040200000000 0.4140657300000000 0.9862379000000000 0.4931189400000000 0.4516675500000000 0.8205959800000000 0.6411919699999999 0.4140657300000000 0.1875036600000000 0.3750073100000000 0.3843235900000000 0.0363798500000000 0.5181899300000000 0.3489719100000000 0.1875036600000000 0.8124963400000000 0.3843235900000000 0.3333333300000000 0.6666666700000000 0.4165568700000000 0.3333333300000000 0.6666666700000000 0.3193793800000000 0.4818100700000000 0.5181899300000000 0.3489719100000000 0.6249926900000000 0.8124963400000000 0.3843235900000000 0.4818100700000000 0.9636201500000000 0.3489719100000000 0.8516441100000001 0.7032882200000000 0.3175808200000000 0.7027054600000000 0.8513527400000001 0.2824211300000000 0.8516441100000001 0.1483558900000000 0.3175808200000000 0.1486472600000000 0.8513527400000001 0.2824211300000000 0.0000000000000000 0.0000000000000000 0.3475619400000000 0.0000000000000000 0.0000000000000000 0.2527215400000000 0.2967117800000000 0.1483558900000000 0.3175808200000000 0.1486472600000000 0.2972945400000000 0.2824211300000000 0.5177244300000000 0.0354488600000000 0.2509182600000000 0.3714003800000000 0.1857001900000000 0.2160562900000000 0.5177244300000000 0.4822755700000000 0.2509182600000000 0.6666666700000000 0.3333333300000000 0.1859100800000000 0.6666666700000000 0.3333333300000000 0.2806281100000000 0.8142998100000001 0.1857001900000000 0.2160562900000000 0.9645511400000000 0.4822755700000000 0.2509182600000000 0.8142998100000001 0.6285996200000000 0.2160562900000000 0.1697755200000000 0.3395510200000000 0.1849695000000000 0.3333333300000000 0.6666666700000000 0.2131248900000000 0.1697755200000000 0.8302244800000000 0.1849695000000000 0.6604489800000000 0.8302244800000000 0.1849695000000000vasp-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 4 4 1 0.000 0.000 0.000