# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d2e4c87-8063-4fbe-b51c-37993d208666/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 KNa4SnSb3 / P2_1/c (14) / materials id 6758](https://mdr.nims.go.jp/datasets/dddcd769-c7a4-4a5b-87ff-b54d8ebb43ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na K Sn Sb   1.0     9.1460087699999999    0.0000000000000000   -0.0086527700000000     0.0000000000000000    8.1960650299999998    0.0000000000000000    -9.0369317400000000    0.0000000000000000   14.6749202699999994 Na K Sn Sb  16   4   4  12Direct   0.4296919300000000  0.0046813100000000  0.2580749500000000   0.5703080700000001  0.5046813100000000  0.2419250500000000   0.4296919300000000  0.4953186900000000  0.7580749500000000   0.5703080700000001  0.9953186900000000  0.7419250500000000   0.8281042600000000  0.8706122700000000  0.2580272700000000   0.1718957400000000  0.3706122700000000  0.2419727300000000   0.1718957400000000  0.1293877300000000  0.7419727300000001   0.8281042600000000  0.6293877299999999  0.7580272700000000   0.1598970000000000  0.8375866300000000  0.5824548800000000   0.2304724000000000  0.0448468900000000  0.4080267900000000   0.8401030000000000  0.1624133700000000  0.4175451200000000   0.1598970000000000  0.6624133700000000  0.0824548800000000   0.2304724000000000  0.4551531100000000  0.9080267900000000   0.7695276000000000  0.9551531100000000  0.5919732100000000   0.7695276000000000  0.5448468900000000  0.0919732100000000   0.8401030000000000  0.3375866300000000  0.9175451200000000   0.0885809900000000  0.9765890800000000  0.9128271800000000   0.9114190100000000  0.0234109200000000  0.0871728200000000   0.9114190100000000  0.4765890800000000  0.5871728199999999   0.0885809900000000  0.5234109200000000  0.4128271800000000   0.5216855899999999  0.1518938400000000  0.0898615100000000   0.5216855899999999  0.3481061600000000  0.5898615100000000   0.4783144100000000  0.8481061599999999  0.9101384900000000   0.4783144100000000  0.6518938400000001  0.4101384900000000   0.4827379100000000  0.7967841800000000  0.0767029200000000   0.2335461300000000  0.2117231400000000  0.5853151000000000   0.1633748200000000  0.7585038600000000  0.2602703300000000   0.7664538700000000  0.7882768600000000  0.4146849000000000   0.7664538700000000  0.7117231399999999  0.9146849000000000   0.5172620900000000  0.2967841800000000  0.4232970800000000   0.5172620900000000  0.2032158200000000  0.9232970800000000   0.4827379100000000  0.7032158200000000  0.5767029200000000   0.8366251800000000  0.2585038600000000  0.2397296700000000   0.8366251800000000  0.2414961400000000  0.7397296700000000   0.1633748200000000  0.7414961400000000  0.7602703300000000   0.2335461300000000  0.2882768600000000  0.0853151000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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