# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a46d0454-e531-4b08-b327-e726ec35bf1f/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 Nd4Au2O9 / Pbcn (60) / materials id 3374](https://mdr.nims.go.jp/datasets/df86a0fd-6f3c-4799-b079-798009a18bc8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 O Nd Au   1.0    11.8735220500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1137864700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9134693899999995 O Nd Au  36  16   8Direct   0.6163178200000000  0.0579254000000000  0.9462812300000000   0.3836821800000000  0.0579254000000000  0.5537187700000000   0.8836821800000000  0.4420746000000000  0.4462812300000000   0.1163178200000000  0.4420746000000000  0.0537187700000000   0.3836821800000000  0.9420746000000000  0.0537187700000000   0.6163178200000000  0.9420746000000000  0.4462812300000000   0.1163178200000000  0.5579254000000000  0.5537187700000000   0.8836821800000000  0.5579254000000000  0.9462812300000000   0.8365787400000000  0.0603708000000000  0.8527328600000000   0.1634212600000000  0.0603708000000000  0.6472671400000001   0.6634212600000000  0.4396292000000000  0.3527328600000000   0.3365787400000000  0.4396292000000000  0.1472671400000000   0.1634212600000000  0.9396291999999999  0.1472671400000000   0.8365787400000000  0.9396291999999999  0.3527328600000000   0.8024546100000001  0.3762447700000000  0.6576841700000000   0.3365787400000000  0.5603708000000001  0.6472671400000001   0.5770247800000000  0.3857987100000000  0.5882607100000000   0.4229752200000000  0.3857987100000000  0.9117392900000000   0.9229752200000000  0.1142012900000000  0.0882607100000000   0.0770247800000000  0.1142012900000000  0.4117392900000000   0.4229752200000000  0.6142012900000000  0.4117392900000000   0.5770247800000000  0.6142012900000000  0.0882607100000000   0.0770247800000000  0.8857987100000000  0.9117392900000000   0.9229752200000000  0.8857987100000000  0.5882607100000000   0.5000000000000000  0.9759992100000000  0.7500000000000000   0.0000000000000000  0.5240007900000000  0.2500000000000000   0.5000000000000000  0.0240007900000000  0.2500000000000000   0.0000000000000000  0.4759992100000000  0.7500000000000000   0.6975453899999999  0.8762447700000000  0.6576841700000000   0.3024546100000000  0.8762447700000000  0.8423158300000000   0.8024546100000001  0.6237552300000000  0.1576841700000000   0.1975453900000000  0.6237552300000000  0.3423158300000000   0.3024546100000000  0.1237552300000000  0.3423158300000000   0.6975453899999999  0.1237552300000000  0.1576841700000000   0.1975453900000000  0.3762447700000000  0.8423158300000000   0.6634212600000000  0.5603708000000001  0.8527328600000000   0.9878360500000000  0.2576466100000000  0.5892998199999999   0.0121639500000000  0.2576466100000000  0.9107001800000000   0.5121639499999999  0.2423533900000000  0.0892998200000000   0.4878360500000000  0.2423533900000000  0.4107001800000000   0.0121639500000000  0.7423533900000000  0.4107001800000000   0.9878360500000000  0.7423533900000000  0.0892998200000000   0.4878360500000000  0.7576466100000000  0.9107001800000000   0.5121639499999999  0.7576466100000000  0.5892998199999999   0.6593659000000001  0.1982421400000000  0.7645245200000000   0.3406341000000000  0.1982421400000000  0.7354754800000001   0.8406340999999999  0.3017578600000000  0.2645245200000000   0.1593659000000000  0.3017578600000000  0.2354754800000000   0.3406341000000000  0.8017578599999999  0.2354754800000000   0.6593659000000001  0.8017578599999999  0.2645245200000000   0.1593659000000000  0.6982421400000001  0.7354754800000001   0.8406340999999999  0.6982421400000001  0.7645245200000000   0.7281248700000000  0.4192162300000000  0.5107690400000000   0.2718751300000000  0.4192162300000000  0.9892309600000000   0.7718751300000000  0.0807837700000000  0.0107690400000000   0.2281248700000000  0.0807837700000000  0.4892309600000000   0.2718751300000000  0.5807837700000000  0.4892309600000000   0.7281248700000000  0.5807837700000000  0.0107690400000000   0.2281248700000000  0.9192162300000000  0.9892309600000000   0.7718751300000000  0.9192162300000000  0.5107690400000000vasp-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     3     2 0.000 0.000 0.000