# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f57df309-e0d3-41d2-b476-bcf70ea06acd/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 K3P5RuSe10 / P2_1/m (11) / materials id 568011](https://mdr.nims.go.jp/datasets/a222b5be-c40c-400f-9eb6-b4821f3f7795)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  40</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 Ru Se   1.0    11.0940462499999999    0.0000000000000000   -0.0372655100000000     0.0000000000000000    7.2831423600000003    0.0000000000000000    -0.7064497500000000    0.0000000000000000   12.4434790399999997 K P Ru Se   6  10   2  20Direct   0.0191019100000000  0.7500000000000000  0.6081737400000000   0.9808980899999999  0.2500000000000000  0.3918262600000000   0.9013343800000000  0.7500000000000000  0.0703959300000000   0.5211783300000000  0.7500000000000000  0.6149978700000001   0.0986656200000000  0.2500000000000000  0.9296040700000000   0.4788216700000000  0.2500000000000000  0.3850021300000000   0.7229820499999999  0.2500000000000000  0.5919335200000000   0.5244355199999999  0.4793400400000000  0.9158251300000000   0.4755644800000000  0.5206599599999999  0.0841748700000000   0.1319993200000000  0.7500000000000000  0.2736947500000000   0.2770179500000000  0.7500000000000000  0.4080664800000000   0.8680006800000000  0.2500000000000000  0.7263052500000000   0.2743733500000000  0.7500000000000000  0.9409492800000000   0.5244355199999999  0.0206599600000000  0.9158251300000000   0.4755644800000000  0.9793400400000000  0.0841748700000000   0.7256266499999999  0.2500000000000000  0.0590507200000000   0.3472878700000000  0.7500000000000000  0.1145801700000000   0.6527121300000001  0.2500000000000000  0.8854198300000000   0.0872575600000000  0.7500000000000000  0.8783602600000000   0.0433008400000000  0.2500000000000000  0.6632466600000000   0.6240782899999999  0.7500000000000000  0.8782267600000000   0.7410624600000000  0.9997925200000000  0.5011453200000000   0.1826616200000000  0.5213828200000000  0.1666965600000000   0.3382237000000000  0.5077254400000000  0.8355424900000000   0.3382237000000000  0.9922745600000000  0.8355424900000000   0.7410624600000000  0.5002074800000000  0.5011453200000000   0.9566991600000000  0.7500000000000000  0.3367533400000000   0.6617763000000000  0.4922745600000000  0.1644575100000000   0.3759217100000000  0.2500000000000000  0.1217732400000000   0.8173383800000000  0.4786171800000000  0.8333034400000000   0.4411659500000000  0.7500000000000000  0.3102194400000000   0.8173383800000000  0.0213828200000000  0.8333034400000000   0.2589375400000000  0.4997925200000000  0.4988546800000000   0.6617763000000000  0.0077254400000000  0.1644575100000000   0.9127424400000000  0.2500000000000000  0.1216397400000000   0.1826616200000000  0.9786171800000000  0.1666965600000000   0.2589375400000000  0.0002074800000000  0.4988546800000000   0.5588340500000000  0.2500000000000000  0.6897805600000000vasp-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     2 0.000 0.000 0.000