# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/29ce7ca3-c2c8-4279-ae8d-05e1a45e72d6/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 K5Na(Ti2Se9)3 / P31c (159) / materials id 569806](https://mdr.nims.go.jp/datasets/313331e4-bb9e-4bb9-8b38-daa65bf82a4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   2</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  54</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 K Na Ti Se   1.0    13.2338770799999992    0.0000000000000000    0.0000000000000000    -6.6169385600000004   11.4608737200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7334378800000003 K Na Ti Se  10   2  12  54Direct   0.6293651400000000  0.6727602699999999  0.4595535000000000   0.9566048800000000  0.3272397300000000  0.9595534999999999   0.6666666700000000  0.3333333300000000  0.7903317700000000   0.3333333300000000  0.6666666700000000  0.6558526000000000   0.0433951200000000  0.3706348600000000  0.4595535000000000   0.3706348600000000  0.0433951200000000  0.9595534999999999   0.3272397300000000  0.9566048800000000  0.4595535000000000   0.3333333300000000  0.6666666700000000  0.2903317700000000   0.6666666700000000  0.3333333300000000  0.1558526000000000   0.6727602699999999  0.6293651400000000  0.9595534999999999   0.0000000000000000  0.0000000000000000  0.7184810100000000   0.0000000000000000  0.0000000000000000  0.2184810100000000   0.9830000200000000  0.6422012200000000  0.8441409500000000   0.0202428400000000  0.6713709900000000  0.6024407000000001   0.3488718400000000  0.3286290100000000  0.1024407000000000   0.3577987800000000  0.3407987900000000  0.8441409500000000   0.3286290100000000  0.3488718400000000  0.6024407000000001   0.6422012200000000  0.9830000200000000  0.3441409500000000   0.6713709900000000  0.0202428400000000  0.1024407000000000   0.6511281600000001  0.9797571600000000  0.6024407000000001   0.6592012100000000  0.0169999800000000  0.8441409500000000   0.3407987900000000  0.3577987800000000  0.3441409500000000   0.0169999800000000  0.6592012100000000  0.3441409500000000   0.9797571600000000  0.6511281600000001  0.1024407000000000   0.5005457099999999  0.8136470900000000  0.0655021300000000   0.5554020399999999  0.4218460300000000  0.3437868600000000   0.5004537999999998  0.4893116600000000  0.7172861699999999   0.1863529100000000  0.6868986200000000  0.0655021300000000   0.0681159300000000  0.8708962400000000  0.3531897300000000   0.4994542900000000  0.3131013800000000  0.5655021300000000   0.8027803200000000  0.9318840700000000  0.3531897300000000   0.8325610999999999  0.6236554800000000  0.2302568500000000   0.3763445200000000  0.2089056200000000  0.2302568500000000   0.8868778100000000  0.7743696100000000  0.1132133600000000   0.5781539700000000  0.1335560200000000  0.3437868600000000   0.4893116600000000  0.5004537999999998  0.2172861700000000   0.8136470900000000  0.5005457099999999  0.5655021300000000   0.6809574800000000  0.8904222900000001  0.9716848000000000   0.2089056200000000  0.3763445200000000  0.7302568500000000   0.3445196600000000  0.1934778000000000  0.7230061700000000   0.4921663900000000  0.3458627400000000  0.9744502900000001   0.7743696100000000  0.8868778100000000  0.6132133600000000   0.1934778000000000  0.3445196600000000  0.2230061700000000   0.6236554800000000  0.8325610999999999  0.7302568500000000   0.4445979600000000  0.8664439800000000  0.8437868600000000   0.8664439800000000  0.4445979600000000  0.3437868600000000   0.5106883400000000  0.0111421400000000  0.7172861699999999   0.3190425200000000  0.2094648100000000  0.4716848000000000   0.8904222900000001  0.6809574800000000  0.4716848000000000   0.5078336100000000  0.8536963300000000  0.4744502900000000   0.3458627400000000  0.4921663900000000  0.4744502900000000   0.2256303900000000  0.1125082200000000  0.1132133600000000   0.1095777100000000  0.7905351899999999  0.9716848000000000   0.1463036700000000  0.6541372599999999  0.4744502900000000   0.1674389000000000  0.7910943800000000  0.7302568500000000   0.1131221900000000  0.8874917800000000  0.6132133600000000   0.8065222000000000  0.1510418800000000  0.7230061700000000   0.1972196800000000  0.1291037600000000  0.8531897300000000   0.6868986200000000  0.1863529100000000  0.5655021300000000   0.1291037600000000  0.1972196800000000  0.3531897300000000   0.3131013800000000  0.4994542900000000  0.0655021300000000   0.4995462000000000  0.9888578600000000  0.2172861700000000   0.6554803400000000  0.8489581200000000  0.2230061700000000   0.8708962400000000  0.0681159300000000  0.8531897300000000   0.8489581200000000  0.6554803400000000  0.7230061700000000   0.0111421400000000  0.5106883400000000  0.2172861700000000   0.7905351899999999  0.1095777100000000  0.4716848000000000   0.9318840700000000  0.8027803200000000  0.8531897300000000   0.1335560200000000  0.5781539700000000  0.8437868600000000   0.6541372599999999  0.1463036700000000  0.9744502900000001   0.8536963300000000  0.5078336100000000  0.9744502900000001   0.7910943800000000  0.1674389000000000  0.2302568500000000   0.9888578600000000  0.4995462000000000  0.7172861699999999   0.1510418800000000  0.8065222000000000  0.2230061700000000   0.4218460300000000  0.5554020399999999  0.8437868600000000   0.2094648100000000  0.3190425200000000  0.9716848000000000   0.8874917800000000  0.1131221900000000  0.1132133600000000   0.1125082200000000  0.2256303900000000  0.6132133600000000vasp-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     2     2     1 0.000 0.000 0.000