# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f60dde-dc73-40d1-be39-935165db5313/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 K6Sn25 / P4_332 (212) / materials id 571066](https://mdr.nims.go.jp/datasets/b85a8bab-b385-477c-a4f2-ffaa8e28a252)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c> 100</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 = 313.407900     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 Sn   1.0    16.2359989200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.2359989200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2359989200000001 K Sn  24 100Direct   0.6250000000000000  0.1856949000000000  0.0643051000000000   0.0643051000000000  0.6250000000000000  0.1856949000000000   0.8750000000000000  0.8143051000000000  0.5643051000000000   0.8143051000000000  0.5643051000000000  0.8750000000000000   0.1856949000000000  0.0643051000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1918652000000000  0.6918652000000001  0.8081347999999999   0.4418652000000000  0.5581347999999999  0.0581348000000000   0.0581348000000000  0.4418652000000000  0.5581347999999999   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.4356949000000000  0.3750000000000000  0.6856949000000000   0.3750000000000000  0.6856949000000000  0.4356949000000000   0.5581347999999999  0.0581348000000000  0.4418652000000000   0.9356949000000000  0.1250000000000000  0.3143051000000000   0.9418652000000000  0.9418652000000000  0.9418652000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.8081347999999999  0.1918652000000000  0.6918652000000001   0.5643051000000000  0.8750000000000000  0.8143051000000000   0.6918652000000001  0.8081347999999999  0.1918652000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.6856949000000000  0.4356949000000000  0.3750000000000000   0.3081348000000000  0.3081348000000000  0.3081348000000000   0.3143051000000000  0.9356949000000000  0.1250000000000000   0.1250000000000000  0.3143051000000000  0.9356949000000000   0.2216261700000000  0.2783738300000000  0.7216261700000000   0.2947200900000000  0.5469619200000000  0.2458323200000000   0.7969619200000000  0.0447200900000000  0.5041676800000000   0.5283738300000000  0.9716261700000000  0.0283738300000000   0.7614687800000000  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0.9552799100000000   0.4201375200000000  0.6250000000000000  0.8298624800000001   0.6832777999999999  0.9885312200000000  0.6260690099999999   0.4024888200000000  0.6669086900000001  0.6606236300000000   0.6260690099999999  0.6832777999999999  0.9885312200000000   0.0469619200000000  0.2541676800000000  0.7052799100000000   0.4958323200000000  0.2969619200000000  0.4552799100000000   0.9024888200000000  0.8330913100000000  0.3393763700000000   0.2385312200000000  0.4332778000000000  0.1239309900000000   0.0283738300000000  0.5283738300000000  0.9716261700000000   0.0798624800000000  0.3750000000000000  0.3298624800000000   0.2541676800000000  0.7052799100000000  0.0469619200000000   0.4530380800000000  0.7458323200000000  0.2052799100000000   0.0114687800000000  0.1260690100000000  0.8167222000000001   0.9530380800000000  0.7541676800000000  0.7947200900000000   0.7541676800000000  0.7947200900000000  0.9530380800000000   0.5114687800000000  0.3739309900000000  0.1832778000000000   0.3475111800000000  0.9106236300000000  0.4169086900000000   0.4169086900000000  0.3475111800000000  0.9106236300000000   0.2458323200000000  0.2947200900000000  0.5469619200000000   0.2614687800000000  0.5667222000000001  0.6239309900000001   0.9201375200000000  0.8750000000000000  0.1701375200000000   0.8739309900000000  0.3167222000000000  0.4885312200000000   0.0830913100000000  0.6524888200000001  0.4106236300000000   0.5667222000000001  0.6239309900000001  0.2614687800000000   0.8330913100000000  0.3393763700000000  0.9024888200000000   0.1701375200000000  0.9201375200000000  0.8750000000000000   0.1669086900000000  0.8393763700000000  0.5975111799999999   0.0746452900000000  0.0746452900000000  0.0746452900000000   0.3739309900000000  0.1832778000000000  0.5114687800000000   0.1832778000000000  0.5114687800000000  0.3739309900000000   0.5746452900000000  0.4253547100000000  0.9253547100000000   0.7030380800000000  0.9552799100000000  0.0041676800000000   0.4253547100000000  0.9253547100000000  0.5746452900000000   0.4716261700000000  0.4716261700000000  0.4716261700000000   0.9552799100000000  0.0041676800000000  0.7030380800000000   0.1250000000000000  0.6701375199999999  0.5798624800000001   0.5798624800000001  0.1250000000000000  0.6701375199999999   0.7052799100000000  0.0469619200000000  0.2541676800000000   0.9106236300000000  0.4169086900000000  0.3475111800000000   0.9958323200000000  0.2030380800000000  0.5447200900000000   0.8298624800000001  0.4201375200000000  0.6250000000000000   0.6701375199999999  0.5798624800000001  0.1250000000000000   0.9332778000000000  0.3760690100000000  0.7614687800000000   0.5447200900000000  0.9958323200000000  0.2030380800000000   0.8760690100000000  0.7385312200000000  0.0667222000000000   0.4885312200000000  0.8739309900000000  0.3167222000000000   0.1239309900000000  0.2385312200000000  0.4332778000000000   0.6239309900000001  0.2614687800000000  0.5667222000000001   0.6606236300000000  0.4024888200000000  0.6669086900000001   0.0447200900000000  0.5041676800000000  0.7969619200000000   0.6753547100000000  0.3246452900000000  0.8246452900000000   0.9253547100000000  0.5746452900000000  0.4253547100000000   0.7385312200000000  0.0667222000000000  0.8760690100000000   0.6669086900000001  0.6606236300000000  0.4024888200000000   0.7783738300000000  0.7783738300000000  0.7783738300000000   0.4552799100000000  0.4958323200000000  0.2969619200000000   0.1524888200000000  0.0893763700000000  0.9169086900000000   0.8246452900000000  0.6753547100000000  0.3246452900000000   0.5893763700000000  0.5830913099999999  0.8475111800000000   0.3760690100000000  0.7614687800000000  0.9332778000000000   0.0975111800000000  0.3330913100000000  0.1606236300000000   0.5975111799999999  0.1669086900000000  0.8393763700000000   0.9716261700000000  0.0283738300000000  0.5283738300000000   0.3298624800000000  0.0798624800000000  0.3750000000000000   0.5041676800000000  0.7969619200000000  0.0447200900000000   0.4106236300000000  0.0830913100000000  0.6524888200000001   0.5830913099999999  0.8475111800000000  0.5893763700000000   0.4332778000000000  0.1239309900000000  0.2385312200000000   0.9885312200000000  0.6260690099999999  0.6832777999999999   0.3167222000000000  0.4885312200000000  0.8739309900000000   0.2969619200000000  0.4552799100000000  0.4958323200000000   0.3246452900000000  0.8246452900000000  0.6753547100000000   0.1260690100000000  0.8167222000000001  0.0114687800000000   0.7947200900000000  0.9530380800000000  0.7541676800000000   0.3330913100000000  0.1606236300000000  0.0975111800000000   0.0667222000000000  0.8760690100000000  0.7385312200000000   0.6250000000000000  0.8298624800000001  0.4201375200000000   0.8167222000000001  0.0114687800000000  0.1260690100000000   0.2052799100000000  0.4530380800000000  0.7458323200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1     1 0.000 0.000 0.000