# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b64008a-8aef-4c5d-9942-949e53c1ce56/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 K2Sr(NbCl3)6 / R-3 (148) / materials id 569413](https://mdr.nims.go.jp/datasets/7ba7f4d7-31b5-4d67-b0c2-8771420c4585)

## 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>   3</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  54</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Sr Nb Cl   1.0     9.3293093099999993   -0.0000000400000000    0.0000000000000000    -4.6646546300000002    8.0794188800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.8952478500000005 K Sr Nb Cl   6   3  18  54Direct   0.3333333300000000  0.6666666700000000  0.8887400700000000   0.0000000000000000  0.0000000000000000  0.7779266000000000   0.0000000000000000  0.0000000000000000  0.2220734000000000   0.6666666700000000  0.3333333300000000  0.1112599300000000   0.6666666700000000  0.3333333300000000  0.5554067300000001   0.3333333300000000  0.6666666700000000  0.4445932700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1932666700000000  0.0292381000000000  0.9542140099999999   0.1400666700000000  0.6374285700000000  0.7124526600000001   0.8359714300000000  0.8067333300000000  0.9542140099999999   0.4973619100000000  0.8599333300000001  0.7124526600000001   0.9707619000000000  0.1640285700000000  0.9542140099999999   0.3625714300000000  0.5026380900000000  0.7124526600000001   0.8599333300000001  0.3625714300000000  0.2875473400000000   0.8067333300000000  0.9707619000000000  0.0457859900000000   0.5026380900000000  0.1400666700000000  0.2875473400000000   0.1640285700000000  0.1932666700000000  0.0457859900000000   0.6374285700000000  0.4973619100000000  0.2875473400000000   0.0292381000000000  0.8359714300000000  0.0457859900000000   0.5266000000000000  0.6959047600000000  0.6208806800000000   0.4734000000000000  0.3040952400000000  0.3791193200000000   0.1693047600000000  0.4734000000000000  0.6208806800000000   0.8306952400000001  0.5266000000000000  0.3791193200000000   0.3040952400000000  0.8306952400000001  0.6208806800000000   0.6959047600000000  0.1693047600000000  0.3791193200000000   0.8999122300000000  0.6091915000000000  0.7705611400000000   0.7737608700000000  0.9657956000000000  0.8913066300000000   0.1412986000000000  0.4404275400000000  0.7753600300000000   0.1920347300000000  0.2262391300000000  0.8913066300000000   0.4906527400000000  0.0864848100000000  0.6669402500000000   0.0342044000000000  0.8079652700000000  0.8913066300000000   0.7092792700000000  0.1000877700000000  0.7705611400000000   0.4198181400000000  0.2624987400000000  0.9997264100000000   0.8426805900000001  0.5801818599999999  0.9997264100000000   0.6240540600000000  0.5665788899999999  0.8961055300000000   0.9135151900000000  0.4041679200000000  0.6669402500000000   0.7375012599999999  0.1573194100000000  0.9997264100000000   0.5595724600000000  0.7008710700000000  0.7753600300000000   0.9425248300000000  0.3759459400000000  0.8961055300000000   0.5958320800000000  0.5093472600000000  0.6669402500000000   0.2991289300000000  0.8587013999999999  0.7753600300000000   0.4334211100000000  0.0574751700000000  0.8961055300000000   0.3908085000000000  0.2907207300000000  0.7705611400000000   0.5665788899999999  0.9425248300000000  0.1038944700000000   0.4404275400000000  0.2991289300000000  0.2246399700000000   0.8079652700000000  0.7737608700000000  0.1086933700000000   0.8587013999999999  0.5595724600000000  0.2246399700000000   0.1573194100000000  0.4198181400000000  0.0002735900000000   0.7008710700000000  0.1412986000000000  0.2246399700000000   0.3759459400000000  0.4334211100000000  0.1038944700000000   0.0864848100000000  0.5958320800000000  0.3330597500000000   0.5093472600000000  0.9135151900000000  0.3330597500000000   0.2907207300000000  0.8999122300000000  0.2294388600000000   0.5801818599999999  0.7375012599999999  0.0002735900000000   0.4041679200000000  0.4906527400000000  0.3330597500000000   0.2262391300000000  0.0342044000000000  0.1086933700000000   0.6091915000000000  0.7092792700000000  0.2294388600000000   0.2624987400000000  0.8426805900000001  0.0002735900000000   0.9657956000000000  0.1920347300000000  0.1086933700000000   0.1000877700000000  0.3908085000000000  0.2294388600000000   0.0574751700000000  0.6240540600000000  0.1038944700000000   0.2332455600000000  0.2758581700000000  0.4372278000000000   0.1070942000000000  0.6324622700000000  0.5579733000000000   0.4746319300000000  0.1070942000000000  0.4420267000000000   0.5253680700000001  0.8929058000000000  0.5579733000000000   0.8239860700000000  0.7531514699999999  0.3336069200000000   0.3675377300000000  0.4746319300000000  0.5579733000000000   0.0426126100000000  0.7667544400000000  0.4372278000000000   0.7531514699999999  0.9291654100000000  0.6663930800000000   0.1760139300000000  0.2468485300000000  0.6663930800000000   0.9573873899999999  0.2332455600000000  0.5627721999999999   0.2468485300000000  0.0708345900000000  0.3336069200000000   0.0708345900000000  0.8239860700000000  0.6663930800000000   0.8929058000000000  0.3675377300000000  0.4420267000000000   0.2758581700000000  0.0426126100000000  0.5627721999999999   0.9291654100000000  0.1760139300000000  0.3336069200000000   0.6324622700000000  0.5253680700000001  0.4420267000000000   0.7667544400000000  0.7241418300000000  0.5627721999999999   0.7241418300000000  0.9573873899999999  0.4372278000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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