# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6164d03b-0545-4010-95f1-c432d06efae8/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 K3P2AuSe8 / Cc (9) / materials id 866660](https://mdr.nims.go.jp/datasets/be3a3b4d-775c-4fbe-9c16-d8980e3fa346)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</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 P Au Se   1.0     7.0124696100000001    0.0000000000000000   -0.0250400700000000     0.0000000000000000   12.3555234899999995    0.0000000000000000    -2.0931566699999999    0.0000000000000000   18.6583873099999984 K P Au Se  12   8   4  32Direct   0.0787242600000000  0.4245396100000000  0.1072731500000000   0.5787242600000000  0.0754603900000000  0.6072731499999999   0.7132424500000000  0.3946282400000000  0.7531219400000000   0.2132424500000000  0.1053717600000000  0.2531219400000000   0.1836035000000000  0.2197420800000000  0.9003633800000000   0.6836035000000000  0.2802579200000000  0.4003633800000000   0.5787242600000000  0.9245396100000000  0.1072731500000000   0.0787242600000000  0.5754603899999999  0.6072731499999999   0.2132424500000000  0.8946282400000000  0.7531219400000000   0.7132424500000000  0.6053717599999999  0.2531219400000000   0.6836035000000000  0.7197420800000001  0.9003633800000000   0.1836035000000000  0.7802579199999999  0.4003633800000000   0.6218435900000000  0.0568706300000000  0.8772499900000000   0.1218435900000000  0.4431293700000000  0.3772499900000000   0.5612189800000000  0.2255980200000000  0.1234703900000000   0.0612189800000000  0.2744019800000000  0.6234703900000000   0.1218435900000000  0.5568706299999999  0.8772499900000000   0.6218435900000000  0.9431293700000000  0.3772499900000000   0.0612189800000000  0.7255980200000001  0.1234703900000000   0.5612189800000000  0.7744019799999999  0.6234703900000000   0.5056292000000000  0.4443511100000000  0.9968837400000000   0.0056292000000000  0.0556488900000000  0.4968837400000000   0.0056292000000000  0.9443511100000000  0.9968837400000000   0.5056292000000000  0.5556488900000001  0.4968837400000000   0.1823191300000000  0.3467718500000000  0.7242696100000000   0.6823191300000000  0.1532281500000000  0.2242696100000000   0.4176892800000000  0.4866825700000000  0.8718267200000001   0.9176892800000001  0.0133174300000000  0.3718267200000000   0.4955728500000000  0.1434884300000000  0.7822292000000000   0.9955728500000000  0.3565115700000000  0.2822292000000000   0.9285686200000000  0.4468753500000000  0.9234710400000000   0.4285686200000000  0.0531246500000000  0.4234710400000000   0.6733625900000000  0.2155872100000000  0.9401458499999999   0.1733625900000000  0.2844127900000000  0.4401458500000000   0.7895812900000000  0.1565014500000000  0.0572643500000000   0.2895812900000000  0.3434985500000000  0.5572643500000001   0.2699788900000000  0.1775383300000000  0.0840103900000000   0.7699788900000000  0.3224616700000000  0.5840103900000000   0.6002743300000000  0.4072878700000000  0.1221202500000000   0.1002743300000000  0.0927121300000000  0.6221202500000000   0.6823191300000000  0.8467718500000000  0.7242696100000000   0.1823191300000000  0.6532281500000000  0.2242696100000000   0.9176892800000001  0.9866825700000000  0.8718267200000001   0.4176892800000000  0.5133174300000001  0.3718267200000000   0.9955728500000000  0.6434884300000000  0.7822292000000000   0.4955728500000000  0.8565115700000000  0.2822292000000000   0.4285686200000000  0.9468753500000000  0.9234710400000000   0.9285686200000000  0.5531246500000000  0.4234710400000000   0.1733625900000000  0.7155872100000000  0.9401458499999999   0.6733625900000000  0.7844127900000000  0.4401458500000000   0.2895812900000000  0.6565014499999999  0.0572643500000000   0.7895812900000000  0.8434985500000001  0.5572643500000001   0.7699788900000000  0.6775383300000000  0.0840103900000000   0.2699788900000000  0.8224616700000000  0.5840103900000000   0.1002743300000000  0.9072878700000000  0.1221202500000000   0.6002743300000000  0.5927121300000000  0.6221202500000000vasp-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     3     2     1 0.000 0.000 0.000