# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80c1ecc1-6a44-48af-8cd3-548f97a18a2d/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 33302](https://mdr.nims.go.jp/datasets/96e0e258-1e6b-4d1a-b8c9-e1800abc71a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>    <rc><c>  96</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 Al Mg O   1.0     5.7247700999999998    0.0000000000000000    0.0000000000000000    -2.8623850499999999    4.9577963399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   56.2237168400000016 Al Mg O  48  24  96Direct   0.5044110800000000  0.4955889200000000  0.3749888100000000   0.5044110800000000  0.0088221700000000  0.3749888100000000   0.1692730200000000  0.8307269800000000  0.4585409300000000   0.9911778300000000  0.4955889200000000  0.3749888100000000   0.1692730200000000  0.3385460400000000  0.4585409300000000   0.0000000000000000  0.0000000000000000  0.4997675500000000   0.8335876799999999  0.1664123200000000  0.5413455300000001   0.0000000000000000  0.0000000000000000  0.4050412700000000   0.6614539600000000  0.8307269800000000  0.4585409300000000   0.8335876799999999  0.6671753800000000  0.5413455300000001   0.5025343400000000  0.4974656600000000  0.6246811900000000   0.6666666700000000  0.3333333300000000  0.5827008000000000   0.3328246200000000  0.1664123200000000  0.5413455300000001   0.5025343400000000  0.0050687000000000  0.6246811900000000   0.9949313000000000  0.4974656600000000  0.6246811900000000   0.0000000000000000  0.0000000000000000  0.6558537900000000   0.1710777500000000  0.8289222500000000  0.7083221399999999   0.1710777500000000  0.3421555000000000  0.7083221399999999   0.8359396900000000  0.1640603100000000  0.7918742700000000   0.6578444999999999  0.8289222500000000  0.7083221399999999   0.8359396900000000  0.6718793800000000  0.7918742700000000   0.6666666700000000  0.3333333300000000  0.8331008900000000   0.5002543500000001  0.4997456500000000  0.8746788599999999   0.6666666700000000  0.3333333300000000  0.7383746099999999   0.3281206200000000  0.1640603100000000  0.7918742700000000   0.5002543500000001  0.0005087100000000  0.8746788599999999   0.1692010100000000  0.8307989900000000  0.9580145300000000   0.3333333300000000  0.6666666700000000  0.9160341300000000   0.9994912900000000  0.4997456500000000  0.8746788599999999   0.1692010100000000  0.3384020300000000  0.9580145300000000   0.6615979700000000  0.8307989900000000  0.9580145300000000   0.6666666700000000  0.3333333300000000  0.9891871200000000   0.8377444199999999  0.1622555800000000  0.0416554800000000   0.8377444199999999  0.6754888299999999  0.0416554800000000   0.5026063500000000  0.4973936500000000  0.1252076000000000   0.3245111700000000  0.1622555800000000  0.0416554800000000   0.5026063500000000  0.0052127100000000  0.1252076000000000   0.3333333300000000  0.6666666700000000  0.1664342200000000   0.1669210200000000  0.8330789800000000  0.2080121900000000   0.3333333300000000  0.6666666700000000  0.0717079400000000   0.9947872900000000  0.4973936500000000  0.1252076000000000   0.1669210200000000  0.3338420500000000  0.2080121900000000   0.8358676800000000  0.1641323200000000  0.2913478600000000   0.0000000000000000  0.0000000000000000  0.2493674600000000   0.6661579500000000  0.8330789800000000  0.2080121900000000   0.8358676800000000  0.6717353600000000  0.2913478600000000   0.3282646400000000  0.1641323200000000  0.2913478600000000   0.3333333300000000  0.6666666700000000  0.3225204500000000   0.0000000000000000  0.0000000000000000  0.3446432000000000   0.6666666700000000  0.3333333300000000  0.3336836800000000   