# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d59e611-5423-4888-a08d-96a6fc21af66/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 TbK(PO3)4 / P2_1 (4) / materials id 16773](https://mdr.nims.go.jp/datasets/26172da6-c0cf-4884-abe3-0a78eb35fcff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_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 P K Tb   1.0     7.2703912700000002    0.0000000000000000   -0.0032135300000000     0.0000000000000000    8.3173399400000001    0.0000000000000000    -0.2104670500000000    0.0000000000000000    7.8866729099999997 O P K Tb  24   8   2   2Direct   0.6106563400000000  0.0564315700000000  0.0788270300000000   0.3893436600000000  0.5564315700000000  0.9211729700000000   0.0217073700000000  0.3034862000000000  0.4216618000000000   0.9782926300000000  0.8034862000000000  0.5783382000000000   0.5231511000000000  0.8430754100000000  0.8531583400000000   0.4768489000000000  0.3430754100000000  0.1468416600000000   0.5355760600000000  0.1395394100000000  0.7774885000000000   0.4644239400000000  0.6395394100000000  0.2225115000000000   0.8225355400000001  0.9849864900000000  0.8400168700000000   0.1774644600000000  0.4849864900000000  0.1599831300000000   0.9639663800000000  0.1974368300000000  0.0354566200000000   0.0360336200000000  0.6974368300000000  0.9645433800000000   0.9111296500000000  0.9972914500000000  0.3271617700000000   0.0888703500000000  0.4972914500000000  0.6728382300000000   0.6900671000000000  0.7814237600000000  0.3931337100000000   0.3099329000000000  0.2814237600000000  0.6068662899999999   0.0104362500000000  0.7099019000000000  0.2839185500000000   0.9895637500000000  0.2099019000000000  0.7160814500000000   0.8348236800000000  0.4946541000000000  0.1163950000000000   0.1651763200000000  0.9946541000000000  0.8836050000000000   0.6799234700000000  0.4761134400000000  0.4270965200000000   0.3200765300000000  0.9761134400000000  0.5729034800000000   0.4269765700000000  0.6522269400000000  0.5410785400000000   0.5730234300000000  0.1522269400000000  0.4589214600000000   0.9964720700000000  0.0980919300000000  0.8805933400000000   0.0035279300000000  0.5980919300000000  0.1194066600000000   0.6141746500000000  0.9985451200000000  0.8998338600000000   0.3858253500000000  0.4985451200000000  0.1001661400000000   0.4356780600000000  0.1238944700000000  0.5937443499999999   0.5643219400000000  0.6238944700000000  0.4062556500000000   0.0980572900000000  0.3331812700000000  0.5970642600000000   0.9019427100000000  0.8331812700000000  0.4029357400000000   0.2669695900000000  0.0637040100000000  0.2188727500000000   0.7330304100000000  0.5637040099999999  0.7811272499999999   0.2375817700000000  0.7494157800000000  0.7429992500000000   0.7624182300000000  0.2494157800000000  0.2570007500000000vasp-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     3 0.000 0.000 0.000