# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59ff4d74-8bb4-4657-b2a5-6295264cdfaa/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 Tb2Ba3(PS4)4 / Pbcn (60) / materials id 554264](https://mdr.nims.go.jp/datasets/8b6efe40-c629-483e-a479-7547bea25910)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Tb Ba P S   1.0    18.9720113099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2240574800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5261242300000006 Tb Ba P S   8  12  16  64Direct   0.9262722600000000  0.3723980700000000  0.6125797900000001   0.0737277400000000  0.6276019300000000  0.3874202100000000   0.4262722600000000  0.1276019300000000  0.3874202100000000   0.5737277400000000  0.1276019300000000  0.1125797900000000   0.5737277400000000  0.8723980700000000  0.6125797900000001   0.9262722600000000  0.6276019300000000  0.1125797900000000   0.0737277400000000  0.3723980700000000  0.8874202100000000   0.4262722600000000  0.8723980700000000  0.8874202100000000   0.2723885400000000  0.2877756600000000  0.1109572100000000   0.0000000000000000  0.1181122600000000  0.2500000000000000   0.2276114600000000  0.2122243400000000  0.6109572100000000   0.5000000000000000  0.6181122600000000  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0.1827300700000000  0.3313874200000000   0.1696941300000000  0.5062892400000000  0.0129085800000000   0.0307647900000000  0.8810031100000000  0.4147004800000000   0.4692352100000000  0.3810031100000000  0.4147004800000000   0.1933063400000000  0.2079933100000000  0.8869295699999999   0.1506855100000000  0.8807113600000001  0.8932681400000000   0.6467987500000000  0.5679304100000000  0.3850286400000000   0.1467987500000000  0.0679304100000000  0.1149713600000000   0.8532012500000000  0.9320695900000000  0.8850286400000000   0.6467987500000000  0.4320695900000000  0.8850286400000000   0.6506855100000000  0.6192886399999999  0.1067318600000000   0.3303058700000000  0.9937107600000000  0.5129085799999999   0.4692352100000000  0.6189968900000000  0.9147004800000000   0.9692352100000000  0.8810031100000000  0.0852995200000000   0.0684907200000000  0.6827300700000001  0.1686125800000000   0.3532012500000000  0.4320695900000000  0.6149713600000000   0.3066936600000000  0.2920066900000000  0.3869295700000000   0.1933063400000000  0.7920066900000000  0.3869295700000000   0.5155503800000000  0.8871874399999999  0.4009112000000000   0.9315092800000000  0.6827300700000001  0.3313874200000000   0.4315092800000000  0.1827300700000000  0.1686125800000000   0.6933063400000000  0.7079933100000000  0.6130704300000001   0.1696941300000000  0.4937107600000000  0.5129085799999999   0.6696941300000000  0.9937107600000000  0.9870914200000001   0.4844496200000000  0.1128125600000000  0.5990888000000000   0.0155503800000000  0.6128125600000001  0.5990888000000000   0.3471769000000000  0.0664738500000000  0.7714073100000001   0.8303058700000000  0.5062892400000000  0.4870914200000000   0.9692352100000000  0.1189968900000000  0.5852995200000000   0.0307647900000000  0.1189968900000000  0.9147004800000000   0.5155503800000000  0.1128125600000000  0.9009112000000000   0.1506855100000000  0.1192886400000000  0.3932681400000000   0.8471769000000000  0.4335261500000000  0.2285926900000000   0.8493144900000000  0.8807113600000001  0.6067318600000000   0.8066936600000000  0.2079933100000000  0.6130704300000001   0.4315092800000000  0.8172699300000000  0.6686125800000000   0.3471769000000000  0.9335261500000001  0.2714073100000000   0.9844496200000000  0.3871874400000000  0.4009112000000000   0.6696941300000000  0.0062892400000000  0.4870914200000000   0.5307647900000000  0.3810031100000000  0.0852995200000000   0.8303058700000000  0.4937107600000000  0.9870914200000001   0.1467987500000000  0.9320695900000000  0.6149713600000000   0.0684907200000000  0.3172699300000000  0.6686125800000000   0.0155503800000000  0.3871874400000000  0.0990888000000000   0.5307647900000000  0.6189968900000000  0.5852995200000000   0.9844496200000000  0.6128125600000001  0.9009112000000000   0.6933063400000000  0.2920066900000000  0.1130704300000000   0.3532012500000000  0.5679304100000000  0.1149713600000000   0.1528231000000000  0.4335261500000000  0.2714073100000000   0.6528231000000000  0.0664738500000000  0.7285926899999999   0.8493144900000000  0.1192886400000000  0.1067318600000000   0.8532012500000000  0.0679304100000000  0.3850286400000000   0.3493144900000000  0.3807113600000000  0.8932681400000000   0.8066936600000000  0.7920066900000000  0.1130704300000000   0.9315092800000000  0.3172699300000000  0.8313874200000000   0.5684907200000000  0.8172699300000000  0.8313874200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     2     2 0.000 0.000 0.000