# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9deee597-da8b-4aac-af0c-85f44cd189c8/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 Pr2Ta3(SeO4)2 / Pnnm (58) / materials id 6105](https://mdr.nims.go.jp/datasets/4d036fd0-7028-4c8a-8e4b-9d6106a8fc65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Se Pr Ta   1.0     9.8971543799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8161511400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6090364700000004 O Se Pr Ta  32   8   8  12Direct   0.3656183400000000  0.0507083600000000  0.5000000000000000   0.6343816600000001  0.9492916400000000  0.5000000000000000   0.8656183399999999  0.4492916400000000  0.0000000000000000   0.1343816600000000  0.5507083600000000  0.0000000000000000   0.1504751800000000  0.5494380200000000  0.5000000000000000   0.8495248200000001  0.4505619800000000  0.5000000000000000   0.6504751799999999  0.9505619800000000  0.0000000000000000   0.3495248200000000  0.0494380200000000  0.0000000000000000   0.7867588700000000  0.2742278400000000  0.7523829500000000   0.2132411300000000  0.7257721600000000  0.7523829500000000   0.2867588700000000  0.2257721600000000  0.7476170500000000   0.7132411300000000  0.7742278400000000  0.7476170500000000   0.2132411300000000  0.7257721600000000  0.2476170500000000   0.7867588700000000  0.2742278400000000  0.2476170500000000   0.1974609300000000  0.9757418800000000  0.2648335700000000   0.7132411300000000  0.7742278400000000  0.2523829500000000   0.5575865700000000  0.1024814500000000  0.7549112800000000   0.4424134300000000  0.8975185500000000  0.7549112800000000   0.0575865700000000  0.3975185500000000  0.7450887200000000   0.9424134300000000  0.6024814500000000  0.7450887200000000   0.4424134300000000  0.8975185500000000  0.2450887200000000   0.5575865700000000  0.1024814500000000  0.2450887200000000   0.9424134300000000  0.6024814500000000  0.2549112800000000   0.0575865700000000  0.3975185500000000  0.2549112800000000   0.8025390700000000  0.0242581200000000  0.7351664300000000   0.1974609300000000  0.9757418800000000  0.7351664300000000   0.3025390700000000  0.4757418800000000  0.7648335700000000   0.6974609300000000  0.5242581200000000  0.7648335700000000   0.3025390700000000  0.4757418800000000  0.2351664300000000   0.6974609300000000  0.5242581200000000  0.2351664300000000   0.8025390700000000  0.0242581200000000  0.2648335700000000   0.2867588700000000  0.2257721600000000  0.2523829500000000   0.9806585400000000  0.8350807000000000  0.5000000000000000   0.0193414600000000  0.1649193000000000  0.5000000000000000   0.4806585400000000  0.6649193000000000  0.0000000000000000   0.5193414599999999  0.3350807000000000  0.0000000000000000   0.4757668700000000  0.6384425000000000  0.5000000000000000   0.5242331300000000  0.3615575000000000  0.5000000000000000   0.9757668700000000  0.8615575000000000  0.0000000000000000   0.0242331300000000  0.1384425000000000  0.0000000000000000   0.7896435900000001  0.6563754300000000  0.0000000000000000   0.7103564099999999  0.1563754300000000  0.5000000000000000   0.2896435900000000  0.8436245700000000  0.5000000000000000   0.7275823500000000  0.1485018900000000  0.0000000000000000   0.2724176500000000  0.8514981100000000  0.0000000000000000   0.2275823500000000  0.3514981100000000  0.5000000000000000   0.2103564100000000  0.3436245700000000  0.0000000000000000   0.7724176500000000  0.6485018900000000  0.5000000000000000   0.1354654100000000  0.5837481300000000  0.2497619500000000   0.8645345900000000  0.4162518700000000  0.2497619500000000   0.6354654100000000  0.9162518700000000  0.2502380500000000   0.3645345900000000  0.0837481300000000  0.2502380500000000   0.6354654100000000  0.9162518700000000  0.7497619500000000   0.1354654100000000  0.5837481300000000  0.7502380500000000   0.8645345900000000  0.4162518700000000  0.7502380500000000   0.0000000000000000  0.0000000000000000  0.2856093100000000   0.5000000000000000  0.5000000000000000  0.2143906900000000   0.0000000000000000  0.0000000000000000  0.7143906900000000   0.5000000000000000  0.5000000000000000  0.7856093100000000   0.3645345900000000  0.0837481300000000  0.7497619500000000vasp-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     2     3 0.000 0.000 0.000