0.6666666700000000  0.3333333300000000  0.4283317800000000   0.3333333300000000  0.6666666700000000  0.4176152300000000   0.3333333300000000  0.6666666700000000  0.5107090000000001   0.0000000000000000  0.0000000000000000  0.5935386300000001   0.6666666700000000  0.3333333300000000  0.4884743400000000   0.3333333300000000  0.6666666700000000  0.5730322800000001   0.6666666700000000  0.3333333300000000  0.6779765300000000   0.3333333300000000  0.6666666700000000  0.6670170200000001   0.3333333300000000  0.6666666700000000  0.7616651200000000   0.0000000000000000  0.0000000000000000  0.7509485700000000   0.0000000000000000  0.0000000000000000  0.8440423300000000   0.6666666700000000  0.3333333300000000  0.9268719700000000   0.3333333300000000  0.6666666700000000  0.8218076700000000   0.0000000000000000  0.0000000000000000  0.9063656100000000   0.3333333300000000  0.6666666700000000  0.0113098700000000   0.0000000000000000  0.0000000000000000  0.0003503500000000   0.0000000000000000  0.0000000000000000  0.0949984500000000   0.6666666700000000  0.3333333300000000  0.0842819000000000   0.6666666700000000  0.3333333300000000  0.1773756700000000   0.3333333300000000  0.6666666700000000  0.2602053000000000   0.0000000000000000  0.0000000000000000  0.1551410000000000   0.6666666700000000  0.3333333300000000  0.2396989400000000   0.8195294200000001  0.6390588500000001  0.3566904000000000   0.6666666700000000  0.3333333300000000  0.3933719800000000   0.8195294200000001  0.1804705800000000  0.3566904000000000   0.3609411500000000  0.1804705800000000  0.3566904000000000   0.4873395700000000  0.9746791299999999  0.4407514200000000   0.6528476200000000  0.8264238100000000  0.3937689900000000   0.3333333300000000  0.6666666700000000  0.3554207400000000   0.4873395700000000  0.5126604299999999  0.4407514200000000   0.3333333300000000  0.6666666700000000  0.4767102500000000   0.1735761900000000  0.8264238100000000  0.3937689900000000   0.1735761900000000  0.3471523800000000  0.3937689900000000   0.0253208700000000  0.5126604299999999  0.4407514200000000   0.1484496000000000  0.2968991900000000  0.5221004400000000   0.2916719500000000  0.1458359800000000  0.4779330600000000   0.0000000000000000  0.0000000000000000  0.4376469700000000   0.0000000000000000  0.0000000000000000  0.5591371500000000   0.1484496000000000  0.8515504000000000  0.5221004400000000   0.8541640200000000  0.1458359800000000  0.4779330600000000   0.8541640200000000  0.7083280500000000  0.4779330600000000   0.7031008100000000  0.8515504000000000  0.5221004400000000   0.8143395600000000  0.6286791300000000  0.6049351400000000   0.9643386300000000  0.4821693200000000  0.5613216000000000   0.6666666700000000  0.3333333300000000  0.5239022700000000   0.6666666700000000  0.3333333300000000  0.6425964900000001   0.5178306800000000  0.4821693200000000  0.5613216000000000   0.8143395600000000  0.1856604400000000  0.6049351400000000   0.5178306800000000  0.0356613700000000  0.5613216000000000   0.3713208700000000  0.1856604400000000  0.6049351400000000   0.6603363400000000  0.8301681700000000  0.6438028300000000   0.3333333300000000  0.6666666700000000  0.6085758900000000   0.1698318300000000  0.8301681700000000  0.6438028300000000   0.1698318300000000  0.3396636600000000  0.6438028300000000   0.4861960900000000  0.9723921800000001  0.6900237300000001   0.3333333300000000  0.6666666700000000  0.7267053100000000   0.4861960900000000  0.5138039100000000  0.6900237300000001   0.0276078200000000  0.5138039100000000  0.6900237300000001   0.1540062400000000  0.3080124600000000  0.7740847500000000   0.3195142900000000  0.1597571400000000  