# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76bd22f0-52ca-4aa7-90af-09cc6ead0267/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 BaNaNd(GeO3)3 / P2_12_12_1 (19) / materials id 14353](https://mdr.nims.go.jp/datasets/803a1e34-5d29-4412-867b-d524acdc613c)

## 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>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Na Ge Ba Nd   1.0     5.8661560200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6883435999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8839158200000004 O Na Ge Ba Nd  36   4  12   4   4Direct   0.1387451500000000  0.9367790300000000  0.3245224600000000   0.6387451500000000  0.5632209699999999  0.6754775399999999   0.8612548500000000  0.4367790300000000  0.1754775400000000   0.3612548500000000  0.0632209700000000  0.8245224600000001   0.3565423600000000  0.6882467100000000  0.8838468300000000   0.8565423599999999  0.8117532900000000  0.1161531700000000   0.6434576400000001  0.1882467100000000  0.6161531700000000   0.1434576400000000  0.3117532900000000  0.3838468300000000   0.4982453600000000  0.5084228000000000  0.0280254700000000   0.9982453600000000  0.9915772000000000  0.9719745300000000   0.5017546399999999  0.0084228000000000  0.4719745300000000   0.0017546400000000  0.4915772000000000  0.5280254700000000   0.3864724500000000  0.7682121900000000  0.4392429700000000   0.8864724500000000  0.7317878099999999  0.5607570300000000   0.1199315900000000  0.8346614400000000  0.7371621600000000   0.6135275499999999  0.2682121900000000  0.0607570300000000   0.3592011800000000  0.8017628500000000  0.1166623200000000   0.8592011800000000  0.6982371500000000  0.8833376800000000   0.6407988200000000  0.3017628500000000  0.3833376800000000   0.1407988200000000  0.1982371500000000  0.6166623200000000   0.1230027600000000  0.5983033300000000  0.7110976200000000   0.6230027600000000  0.9016966700000000  0.2889023800000000   0.8769972400000000  0.0983033300000000  0.7889023800000000   0.3769972400000000  0.4016966700000000  0.2110976200000000   0.3680927200000000  0.3822635000000000  0.8105075300000000   0.8680927200000000  0.1177365000000000  0.1894924700000000   0.6319072800000001  0.8822635000000000  0.6894924700000000   0.1319072800000000  0.6177365000000000  0.3105075300000000   0.9599296500000000  0.4630508000000000  0.9343803800000000   0.4599296500000000  0.0369492000000000  0.0656196200000000   0.0400703500000000  0.9630508000000000  0.5656196200000000   0.5400703499999999  0.5369492000000000  0.4343803800000000   0.3800684100000000  0.1653385600000000  0.2371621600000000   0.8800684100000000  0.3346614400000000  0.7628378400000000   0.6199315900000000  0.6653385600000000  0.2628378400000000   0.1135275500000000  0.2317878100000000  0.9392429700000000   0.0665191700000000  0.2786072500000000  0.1153563700000000   0.5665191700000001  0.2213927500000000  0.8846436300000000   0.4334808300000000  0.7213927500000000  0.6153563700000000   0.9334808300000000  0.7786072500000000  0.3846436300000000   0.1013706800000000  0.0893167000000000  0.8842659900000001   0.6091446800000000  0.7957564600000000  0.1873502800000000   0.8908553200000000  0.2042435400000000  0.6873502800000000   0.1091446800000000  0.7042435400000000  0.8126497200000000   0.4028430200000000  0.6390753400000000  0.3605737200000000   0.9028430199999999  0.8609246600000000  0.6394262800000000   0.5971569800000001  0.1390753400000000  0.1394262800000000   0.0971569800000000  0.3609246600000000  0.8605737200000000   0.3986293200000000  0.9106833000000000  0.3842659900000000   0.8986293200000000  0.5893167000000000  0.6157340099999999   0.3908553200000000  0.2957564600000000  0.3126497200000000   0.6013706800000000  0.4106833000000000  0.1157340100000000   0.1051610100000000  0.6144235900000000  0.0814543600000000   0.6051610100000000  0.8855764100000000  0.9185456400000001   0.8948389900000000  0.1144235900000000  0.4185456400000000   0.3948389900000000  0.3855764100000000  0.5814543599999999   0.3819209900000000  0.0356233800000000  0.6426938500000000   0.8819209900000000  0.4643766200000000  0.3573061500000000   0.6180790100000000  0.5356233800000000  0.8573061500000000   0.1180790100000000  0.9643766200000000  0.1426938500000000vasp-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     2 0.000 0.000 0.000