# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/952147c5-9594-4c67-9122-8937d2643a5e/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 K2(NbCl3)3 / C2/m (12) / materials id 28501](https://mdr.nims.go.jp/datasets/ef182e7b-7edb-4265-9864-407196310548)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Cl K Nb   1.0    10.0727237800000005    0.0000000000000000    0.0168370000000000     0.0000000000000000   16.6894865400000008    0.0000000000000000    -4.0628399599999998    0.0000000000000000    8.6560061200000007 Cl K Nb  36   8  12Direct   0.5149728600000000  0.6028566799999999  0.3168288200000000   0.3041709300000000  0.1965379000000000  0.3247740100000000   0.7255280399999999  0.0000000000000000  0.2847619200000000   0.2744719600000000  0.0000000000000000  0.7152380800000000   0.3041709300000000  0.8034621000000000  0.3247740100000000   0.6958290700000000  0.8034621000000000  0.6752259899999999   0.3184827800000000  0.0000000000000000  0.3343209300000000   0.6815172199999999  0.0000000000000000  0.6656790699999999   0.5000000000000000  0.7063332800000000  0.0000000000000000   0.5000000000000000  0.2936667200000000  0.0000000000000000   0.5149728600000000  0.3971433200000000  0.3168288200000000   0.6984040000000000  0.1039153600000000  0.9828742600000000   0.6984040000000000  0.8960846400000000  0.9828742600000000   0.3015960000000000  0.8960846400000000  0.0171257400000000   0.3015960000000000  0.1039153600000000  0.0171257400000000   0.4850271400000000  0.6028566799999999  0.6831711800000000   0.4850271400000000  0.3971433200000000  0.6831711800000000   0.6958290700000000  0.1965379000000000  0.6752259899999999   0.0149728600000000  0.1028566800000000  0.3168288200000000   0.8041709300000000  0.6965379000000000  0.3247740100000000   0.2255280400000000  0.5000000000000000  0.2847619200000000   0.7744719600000000  0.5000000000000000  0.7152380800000000   0.8041709300000000  0.3034621000000000  0.3247740100000000   0.1958290700000000  0.3034621000000000  0.6752259899999999   0.8184827800000000  0.5000000000000000  0.3343209300000000   0.1815172200000000  0.5000000000000000  0.6656790699999999   0.0000000000000000  0.2063332800000000  0.0000000000000000   0.0000000000000000  0.7936667200000000  0.0000000000000000   0.0149728600000000  0.8971433200000000  0.3168288200000000   0.1984040000000000  0.6039153600000000  0.9828742600000000   0.1984040000000000  0.3960846400000000  0.9828742600000000   0.8015960000000000  0.3960846400000000  0.0171257400000000   0.8015960000000000  0.6039153600000000  0.0171257400000000   0.9850271400000000  0.1028566800000000  0.6831711800000000   0.9850271400000000  0.8971433200000000  0.6831711800000000   0.1958290700000000  0.6965379000000000  0.6752259899999999   0.3929737500000000  0.1613322600000000  0.6762661900000000   0.6070262500000000  0.1613322600000000  0.3237338100000000   0.6070262500000000  0.8386677400000000  0.3237338100000000   0.3929737500000000  0.8386677400000000  0.6762661900000000   0.8929737500000000  0.6613322600000000  0.6762661900000000   0.1070262500000000  0.6613322600000000  0.3237338100000000   0.1070262500000000  0.3386677400000000  0.3237338100000000   0.8929737500000000  0.3386677400000000  0.6762661900000000   0.8657588800000000  0.9127570700000001  0.8575593400000000   0.1342411200000000  0.9127570700000001  0.1424406600000000   0.8657588800000000  0.0872429300000000  0.8575593400000000   0.1342411200000000  0.0872429300000000  0.1424406600000000   0.8776839700000000  0.0000000000000000  0.1278307600000000   0.1223160300000000  0.0000000000000000  0.8721692400000001   0.3657588800000000  0.4127570700000000  0.8575593400000000   0.6342411200000000  0.4127570700000000  0.1424406600000000   0.3657588800000000  0.5872429299999999  0.8575593400000000   0.6342411200000000  0.5872429299999999  0.1424406600000000   0.3776839700000000  0.5000000000000000  0.1278307600000000   0.6223160300000000  0.5000000000000000  0.8721692400000001vasp-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     1     2 0.000 0.000 0.000