# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d2238b6-fd19-4c51-9a3e-764a2c140f95/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 K2Th(PSe3)3 / P2_1/c (14) / materials id 568203](https://mdr.nims.go.jp/datasets/7fd66469-92f4-4aa8-b8bb-a5aed9315ed4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 K Th P Se   1.0    10.3092296399999999    0.0000000000000000   -0.0288338400000000     0.0000000000000000    7.7591811399999999    0.0000000000000000    -8.9634488399999999    0.0000000000000000   20.4781464399999997 K Th P Se   8   4  12  36Direct   0.7535588200000000  0.4193305700000000  0.9981194900000000   0.5598657000000000  0.9013502500000000  0.8249447500000000   0.2464411800000000  0.5806694299999999  0.0018805100000000   0.7535588200000000  0.0806694300000000  0.4981194900000000   0.4401343000000000  0.0986497500000000  0.1750552500000000   0.2464411800000000  0.9193305700000000  0.5018805100000000   0.5598657000000000  0.5986497500000000  0.3249447500000000   0.4401343000000000  0.4013502500000000  0.6750552500000000   0.1030423800000000  0.4112405800000000  0.3542589600000000   0.8969576200000000  0.5887594199999999  0.6457410400000000   0.8969576200000000  0.9112405800000000  0.1457410400000000   0.1030423800000000  0.0887594200000000  0.8542589600000000   0.6166098799999999  0.8716979400000000  0.6595101600000000   0.3833901200000000  0.1283020600000000  0.3404898400000000   0.0701874600000000  0.1145767400000000  0.0140873900000000   0.9298125400000000  0.6145767400000000  0.4859126100000000   0.2234611800000000  0.9136513500000000  0.3072197500000000   0.7765388200000000  0.0863486500000000  0.6927802500000000   0.3833901200000000  0.3716979400000000  0.8404898400000000   0.7765388200000000  0.4136513500000000  0.1927802500000000   0.9298125400000000  0.8854232600000000  0.9859126100000000   0.6166098799999999  0.6283020600000000  0.1595101600000000   0.2234611800000000  0.5863486500000000  0.8072197500000000   0.0701874600000000  0.3854232600000000  0.5140873900000000   0.7895445400000000  0.1808094900000000  0.7875398700000000   0.0184306600000000  0.0474616400000000  0.2913802500000000   0.3690170000000000  0.2784743100000000  0.9321222200000000   0.2742899200000000  0.3339860700000000  0.2711884400000000   0.5784346400000000  0.0321947200000000  0.3400826300000000   0.6997995900000000  0.2192946400000000  0.1142837900000000   0.9236629500000000  0.7013184200000000  0.3918931100000000   0.9236629500000000  0.7986815800000000  0.8918931100000000   0.2104554600000000  0.6808094900000000  0.7124601300000000   0.0763370500000000  0.2986815800000000  0.6081068900000000   0.7257100800000000  0.8339860700000000  0.2288115600000000   0.4215653600000000  0.5321947200000000  0.1599173700000000   0.0213399600000000  0.7011714600000001  0.0672576700000000   0.7351787800000000  0.5202422900000000  0.4933613200000000   0.7351787800000000  0.9797577100000000  0.9933613200000000   0.9786600400000000  0.2988285400000000  0.9327423300000000   0.7895445400000000  0.3191905100000000  0.2875398700000000   0.5784346400000000  0.4678052800000000  0.8400826299999999   0.3690170000000000  0.2215256900000000  0.4321222200000000   0.0184306600000000  0.4525383600000000  0.7913802500000000   0.2648212200000000  0.4797577100000000  0.5066386800000000   0.0213399600000000  0.7988285400000000  0.5672576700000000   0.0763370500000000  0.2013184200000000  0.1081068900000000   0.6309830000000001  0.7784743100000000  0.5678777800000000   0.2742899200000000  0.1660139300000000  0.7711884400000000   0.9815693400000000  0.5474616400000001  0.2086197500000000   0.7257100800000000  0.6660139300000000  0.7288115600000000   0.6309830000000001  0.7215256900000000  0.0678777800000000   0.9815693400000000  0.9525383600000000  0.7086197500000000   0.4215653600000000  0.9678052800000000  0.6599173700000001   0.2104554600000000  0.8191905100000000  0.2124601300000000   0.6997995900000000  0.2807053600000000  0.6142837900000000   0.9786600400000000  0.2011714600000000  0.4327423300000000   0.3002004100000000  0.7807053600000000  0.8857162100000000   0.2648212200000000  0.0202422900000000  0.0066386800000000   0.3002004100000000  0.7192946400000000  0.3857162100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     1 0.000 0.000 0.000