0.7271023200000000   0.0000000000000000  0.0000000000000000  0.6887540700000000   0.1540062400000000  0.8459937600000000  0.7740847500000000   0.0000000000000000  0.0000000000000000  0.8100435900000000   0.8402428600000000  0.1597571400000000  0.7271023200000000   0.8402428600000000  0.6804857100000000  0.7271023200000000   0.6919875400000000  0.8459937600000000  0.7740847500000000   0.8151162600000000  0.6302325200000001  0.8554337700000000   0.9583386200000000  0.4791693100000000  0.8112663900000000   0.6666666700000000  0.3333333300000000  0.7709803100000000   0.6666666700000000  0.3333333300000000  0.8924704800000000   0.8151162600000000  0.1848837400000000  0.8554337700000000   0.5208306899999999  0.4791693100000000  0.8112663900000000   0.5208306899999999  0.0416613800000000  0.8112663900000000   0.3697674800000000  0.1848837400000000  0.8554337700000000   0.4810062300000000  0.9620124700000000  0.9382684800000000   0.6310053000000000  0.8155026500000000  0.8946549400000000   0.3333333300000000  0.6666666700000000  0.8572356000000000   0.3333333300000000  0.6666666700000000  0.9759298199999999   0.1844973500000000  0.8155026500000000  0.8946549400000000   0.4810062300000000  0.5189937700000000  0.9382684800000000   0.1844973500000000  0.3689947000000000  0.8946549400000000   0.0379875300000000  0.5189937700000000  0.9382684800000000   0.3270030100000000  0.1635015000000000  0.9771361700000000   0.0000000000000000  0.0000000000000000  0.9419092300000000   0.8364985000000000  0.1635015000000000  0.9771361700000000   0.8364985000000000  0.6729969900000000  0.9771361700000000   0.1528627600000000  0.3057255200000000  0.0233570600000000   0.0000000000000000  0.0000000000000000  0.0600386500000000   0.1528627600000000  0.8471372400000000  0.0233570600000000   0.6942744800000000  0.8471372400000000  0.0233570600000000   0.8206729000000000  0.6413458000000001  0.1074180800000000   0.9861809499999999  0.4930904800000000  0.0604356600000000   0.6666666700000000  0.3333333300000000  0.0220874000000000   0.8206729000000000  0.1793271000000000  0.1074180800000000   0.6666666700000000  0.3333333300000000  0.1433769200000000   0.5069095200000000  0.4930904800000000  0.0604356600000000   0.5069095200000000  0.0138190500000000  0.0604356600000000   0.3586542000000000  0.1793271000000000  0.1074180800000000   0.4817829300000000  0.9635658600000000  0.1887671100000000   0.6250052800000000  0.8125026500000000  0.1445997300000000   0.3333333300000000  0.6666666700000000  0.1043136400000000   0.3333333300000000  0.6666666700000000  0.2258038200000000   0.4817829300000000  0.5182170699999999  0.1887671100000000   0.1874973500000000  0.8125026500000000  0.1445997300000000   0.1874973500000000  0.3749947200000000  0.1445997300000000   0.0364341400000000  0.5182170699999999  0.1887671100000000   0.1476729000000000  0.2953458000000000  0.2716018100000000   0.2976719600000000  0.1488359900000000  0.2279882700000000   0.0000000000000000  0.0000000000000000  0.1905689400000000   0.0000000000000000  0.0000000000000000  0.3092631500000000   0.8511640100000000  0.1488359900000000  0.2279882700000000   0.1476729000000000  0.8523271000000000  0.2716018100000000   0.8511640100000000  0.7023280400000000  0.2279882700000000   0.7046542000000000  0.8523271000000000  0.2716018100000000   0.9936696699999999  0.4968348300000000  0.3104695000000000   0.6666666700000000  0.3333333300000000  0.2752425600000000   0.5031651700000002  0.4968348300000000  0.3104695000000000   0.5031651700000002  0.0063303300000000  0.3104695000000000vasp-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