# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0115b833-eaf6-41ca-a4cb-a1c79273dde0/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 KZn4(SbO4)3 / R3 (146) / materials id 863678](https://mdr.nims.go.jp/datasets/cfa89295-85b9-4ed3-b378-709b09cfb3aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Zn Sb O   1.0    10.9198491400000002    0.0000000200000000    0.0000000000000000    -5.4599245900000000    9.4568667600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3347874600000003 K Zn Sb O   3  12   9  36Direct   0.0000000000000000  0.0000000000000000  0.5114886100000000   0.6666666700000000  0.3333333300000000  0.8448219400000000   0.3333333300000000  0.6666666700000000  0.1781552800000000   0.6353701800000000  0.8828469200000000  0.3898894100000000   0.1171530800000000  0.7525232500000000  0.3898894100000000   0.2474767500000000  0.3646298200000000  0.3898894100000000   0.0000000000000000  0.0000000000000000  0.9875208500000000   0.3020368500000000  0.2161802600000000  0.7232227400000000   0.7838197400000000  0.0858565800000000  0.7232227400000000   0.9141434200000000  0.6979631500000000  0.7232227400000000   0.6666666700000000  0.3333333300000000  0.3208541800000000   0.9687035100000000  0.5495135900000000  0.0565560800000000   0.4504864100000000  0.4191899100000000  0.0565560800000000   0.5808100899999999  0.0312964900000000  0.0565560800000000   0.3333333300000000  0.6666666700000000  0.6541875100000001   0.7622102600000000  0.6511106200000000  0.3041896100000000   0.8889003600000001  0.2377897400000000  0.3041896100000000   0.3488893800000000  0.1110996400000000  0.3041896100000000   0.4288769300000000  0.9844439500000000  0.6375229400000000   0.5555670300000000  0.5711230700000001  0.6375229400000000   0.0155560500000000  0.4444329700000000  0.6375229400000000   0.0955436000000000  0.3177772800000000  0.9708562700000000   0.2222337000000000  0.9044563999999999  0.9708562700000000   0.6822227199999999  0.7777663000000000  0.9708562700000000   0.0543130700000000  0.8733107800000000  0.8372414000000000   0.8189977200000000  0.9456869300000000  0.8372414000000000   0.7945895900000000  0.0667708400000000  0.4579195600000000   0.2721812500000000  0.2054104100000000  0.4579195600000000   0.1266892200000000  0.1810022800000000  0.8372414000000000   0.9332291600000000  0.7278187500000000  0.4579195600000000   0.5124678300000001  0.1546543400000000  0.4738666800000000   0.8453456600000000  0.3578134900000000  0.4738666800000000   0.6421865099999999  0.4875321700000000  0.4738666800000000   0.2575465800000000  0.9418302700000000  0.4759298600000000   0.0581697300000000  0.3157163200000000  0.4759298600000000   0.6842836800000001  0.7424534199999999  0.4759298600000000   0.7209797300000000  0.2066441200000000  0.1705747400000000   0.4856643800000000  0.2790202700000000  0.1705747400000000   0.4612562600000000  0.4001041700000000  0.7912528900000000   0.9388479100000000  0.5387437400000000  0.7912528900000000   0.7933558800000000  0.5143356200000000  0.1705747400000000   0.5998958300000000  0.0611520900000000  0.7912528900000000   0.1791345000000000  0.4879876800000000  0.8072000100000000   0.5120123200000000  0.6911468199999999  0.8072000100000000   0.3088531800000000  0.8208655000000000  0.8072000100000000   0.9242132400000000  0.2751636100000000  0.8092631900000000   0.7248363900000000  0.6490496500000000  0.8092631900000000   0.3509503500000000  0.0757867600000000  0.8092631900000000   0.3876464000000000  0.5399774500000001  0.5039080700000000   0.1523310500000000  0.6123536000000001  0.5039080700000000   0.1279229300000000  0.7334375100000000  0.1245862300000000   0.6055145800000000  0.8720770700000000  0.1245862300000000   0.4600225500000000  0.8476689500000000  0.5039080700000000   0.2665624900000000  0.3944854200000000  0.1245862300000000   0.8458011599999999  0.8213210100000000  0.1405333400000000   0.1786789900000000  0.0244801500000000  0.1405333400000000   0.9755198500000000  0.1541988400000000  0.1405333400000000   0.5908799100000000  0.6084969400000000  0.1425965200000000   0.3915030600000000  0.9823829800000000  0.1425965200000000   0.0176170200000000  0.4091200900000000  0.1425965200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000