# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c71ae0d8-e073-4749-8d83-a05be33ca683/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 Cs4Zr3Se14 / C2/c (15) / materials id 768674](https://mdr.nims.go.jp/datasets/63e86846-a32e-4e61-863a-1d0f03f1ccba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  56</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 = 298.867400     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 Zr Se   1.0    22.4591614899999996    0.0000000000000000    0.2273648400000000     0.0000000000000000    8.7782151000000006    0.0000000000000000    -5.4051499999999999    0.0000000000000000   13.4897623499999995 Cs Zr Se  16  12  56Direct   0.7008682800000000  0.3215398600000000  0.6069020100000000   0.7008682800000000  0.6784601400000000  0.1069020100000000   0.9365781300000000  0.2463870000000000  0.8489804500000000   0.9365781300000000  0.7536130000000000  0.3489804500000000   0.5634218700000000  0.7463870000000000  0.6510195500000000   0.5634218700000000  0.2536130000000000  0.1510195500000000   0.7991317200000000  0.8215398600000000  0.8930979900000000   0.7991317200000000  0.1784601400000000  0.3930979900000000   0.2008682800000000  0.8215398600000000  0.6069020100000000   0.2008682800000000  0.1784601400000000  0.1069020100000000   0.4365781300000000  0.7463870000000000  0.8489804500000000   0.4365781300000000  0.2536130000000000  0.3489804500000000   0.0634218700000000  0.2463870000000000  0.6510195500000000   0.0634218700000000  0.7536130000000000  0.1510195500000000   0.2991317200000000  0.3215398600000000  0.8930979900000000   0.2991317200000000  0.6784601400000000  0.3930979900000000   0.8327297300000001  0.7558707000000000  0.5844476400000000   0.8327297300000001  0.2441293000000000  0.0844476400000000   0.0000000000000000  0.7576108100000000  0.7500000000000000   0.0000000000000000  0.2423891900000000  0.2500000000000000   0.6672702699999999  0.2558707000000000  0.9155523600000000   0.6672702699999999  0.7441293000000000  0.4155523600000000   0.3327297300000000  0.2558707000000000  0.5844476400000000   0.3327297300000000  0.7441293000000000  0.0844476400000000   0.5000000000000000  0.2576108100000000  0.7500000000000000   0.5000000000000000  0.7423891899999999  0.2500000000000000   0.1672702700000000  0.7558707000000000  0.9155523600000000   0.1672702700000000  0.2441293000000000  0.4155523600000000   0.5797662800000001  0.4854760200000000  0.8676712400000000   0.6759348300000000  0.5186501400000000  0.8343490000000000   0.5797662800000001  0.5145239800000000  0.3676712400000000   0.7180245500000000  0.7202408700000000  0.6037695800000000   0.6759348300000000  0.4813498600000000  0.3343490000000000   0.7180245500000000  0.2797591300000000  0.1037695800000000   0.8542606300000000  0.4509383600000000  0.6091814400000000   0.8977577000000000  0.6383530700000000  0.7771890500000000   0.9618499600000000  0.8295377300000000  0.8997964500000000   0.9381213100000000  0.5973879200000001  0.5792783100000001   0.8542606300000000  0.5490616400000000  0.1091814400000000   0.8977577000000000  0.3616469300000000  0.2771890500000000   0.5618786900000000  0.0973879200000000  0.9207216900000000   0.9618499600000000  0.1704622700000000  0.3997964500000000   0.5381500400000000  0.3295377300000000  0.6002035500000000   0.9381213100000000  0.4026120800000000  0.0792783100000000   0.6022423000000000  0.1383530700000000  0.7228109500000000   0.6457393700000000  0.9509383600000000  0.8908185600000000   0.5618786900000000  0.9026120800000000  0.4207216900000000   0.5381500400000000  0.6704622700000000  0.1002035500000000   0.6022423000000000  0.8616469300000000  0.2228109500000000   0.6457393700000000  0.0490616400000000  0.3908185600000000   0.7819754500000000  0.2202408700000000  0.8962304200000000   0.8240651700000000  0.0186501400000000  0.6656510000000000   0.7819754500000000  0.7797591300000000  0.3962304200000000   0.9202337200000000  0.9854760200000000  0.6323287600000000   0.8240651700000000  0.9813498600000000  0.1656510000000000   0.9202337200000000  0.0145239800000000  0.1323287600000000   0.0797662800000000  0.9854760200000000  0.8676712400000000   0.1759348300000000  0.0186501400000000  0.8343490000000000   0.0797662800000000  0.0145239800000000  0.3676712400000000   0.2180245500000000  0.2202408700000000  0.6037695800000000   0.1759348300000000  0.9813498600000000  0.3343490000000000   0.2180245500000000  0.7797591300000000  0.1037695800000000   0.3542606300000000  0.9509383600000000  0.6091814400000000   0.3977577000000000  0.1383530700000000  0.7771890500000000   0.4618499600000000  0.3295377300000000  0.8997964500000000   0.4381213100000000  0.0973879200000000  0.5792783100000001   0.3542606300000000  0.0490616400000000  0.1091814400000000   0.3977577000000000  0.8616469300000000  0.2771890500000000   0.0618786900000000  0.5973879200000001  0.9207216900000000   0.4618499600000000  0.6704622700000000  0.3997964500000000   0.0381500400000000  0.8295377300000000  0.6002035500000000   0.4381213100000000  0.9026120800000000  0.0792783100000000   0.1022423000000000  0.6383530700000000  0.7228109500000000   0.1457393700000000  0.4509383600000000  0.8908185600000000   0.0618786900000000  0.4026120800000000  0.4207216900000000   0.0381500400000000  0.1704622700000000  0.1002035500000000   0.1022423000000000  0.3616469300000000  0.2228109500000000   0.1457393700000000  0.5490616400000000  0.3908185600000000   0.2819754500000000  0.7202408700000000  0.8962304200000000   0.3240651700000000  0.5186501400000000  0.6656510000000000   0.2819754500000000  0.2797591300000000  0.3962304200000000   0.4202337200000000  0.4854760200000000  0.6323287600000000   0.3240651700000000  0.4813498600000000  0.1656510000000000   0.4202337200000000  0.5145239800000000  0.1323287600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.867400     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     2     1 0.000 0.000 0.000