# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0c93404-90f9-422a-b3f3-1bd13f33362a/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 Cs3NdCl6 / Pbcm (57) / materials id 582081](https://mdr.nims.go.jp/datasets/d9111327-485a-44c5-900b-0c301ca9935d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  48</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 Cs Nd Cl   1.0     8.2823648300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1756372499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.3207379599999989 Cs Nd Cl  24   8  48Direct   0.6805467700000001  0.2534394900000000  0.3370204800000000   0.7282123400000000  0.5773614300000001  0.0539238000000000   0.2717876600000000  0.4226385700000000  0.5539238000000000   0.3194532300000000  0.7534394900000000  0.1629795200000000   0.2717876600000000  0.0773614300000000  0.4460762000000000   0.2717876600000000  0.4226385700000000  0.9460762000000000   0.8125372100000000  0.9078512000000000  0.1529041300000000   0.1874627900000000  0.4078512000000000  0.1529041300000000   0.7282123400000000  0.9226385700000000  0.9460762000000000   0.3194532300000000  0.7465605100000000  0.8370204800000001   0.7282123400000000  0.9226385700000000  0.5539238000000000   0.1874627900000000  0.0921488000000000  0.6529041300000000   0.1874627900000000  0.4078512000000000  0.3470958700000000   0.8125372100000000  0.9078512000000000  0.3470958700000000   0.8125372100000000  0.5921487999999999  0.6529041300000000   0.8125372100000000  0.5921487999999999  0.8470958700000000   0.6805467700000001  0.2465605100000000  0.8370204800000001   0.1874627900000000  0.0921488000000000  0.8470958700000000   0.2717876600000000  0.0773614300000000  0.0539238000000000   0.3194532300000000  0.7534394900000000  0.3370204800000000   0.3194532300000000  0.7465605100000000  0.6629795199999999   0.7282123400000000  0.5773614300000001  0.4460762000000000   0.6805467700000001  0.2534394900000000  0.1629795200000000   0.6805467700000001  0.2465605100000000  0.6629795199999999   0.7606491399999999  0.5809590900000000  0.2500000000000000   0.2393508600000000  0.0809590900000000  0.2500000000000000   0.2910365300000000  0.7500000000000000  0.5000000000000000   0.7089634700000000  0.2500000000000000  0.5000000000000000   0.2393508600000000  0.4190409100000000  0.7500000000000000   0.7606491399999999  0.9190409100000000  0.7500000000000000   0.2910365300000000  0.7500000000000000  0.0000000000000000   0.7089634700000000  0.2500000000000000  0.0000000000000000   0.9569968400000000  0.8653773400000000  0.8287141600000000   0.5383292200000001  0.8210918400000000  0.4407288800000000   0.9251813400000000  0.3430411500000000  0.0612844500000000   0.2940223400000000  0.9190039200000000  0.9421064099999999   0.2940223400000000  0.5809960800000000  0.0578935900000000   0.7059776600000001  0.0809960800000000  0.4421064100000000   0.0748186600000000  0.8430411500000000  0.4387155500000000   0.9569968400000000  0.6346226600000000  0.3287141600000000   0.9251813400000000  0.1569588500000000  0.5612844500000000   0.4509038300000000  0.0230124600000000  0.3236205000000000   0.0987267500000000  0.8934143999999999  0.2500000000000000   0.5383292200000001  0.8210918400000000  0.0592711200000000   0.5383292200000001  0.6789081600000000  0.5592711200000000   0.7059776600000001  0.0809960800000000  0.0578935900000000   0.5383292200000001  0.6789081600000000  0.9407288800000000   0.0748186600000000  0.6569588500000000  0.5612844500000000   0.0430031600000000  0.1346226600000000  0.3287141600000000   0.0430031600000000  0.3653773400000000  0.8287141600000000   0.0748186600000000  0.8430411500000000  0.0612844500000000   0.6272670000000000  0.7705522300000001  0.2500000000000000   0.4616707800000000  0.1789081600000000  0.5592711200000000   0.9251813400000000  0.1569588500000000  0.9387155500000000   0.2940223400000000  0.5809960800000000  0.4421064100000000   0.0987267500000000  0.6065856000000001  0.7500000000000000   0.5490961700000000  0.5230124600000000  0.1763795000000000   0.0748186600000000  0.6569588500000000  0.9387155500000000   0.4616707800000000  0.1789081600000000  0.9407288800000000   0.4509038300000000  0.4769875400000000  0.8236205000000000   0.7059776600000001  0.4190039200000000  0.5578935899999999   0.5490961700000000  0.9769875400000000  0.6763795000000000   0.9012732500000000  0.3934144000000000  0.2500000000000000   0.4616707800000000  0.3210918400000000  0.4407288800000000   0.9569968400000000  0.8653773400000000  0.6712858400000000   0.6272670000000000  0.7294477699999999  0.7500000000000000   0.4616707800000000  0.3210918400000000  0.0592711200000000   0.5490961700000000  0.9769875400000000  0.8236205000000000   0.4509038300000000  0.0230124600000000  0.1763795000000000   0.2940223400000000  0.9190039200000000  0.5578935899999999   0.3727330000000000  0.2294477700000000  0.7500000000000000   0.9569968400000000  0.6346226600000000  0.1712858400000000   0.3727330000000000  0.2705522300000000  0.2500000000000000   0.7059776600000001  0.4190039200000000  0.9421064099999999   0.0430031600000000  0.3653773400000000  0.6712858400000000   0.5490961700000000  0.5230124600000000  0.3236205000000000   0.9251813400000000  0.3430411500000000  0.4387155500000000   0.9012732500000000  0.1065856000000000  0.7500000000000000   0.4509038300000000  0.4769875400000000  0.6763795000000000   0.0430031600000000  0.1346226600000000  0.1712858400000000vasp-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     1 0.000 0.000 0.000