# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f20a75d-8369-4356-83be-01ef175aa4a4/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 CsPr9Nb(Br5N2)3 / P6_3/m (176) / materials id 568707](https://mdr.nims.go.jp/datasets/bbc15025-2d0f-4cf3-a3c8-fe4c9ac45b45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  18</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   2</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  30</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Pr Nb Br N   1.0    12.0319011000000007    0.0000000200000000    0.0000000000000000    -6.0159505600000003   10.4199319999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8664823699999999 Cs Pr Nb Br N   2  18   2  30  12Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.9825952700000000  0.4202479800000000  0.2500000000000000   0.7223335900000001  0.1786624600000000  0.0665345100000000   0.1786624600000000  0.4563288700000000  0.5665345100000000   0.8213375400000000  0.5436711300000000  0.4334654900000000   0.2776664100000000  0.8213375400000000  0.9334654900000000   0.5797520199999999  0.5623473000000000  0.2500000000000000   0.5436711300000000  0.7223335900000001  0.9334654900000000   0.5436711300000000  0.7223335900000001  0.5665345100000000   0.8213375400000000  0.5436711300000000  0.0665345100000000   0.2776664100000000  0.8213375400000000  0.5665345100000000   0.4563288700000000  0.2776664100000000  0.4334654900000000   0.1786624600000000  0.4563288700000000  0.9334654900000000   0.4376527000000000  0.0174047300000000  0.2500000000000000   0.5623473000000000  0.9825952700000000  0.7500000000000000   0.4563288700000000  0.2776664100000000  0.0665345100000000   0.0174047300000000  0.5797520199999999  0.7500000000000000   0.4202479800000000  0.4376527000000000  0.7500000000000000   0.7223335900000001  0.1786624600000000  0.4334654900000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.1347900400000000  0.6148465400000001  0.0878295700000000   0.0495395800000000  0.3221777800000000  0.7500000000000000   0.8652099600000001  0.3851534600000000  0.5878295700000000   0.7620985800000000  0.0141543200000000  0.5972782000000000   0.6778222199999999  0.7273617900000000  0.7500000000000000   0.0141543200000000  0.2520557400000000  0.0972782000000000   0.9858456799999999  0.7479442600000000  0.9027218000000000   0.6148465400000001  0.4800565000000000  0.5878295700000000   0.7273617900000000  0.0495395800000000  0.2500000000000000   0.3221777800000000  0.2726382100000000  0.2500000000000000   0.8652099600000001  0.3851534600000000  0.9121704300000000   0.9858456799999999  0.7479442600000000  0.5972782000000000   0.3851534600000000  0.5199435000000000  0.0878295700000000   0.2726382100000000  0.9504604200000000  0.7500000000000000   0.1347900400000000  0.6148465400000001  0.4121704300000000   0.9504604200000000  0.6778222199999999  0.2500000000000000   0.2379014200000000  0.9858456799999999  0.0972782000000000   0.0141543200000000  0.2520557400000000  0.4027218000000000   0.2520557400000000  0.2379014200000000  0.5972782000000000   0.5199435000000000  0.1347900400000000  0.5878295700000000   0.6148465400000001  0.4800565000000000  0.9121704300000000   0.7479442600000000  0.7620985800000000  0.0972782000000000   0.2379014200000000  0.9858456799999999  0.4027218000000000   0.3851534600000000  0.5199435000000000  0.4121704300000000   0.4800565000000000  0.8652099600000001  0.0878295700000000   0.7620985800000000  0.0141543200000000  0.9027218000000000   0.2520557400000000  0.2379014200000000  0.9027218000000000   0.4800565000000000  0.8652099600000001  0.4121704300000000   0.7479442600000000  0.7620985800000000  0.4027218000000000   0.5199435000000000  0.1347900400000000  0.9121704300000000   0.3726915200000000  0.5571304600000000  0.8504075900000000   0.3726915200000000  0.5571304600000000  0.6495924100000000   0.4428695400000000  0.8155610500000000  0.8504075900000000   0.8155610500000000  0.3726915200000000  0.3504075900000000   0.5571304600000000  0.1844389500000000  0.3504075900000000   0.5571304600000000  0.1844389500000000  0.1495924100000000   0.1844389500000000  0.6273084799999999  0.8504075900000000   0.6273084799999999  0.4428695400000000  0.3504075900000000   0.8155610500000000  0.3726915200000000  0.1495924100000000   0.1844389500000000  0.6273084799999999  0.6495924100000000   0.6273084799999999  0.4428695400000000  0.1495924100000000   0.4428695400000000  0.8155610500000000  0.6495924100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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