# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/988bf244-cdc3-4d22-993d-a6002295c765/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 AlAs(H2O3)2 / Pbca (61) / materials id 542678](https://mdr.nims.go.jp/datasets/f2d65ac2-918b-4c2a-85f5-610046e0cc05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 As O H   1.0     8.7251912199999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7473089999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0712727399999995 Al As O H   8   8  48  32Direct   0.1500762000000000  0.1829914800000000  0.1269702600000000   0.6500762000000000  0.3170085200000000  0.8730297400000000   0.8499238000000000  0.6829914800000000  0.3730297400000000   0.3499238000000000  0.8170085200000000  0.6269702600000000   0.8499238000000000  0.8170085200000000  0.8730297400000000   0.3499238000000000  0.6829914800000000  0.1269702600000000   0.1500762000000000  0.3170085200000000  0.6269702600000000   0.6500762000000000  0.1829914800000000  0.3730297400000000   0.0339153400000000  0.8654115500000000  0.1514774400000000   0.5339153400000001  0.6345884500000001  0.8485225600000000   0.9660846600000000  0.3654115500000000  0.3485225600000000   0.4660846600000000  0.1345884500000000  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0.2203887500000000  0.9532616699999999   0.5849853400000000  0.2796112500000000  0.0467383300000000   0.9150146600000000  0.7203887500000000  0.5467383300000002   0.4150146600000000  0.7796112500000000  0.4532616700000000   0.2262991500000000  0.1242810300000000  0.2940584800000000   0.7262991500000000  0.3757189700000000  0.7059415200000000   0.7737008500000000  0.6242810300000000  0.2059415200000000   0.2737008500000000  0.8757189700000000  0.7940584800000000   0.7737008500000000  0.8757189700000000  0.7059415200000000   0.2737008500000000  0.6242810300000000  0.2940584800000000   0.2262991500000000  0.3757189700000000  0.7940584800000000   0.7262991500000000  0.1242810300000000  0.2059415200000000   0.3172821800000000  0.0740083100000000  0.0561508800000000   0.8172821800000000  0.4259916900000000  0.9438491200000000   0.6827178199999999  0.5740083100000000  0.4438491200000000   0.1827178200000000  0.9259916900000000  0.5561508800000000   0.6827178199999999  0.9259916900000000  0.9438491200000000   0.1827178200000000  0.5740083100000000  0.0561508800000000   0.3172821800000000  0.4259916900000000  0.5561508800000000   0.8172821800000000  0.0740083100000000  0.4438491200000000   0.1813581500000000  0.1807330300000000  0.3702654500000000   0.6813581500000000  0.3192669700000000  0.6297345500000000   0.8186418500000000  0.6807330300000001  0.1297345500000000   0.3186418500000000  0.8192669700000000  0.8702654500000000   0.8186418500000000  0.8192669700000000  0.6297345500000000   0.3186418500000000  0.6807330300000001  0.3702654500000000   0.1813581500000000  0.3192669700000000  0.8702654500000000   0.6813581500000000  0.1807330300000000  0.1297345500000000   0.3366621700000000  0.0997529000000000  0.3125561400000000   0.8366621700000000  0.4002471000000000  0.6874438600000000   0.6633378300000000  0.5997528999999999  0.1874438600000000   0.1633378300000000  0.9002471000000000  0.8125561400000000   0.6633378300000000  0.9002471000000000  0.6874438600000000   0.1633378300000000  0.5997528999999999  0.3125561400000000   0.3366621700000000  0.4002471000000000  0.8125561400000000   0.8366621700000000  0.0997529000000000  0.1874438600000000   0.3625042100000000  0.0965937100000000  0.9693811100000000   0.8625042100000000  0.4034062900000000  0.0306188900000000   0.6374957900000000  0.5965937100000001  0.5306188900000000   0.1374957900000000  0.9034062899999999  0.4693811100000000   0.6374957900000000  0.9034062899999999  0.0306188900000000   0.1374957900000000  0.5965937100000001  0.9693811100000000   0.3625042100000000  0.4034062900000000  0.4693811100000000   0.8625042100000000  0.0965937100000000  0.5306188900000000   0.2949011300000000  0.9710551400000000  0.0662351200000000   0.7949011300000000  0.5289448600000000  0.9337648800000000   0.7050988700000000  0.4710551400000000  0.4337648800000000   0.2050988700000000  0.0289448600000000  0.5662351200000000   0.7050988700000000  0.0289448600000000  0.9337648800000000   0.2050988700000000  0.4710551400000000  0.0662351200000000   0.2949011300000000  0.5289448600000000  0.5662351200000000   0.7949011300000000  0.9710551400000000  0.4337648800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000