# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fc79e90-f2bb-4a97-96be-e8f1b91770f8/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 NbI4 / Cmc2_1 (36) / materials id 570044](https://mdr.nims.go.jp/datasets/fa95ab0e-aef8-455a-a728-9afa10f2bf67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 271.190400     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 Nb I   1.0     7.6445349699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0322358800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0069038900000002 Nb I   8  32Direct   0.7121538000000001  0.1256323300000000  0.6231121100000000   0.7878461999999999  0.3743676700000000  0.1231121100000000   0.2878462000000000  0.1256323300000000  0.6231121100000000   0.2121538000000000  0.3743676700000000  0.1231121100000000   0.2121538000000000  0.6256323300000000  0.6231121100000000   0.2878462000000000  0.8743676700000000  0.1231121100000000   0.7878461999999999  0.6256323300000000  0.6231121100000000   0.7121538000000001  0.8743676700000000  0.1231121100000000   0.7546318400000001  0.4876976100000000  0.9625239100000000   0.0000000000000000  0.2459151500000000  0.5483104000000000   0.2453681600000000  0.4876976100000000  0.9625239100000000   0.5000000000000000  0.4944823800000000  0.1977829900000000   0.5000000000000000  0.2670358000000000  0.5368045800000000   0.7453681599999999  0.0123023900000000  0.4625239100000000   0.2445262100000000  0.2611751500000000  0.2838146700000000   0.5000000000000000  0.0157972400000000  0.2095006300000000   0.0000000000000000  0.2329642000000000  0.0368045800000000   0.7554737900000000  0.2611751500000000  0.2838146700000000   0.2554737900000000  0.2388248500000000  0.7838146699999999   0.7445262100000001  0.2388248500000000  0.7838146699999999   0.0000000000000000  0.0055176200000000  0.6977829900000000   0.0000000000000000  0.4842027600000000  0.7095006300000000   0.2546318400000000  0.0123023900000000  0.4625239100000000   0.5000000000000000  0.2540848500000000  0.0483104000000000   0.2546318400000000  0.9876976100000000  0.9625239100000000   0.5000000000000000  0.7459151500000001  0.5483104000000000   0.7453681599999999  0.9876976100000000  0.9625239100000000   0.0000000000000000  0.9944823800000000  0.1977829900000000   0.0000000000000000  0.7670357999999999  0.5368045800000000   0.2453681600000000  0.5123023900000000  0.4625239100000000   0.7445262100000001  0.7611751500000000  0.2838146700000000   0.0000000000000000  0.5157972399999999  0.2095006300000000   0.5000000000000000  0.7329642000000001  0.0368045800000000   0.2554737900000000  0.7611751500000000  0.2838146700000000   0.7554737900000000  0.7388248500000000  0.7838146699999999   0.2445262100000000  0.7388248500000000  0.7838146699999999   0.5000000000000000  0.5055176200000000  0.6977829900000000   0.5000000000000000  0.9842027600000000  0.7095006300000000   0.7546318400000001  0.5123023900000000  0.4625239100000000   0.0000000000000000  0.7540848500000000  0.0483104000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 271.190400     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     3     1     1 0.000 0.000 0.000