# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d19e550c-fc13-46d6-86d4-bbec9ebda2bf/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 AlCuAsO5 / P2_1/c (14) / materials id 560271](https://mdr.nims.go.jp/datasets/88f49692-c904-4c83-92b1-fdd90345ac2e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  80</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 = 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 Cu As O   1.0     7.3269360099999998    0.0000000000000000    0.0029578200000000     0.0000000000000000   10.1968374100000005    0.0000000000000000    -1.0336119699999999    0.0000000000000000    5.5652053199999996 Al Cu As O   4   4   4  20Direct   0.8535533100000000  0.6773376600000001  0.0659712900000000   0.1464466900000000  0.3226623400000000  0.9340287100000000   0.8535533100000000  0.8226623399999999  0.5659712900000000   0.1464466900000000  0.1773376600000000  0.4340287100000000   0.4599380200000000  0.3573068300000000  0.4066944300000000   0.4599380200000000  0.1426931700000000  0.9066944299999999   0.5400619800000002  0.6426931700000000  0.5933055700000001   0.5400619800000002  0.8573068300000000  0.0933055700000000   0.2742056800000000  0.6110398600000000  0.0801806800000000   0.7257943200000000  0.1110398600000000  0.4198193200000000   0.2742056800000000  0.8889601400000000  0.5801806800000000   0.7257943200000000  0.3889601400000000  0.9198193200000000   0.9038652000000000  0.2044317700000000  0.3687651200000000   0.6201193500000000  0.4607628100000000  0.6495426799999999   0.2359524900000000  0.2225710400000000  0.7309814500000000   0.1939054900000000  0.4894025600000000  0.8871838300000000   0.7640475100000000  0.7225710400000001  0.7690185500000000   0.4327255200000000  0.8047238000000000  0.4558258600000000   0.3798806500000000  0.5392371899999999  0.3504573200000000   0.3798806500000000  0.9607628100000000  0.8504573200000000   0.5672744800000000  0.1952762000000000  0.5441741400000000   0.8060945100000000  0.5105974400000000  0.1128161700000000   0.9038652000000000  0.2955682300000000  0.8687651199999999   0.0961348000000000  0.7955682300000000  0.6312348800000001   0.4327255200000000  0.6952762000000000  0.9558258600000000   0.1939054900000000  0.0105974400000000  0.3871838300000000   0.0961348000000000  0.7044317700000000  0.1312348800000000   0.5672744800000000  0.3047238000000000  0.0441741400000000   0.7640475100000000  0.7774289599999999  0.2690185500000000   0.2359524900000000  0.2774289600000000  0.2309814500000000   0.6201193500000000  0.0392371900000000  0.1495426800000000   0.8060945100000000  0.9894025600000000  0.6128161700000000vasp-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     2     4 0.000 0.000 0.000