# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6ff5234-b68e-4291-8707-938c0874af62/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 K6Cd4Sn3Se13 / R3m (160) / materials id 6296](https://mdr.nims.go.jp/datasets/4b876c02-3262-473d-a22f-47783e83cbff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  39</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   9</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Se Cd Sn   1.0    14.7824911199999995    0.0000000000000000    0.0000000000000000    -7.3912455499999998   12.8020128300000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6506028199999996 K Se Cd Sn  18  39  12   9Direct   0.8549074999999999  0.7098150200000000  0.5064794800000000   0.8549074999999999  0.1450925000000000  0.5064794800000000   0.2901849800000000  0.1450925000000000  0.5064794800000000   0.7127235100000000  0.8563617500000000  0.8637076700000000   0.1436382500000000  0.2872764900000000  0.8637076700000000   0.1436382500000000  0.8563617500000000  0.8637076700000000   0.5215741600000000  0.0431483600000000  0.8398128200000000   0.5215741600000000  0.4784258400000000  0.8398128200000000   0.9568516400000000  0.4784258400000000  0.8398128200000000   0.3793901700000000  0.1896950900000000  0.1970410000000000   0.8103049099999999  0.6206098300000000  0.1970410000000000   0.8103049099999999  0.1896950900000000 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0.9988928300000000  0.7043149399999999  0.6839508100000000   0.2956850600000000  0.0011071700000000  0.6839508100000000   0.9988928300000000  0.2945779000000000  0.6839508100000000   0.3720887700000000  0.0376482800000000  0.0172841500000000   0.6666666700000000  0.3333333300000000  0.0180291700000000   0.7651209400000000  0.5302418800000002  0.7993856800000000   0.4697581200000000  0.2348790600000000  0.7993856800000000   0.7651209400000000  0.2348790600000000  0.7993856800000000   0.1641879100000000  0.0820939500000000  0.9005634300000001   0.9179060500000000  0.0820939500000000  0.9005634300000001   0.9179060500000000  0.8358120900000000  0.9005634300000001   0.9623517200000000  0.6279112300000000  0.0172841500000000   0.3720887700000000  0.3344405000000000  0.0172841500000000   0.6655595000000001  0.0376482800000000  0.0172841500000000   0.9623517200000000  0.3344405000000000  0.0172841500000000   0.6655595000000001  0.6279112300000000  0.0172841500000000   0.0387554300000000  0.3709816100000000  0.3506174800000000   0.3333333300000000  0.6666666700000000  0.3513625000000000   0.4317876000000000  0.8635752100000000  0.1327190200000000   0.1364247900000000  0.5682124000000000  0.1327190200000000   0.4317876000000000  0.5682124000000000  0.1327190200000000   0.8308545700000000  0.4154272900000000  0.2338967600000000   0.5845727100000000  0.4154272900000000  0.2338967600000000   0.5845727100000000  0.1691454300000000  0.2338967600000000   0.6290183899999999  0.9612445700000000  0.3506174800000000   0.0387554300000000  0.6677738300000000  0.3506174800000000   0.3322261700000000  0.3709816100000000  0.3506174800000000   0.6290183899999999  0.6677738300000000  0.3506174800000000   0.3322261700000000  0.9612445700000000  0.3506174800000000   0.0000000000000000  0.0000000000000000  0.5198048199999998   0.1972622300000000  0.0986311200000000  0.7357225600000000   0.9013688800000000  0.0986311200000000  0.7357225600000000   0.9013688800000000  0.8027377700000000  0.7357225600000000   0.6666666700000000  0.3333333300000000  0.8531381500000000   0.8639289000000000  0.4319644500000000  0.0690558900000000   0.5680355500000001  0.4319644500000000  0.0690558900000000   0.5680355500000001  0.1360711000000000  0.0690558900000000   0.3333333300000000  0.6666666700000000  0.1864714900000000   0.5305955600000001  0.7652977900000000  0.4023892300000000   0.2347022100000000  0.7652977900000000  0.4023892300000000   0.2347022100000000  0.4694044400000000  0.4023892300000000   0.1549653800000000  0.3099307400000000  0.6012593200000000   0.6900692600000000  0.8450346200000000  0.6012593200000000   0.1549653800000000  0.8450346200000000  0.6012593200000000   0.8216320400000000  0.6432640800000000  0.9345926500000000   0.3567359200000000  0.1783679600000000  0.9345926500000000   0.8216320400000000  0.1783679600000000  0.9345926500000000   0.4882987100000000  0.9765974100000000  0.2679259800000000   0.0234025900000000  0.5117012900000000  0.2679259800000000   0.4882987100000000  0.5117012900000000  0.2679259800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1 0.000 0.000 0.000