# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ece18eb7-5342-4f7d-8118-05bb612dbfd1/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 K8NbAs5Pb / C2/c (15) / materials id 567424](https://mdr.nims.go.jp/datasets/c8fac38e-9309-4185-966d-00cfe24b2c9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  40</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Nb As Pb   1.0    31.5269297600000016    0.0000000000000000   -0.0870759100000000     0.0000000000000000    9.3385373900000008    0.0000000000000000    -1.2194307499999999    0.0000000000000000   13.3911406900000003 K Nb As Pb  64   8  40   8Direct   0.3231570800000000  0.0375427700000000  0.7833703200000000   0.0400886700000000  0.9743432000000000  0.1185869100000000   0.4361401100000000  0.1692616900000000  0.7896565400000000   0.2661930500000000  0.5435122600000000  0.4449101900000000   0.0198795000000000  0.3820519300000000  0.8928678800000001   0.2338069500000000  0.9564877400000000  0.5550898100000000   0.1768429200000000  0.4624572300000000  0.2166296800000000   0.3503348500000000  0.8290303100000000  0.5410393499999999   0.1768429200000000  0.5375427699999999  0.7166296800000000   0.3854759400000000  0.4592013000000000  0.6015893400000000   0.3503348500000000  0.1709696900000000  0.0410393500000000   0.4599113300000000  0.4743432000000000 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0.8321885000000000   0.8231570800000000  0.4624572300000000  0.2833703200000000   0.9599113300000000  0.0256568000000000  0.8814130900000000   0.9361401100000000  0.3307383100000000  0.2896565400000000   0.1568400100000000  0.1589033900000000  0.6826260700000000   0.1568400100000000  0.8410966100000000  0.1826260700000000   0.3431599900000000  0.3410966100000000  0.3173739300000000   0.3431599900000000  0.6589033900000000  0.8173739300000000   0.6568400100000000  0.6589033900000000  0.6826260700000000   0.6568400100000000  0.3410966100000000  0.1826260700000000   0.8431599900000000  0.8410966100000000  0.3173739300000000   0.8431599900000000  0.1589033900000000  0.8173739300000000   0.3586411600000000  0.4015788700000000  0.8492238300000000   0.2843376400000000  0.3155054700000000  0.1845607600000000   0.1765364400000000  0.2925648200000000  0.5285345000000000   0.3234635600000000  0.7925648199999999  0.9714655000000000   0.0933596900000000  0.7075252400000001  0.2379606500000000   0.2156623600000000  0.8155054700000000  0.3154392400000000   0.0285833800000000  0.2432110500000000  0.4219262600000000   0.4714166200000000  0.7432110500000000  0.0780737400000000   0.0285833800000000  0.7567889500000000  0.9219262600000000   0.3586411600000000  0.5984211300000000  0.3492238300000000   0.0933596900000000  0.2924747600000000  0.7379606500000000   0.2156623600000000  0.1844945300000000  0.8154392400000000   0.2843376400000000  0.6844945300000000  0.6845607600000000   0.1413588400000000  0.9015788700000000  0.6507761700000000   0.4714166200000000  0.2567889500000000  0.5780737400000000   0.3234635600000000  0.2074351800000000  0.4714655000000000   0.1765364400000000  0.7074351800000001  0.0285345000000000   0.4066403100000000  0.2075252400000000  0.2620393500000000   0.1413588400000000  0.0984211300000000  0.1507761700000000   0.4066403100000000  0.7924747599999999  0.7620393500000000   0.8586411600000000  0.9015788700000000  0.8492238300000000   0.7843376399999999  0.8155054700000000  0.1845607600000000   0.6765364400000000  0.7925648199999999  0.5285345000000000   0.8234635600000000  0.2925648200000000  0.9714655000000000   0.5933596900000000  0.2075252400000000  0.2379606500000000   0.7156623600000001  0.3155054700000000  0.3154392400000000   0.5285833799999999  0.7432110500000000  0.4219262600000000   0.9714166200000000  0.2432110500000000  0.0780737400000000   0.5285833799999999  0.2567889500000000  0.9219262600000000   0.8586411600000000  0.0984211300000000  0.3492238300000000   0.5933596900000000  0.7924747599999999  0.7379606500000000   0.7156623600000001  0.6844945300000000  0.8154392400000000   0.7843376399999999  0.1844945300000000  0.6845607600000000   0.6413588400000000  0.4015788700000000  0.6507761700000000   0.9714166200000000  0.7567889500000000  0.5780737400000000   0.8234635600000000  0.7074351800000001  0.4714655000000000   0.6765364400000000  0.2074351800000000  0.0285345000000000   0.9066403100000000  0.7075252400000001  0.2620393500000000   0.6413588400000000  0.5984211300000000  0.1507761700000000   0.9066403100000000  0.2924747600000000  0.7620393500000000   0.4093334100000000  0.1150564500000000  0.4632758500000000   0.0906665900000000  0.3849435500000000  0.5367241500000000   0.4093334100000000  0.8849435500000000  0.9632758500000000   0.0906665900000000  0.6150564500000000  0.0367241500000000   0.9093334100000000  0.6150564500000000  0.4632758500000000   0.5906665900000000  0.8849435500000000  0.5367241500000000   0.9093334100000000  0.3849435500000000  0.9632758500000000   0.5906665900000000  0.1150564500000000  0.0367241500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2     1 0.000 0.000 0.000