# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82f740eb-ad3b-4be7-b057-9b6476756aef/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 K3Sc(PO4)2 / P-3 (147) / materials id 17035](https://mdr.nims.go.jp/datasets/f9e85d28-2d03-4575-92dc-e4b9f069375b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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 P K Sc   1.0     9.4757111999999992    0.0000000000000000    0.0000000000000000    -4.7378555999999996    8.2062066100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6326756500000004 O P K Sc  24   6   9   3Direct   0.4881587400000000  0.1540150900000000  0.1996010900000000   0.8459849100000000  0.3341436700000000  0.1996010900000000   0.6658563300000000  0.5118412600000000  0.1996010900000000   0.5118412600000000  0.8459849100000000  0.8003989100000000   0.1540150900000000  0.6658563300000000  0.8003989100000000   0.3341436700000000  0.4881587400000000  0.8003989100000000   0.3377224400000000  0.8551726800000000  0.1117697300000000   0.1448273200000000  0.4825497500000000  0.1117697300000000   0.5174502500000000  0.6622775599999999  0.1117697300000000   0.6622775599999999  0.1448273200000000  0.8882302700000000   0.8551726800000000  0.5174502500000000  0.8882302700000000   0.4825497500000000  0.3377224400000000  0.8882302700000000   0.1824562700000000  0.0066062500000000  0.1585522100000000   0.9933937500000000  0.1758500200000000  0.1585522100000000   0.8241499800000001  0.8175437300000000  0.1585522100000000   0.8175437300000000  0.9933937500000000  0.8414477900000000   0.0066062500000000  0.8241499800000001  0.8414477900000000   0.1758500200000000  0.1824562700000000  0.8414477900000000   0.3666498800000000  0.3004604800000000  0.5848793500000000   0.9338105900000000  0.6333501200000000  0.5848793500000000   0.6995395200000001  0.0661894100000000  0.5848793500000000   0.6333501200000000  0.6995395200000001  0.4151206500000000   0.0661894100000000  0.3666498800000000  0.4151206500000000   0.3004604800000000  0.9338105900000000  0.4151206500000000   0.3279751900000000  0.9878984900000000  0.2244830300000000   0.0121015100000000  0.3400767000000000  0.2244830300000000   0.6599233000000000  0.6720248099999999  0.2244830300000000   0.6720248099999999  0.0121015100000000  0.7755169700000000   0.9878984900000000  0.6599233000000000  0.7755169700000000   0.3400767000000000  0.3279751900000000  0.7755169700000000   0.3345818700000000  0.0017970400000000  0.7543178500000001   0.9982029600000000  0.3327848200000000  0.7543178500000001   0.6672151800000000  0.6654181299999999  0.7543178500000001   0.6654181299999999  0.9982029600000000  0.2456821500000000   0.0017970400000000  0.6672151800000000  0.2456821500000000   0.3327848200000000  0.3345818700000000  0.2456821500000000   0.3333333300000000  0.6666666700000000  0.4956769000000000   0.6666666700000000  0.3333333300000000  0.5043231000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.9684721800000000   0.6666666700000000  0.3333333300000000  0.0315278200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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