# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bf3fbb7-8a6d-4b6e-b8f1-97e94e8aa15f/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 CsLu(NbCl3)6 / P-31c (163) / materials id 570921](https://mdr.nims.go.jp/datasets/087f18fa-e2bd-4bde-b077-07c89bb9b14a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   2</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  36</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 Lu Nb Cl   1.0     9.2003284099999991    0.0000000000000000    0.0000000000000000    -4.6001642100000000    7.9677181399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1352785599999997 Cs Lu Nb Cl   2   2  12  36Direct   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.1568607400000000  0.1996728500000000  0.9309942500000000   0.8431392600000001  0.8003271500000000  0.0690057500000000   0.0428121000000000  0.1996728500000000  0.5690057500000000   0.1996728500000000  0.0428121000000000  0.0690057500000000   0.8003271500000000  0.9571879000000000  0.9309942500000000   0.8003271500000000  0.8431392600000001  0.5690057500000000   0.9571879000000000  0.8003271500000000  0.4309942500000000   0.0428121000000000  0.8431392600000001  0.9309942500000000   0.8431392600000001  0.0428121000000000  0.4309942500000000   0.1568607400000000  0.9571879000000000  0.5690057500000000   0.1996728500000000  0.1568607400000000  0.4309942500000000   0.9571879000000000  0.1568607400000000  0.0690057500000000   0.4519843600000000  0.0918459900000000  0.1629834600000000   0.1378751900000000  0.4207603500000000  0.0010752800000000   0.4519843600000000  0.3601383600000000  0.3370165400000000   0.5792396500000000  0.8621248100000000  0.4989247200000000   0.8121583900000000  0.7624041699999999  0.8381702000000000   0.4207603500000000  0.1378751900000000  0.5010752800000000   0.2375958300000000  0.0497542100000000  0.8381702000000000   0.8621248100000000  0.2828851600000000  0.5010752800000000   0.3601383600000000  0.9081540100000000  0.6629834600000000   0.4207603500000000  0.2828851600000000  0.9989247200000000   0.2375958300000000  0.1878416100000000  0.6618298000000000   0.0918459900000000  0.6398616400000000  0.8370165400000000   0.9081540100000000  0.3601383600000000  0.1629834600000000   0.6398616400000000  0.5480156400000000  0.1629834600000000   0.8621248100000000  0.5792396500000000  0.9989247200000000   0.5480156400000000  0.9081540100000000  0.8370165400000000   0.7171148400000000  0.5792396500000000  0.5010752800000000   0.8121583900000000  0.0497542100000000  0.6618298000000000   0.9081540100000000  0.5480156400000000  0.3370165400000000   0.9502457900000000  0.7624041699999999  0.6618298000000000   0.1878416100000000  0.2375958300000000  0.1618298000000000   0.9502457900000000  0.1878416100000000  0.8381702000000000   0.0497542100000000  0.8121583900000000  0.1618298000000000   0.0918459900000000  0.4519843600000000  0.6629834600000000   0.5480156400000000  0.6398616400000000  0.6629834600000000   0.2828851600000000  0.4207603500000000  0.4989247200000000   0.7624041699999999  0.9502457900000000  0.1618298000000000   0.7624041699999999  0.8121583900000000  0.3381702000000000   0.5792396500000000  0.7171148400000000  0.0010752800000000   0.1378751900000000  0.7171148400000000  0.4989247200000000   0.7171148400000000  0.1378751900000000  0.9989247200000000   0.3601383600000000  0.4519843600000000  0.8370165400000000   0.0497542100000000  0.2375958300000000  0.3381702000000000   0.2828851600000000  0.8621248100000000  0.0010752800000000   0.6398616400000000  0.0918459900000000  0.3370165400000000   0.1878416100000000  0.9502457900000000  0.3381702000000000vasp-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