# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9d7d46e-2897-4fb7-b0a1-e555b5d01352/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 Al(HO)3 / P2_1/c (14) / materials id 27540](https://mdr.nims.go.jp/datasets/92db2ef0-57c8-49bb-b91b-e57d607f1231)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 H O Al   1.0     8.6522167799999998    0.0000000000000000    0.0191429300000000     0.0000000000000000    4.9982682399999998    0.0000000000000000    -8.2914372499999995    0.0000000000000000    9.4285945699999996 H O Al  24  24   8Direct   0.9699905400000000  0.6478805100000000  0.2867085500000000   0.0300094600000000  0.1478805100000000  0.2132914500000000   0.0300094600000000  0.3521194900000000  0.7132914500000000   0.9699905400000000  0.8521194900000000  0.7867085500000000   0.4896437600000000  0.2306632400000000  0.2859000900000000   0.5103562400000000  0.7306632399999999  0.2140999100000000   0.5103562400000000  0.7693367600000001  0.7140999100000001   0.4896437600000000  0.2693367600000000  0.7859000899999999   0.0546413500000000  0.6727476100000001  0.6116260499999999   0.9453586500000000  0.1727476100000000  0.8883739500000000   0.2848638500000000  0.6185296600000000  0.2875928500000000   0.7151361500000000  0.1185296600000000  0.2124071500000000   0.7151361500000000  0.3814703400000000  0.7124071500000000   0.2848638500000000  0.8814703400000000  0.7875928500000000   0.3204289000000000  0.0254524100000000  0.3980102000000000   0.6795711000000000  0.5254524100000000  0.1019898000000000   0.6795711000000000  0.9745475900000000  0.6019898000000000   0.3204289000000000  0.4745475900000000  0.8980102000000000   0.7984771600000000  0.6399304299999999  0.3771953800000000   0.2015228400000000  0.1399304300000000  0.1228046200000000   0.2015228400000000  0.3600695700000000  0.6228046199999999   0.7984771600000000  0.8600695700000001  0.8771953800000000   0.9453586500000000  0.3272523900000000  0.3883739500000000   0.0546413500000000  0.8272523899999999  0.1116260500000000   0.5915289000000000  0.2734028400000000  0.8918939500000000   0.4084711000000000  0.7734028400000000  0.6081060500000000   0.4084711000000000  0.7265971600000001  0.1081060500000000   0.5915289000000000  0.2265971600000000  0.3918939500000000   0.0625987100000000  0.8686212900000000  0.8928975600000000   0.9374012899999999  0.3686212900000000  0.6071024400000000   0.9374012899999999  0.1313787100000000  0.1071024400000000   0.0625987100000000  0.6313787100000000  0.3928975600000000   0.0905149400000000  0.8613385500000000  0.6095991500000000   0.9094850600000000  0.3613385500000000  0.8904008500000000   0.3872681700000000  0.6410072300000000  0.3928413500000000   0.6127318300000000  0.1410072300000000  0.1071586500000000   0.6127318300000000  0.3589927700000000  0.6071586500000000   0.3872681700000000  0.8589927700000000  0.8928413500000000   0.2223423100000000  0.1401174500000000  0.3932037600000000   0.7776576900000001  0.6401174500000000  0.1067962400000000   0.7776576900000001  0.8598825500000000  0.6067962400000000   0.2223423100000000  0.3598825500000000  0.8932037600000000   0.7048610700000000  0.7260265900000000  0.3855389100000000   0.2951389300000000  0.2260265900000000  0.1144610900000000   0.2951389300000000  0.2739734100000000  0.6144610900000000   0.7048610700000000  0.7739734100000000  0.8855389100000000   0.9094850600000000  0.1386614500000000  0.3904008500000000   0.0905149400000000  0.6386614500000001  0.1095991500000000   0.6619161900000000  0.5332899200000000  0.4981016800000000   0.3380838100000000  0.0332899200000000  0.0018983200000000   0.3380838100000000  0.4667100800000000  0.5018983200000000   0.6619161900000000  0.9667100800000000  0.9981016800000000   0.8324915900000001  0.0423793500000000  0.4982625500000000   0.1675084100000000  0.5423793500000000  0.0017374500000000   0.1675084100000000  0.9576206500000000  0.5017374500000000   0.8324915900000001  0.4576206500000000  0.9982625500000000vasp-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     3     4     2 0.000 0.000 0.000