# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e92084e5-ce8a-46e6-bc8c-3732b650d2ee/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 NbTe4I / P2_1/c (14) / materials id 505088](https://mdr.nims.go.jp/datasets/237d58b5-9c10-4fb6-a114-6ae6d3fa7d84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</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 Te I   1.0     7.6959038700000004    0.0000000000000000   -0.1076965700000000     0.0000000000000000   15.3443856099999998    0.0000000000000000    -2.2438302399999999    0.0000000000000000   13.0675980799999998 Nb Te I   8  32   8Direct   0.2596380000000000  0.2424049800000000  0.2546481500000000   0.7403620000000000  0.7424049800000000  0.2453518500000000   0.7403620000000000  0.7575950200000000  0.7453518500000000   0.2596380000000000  0.2575950200000000  0.7546481500000000   0.2559573800000000  0.2512424000000000  0.0038528100000000   0.7440426200000000  0.7512424000000000  0.4961471900000000   0.7440426200000000  0.7487576000000000  0.9961471900000000   0.2559573800000000  0.2487576000000000  0.5038528099999999   0.5005316700000000  0.1548648100000000  0.1422885800000000   0.4994683300000000  0.6548648100000001  0.3577114200000000   0.4994683300000000  0.8451351900000000  0.8577114200000000   0.5005316700000000  0.3451351900000000  0.6422885800000000   0.5010009000000000  0.3386284000000000  0.1663047400000000   0.4989991000000000  0.8386283999999999  0.3336952600000000   0.4989991000000000  0.6613716000000001  0.8336952600000000   0.5010009000000000  0.1613716000000000  0.6663047400000000   0.0108779000000000  0.3364459300000000  0.0997498300000000   0.9891221000000000  0.8364459300000000  0.4002501700000000   0.9891221000000000  0.6635540700000000  0.9002501700000000   0.0108779000000000  0.1635540700000000  0.5997498299999999   0.0186809900000000  0.1515593700000000  0.1081437000000000   0.9813190100000000  0.6515593700000000  0.3918563000000000   0.9813190100000000  0.8484406300000000  0.8918563000000000   0.0186809900000000  0.3484406300000000  0.6081437000000001   0.9595373699999999  0.2767292700000000  0.3455695000000000   0.0404626300000000  0.7767292700000000  0.1544305000000000   0.0404626300000000  0.7232707300000000  0.6544305000000000   0.9595373699999999  0.2232707300000000  0.8455695000000000   0.2423141600000000  0.3950102400000000  0.3738356600000000   0.7576858399999999  0.8950102400000000  0.1261643400000000   0.7576858399999999  0.6049897600000000  0.6261643400000000   0.2423141600000000  0.1049897600000000  0.8738356600000000   0.5538641100000000  0.2101488200000000  0.4134857600000000   0.4461358900000000  0.7101488200000000  0.0865142400000000   0.4461358900000000  0.7898511800000000  0.5865142400000001   0.5538641100000000  0.2898511800000000  0.9134857600000000   0.2685044500000000  0.0941221400000000  0.3862215600000000   0.7314955500000000  0.5941221400000001  0.1137784400000000   0.7314955500000000  0.9058778600000000  0.6137784399999999   0.2685044500000000  0.4058778600000000  0.8862215600000000   0.8623254200000000  0.0314992200000000  0.3584746600000000   0.1376745800000000  0.5314992199999999  0.1415253400000000   0.1376745800000000  0.9685007800000000  0.6415253400000001   0.8623254200000000  0.4685007800000000  0.8584746599999999   0.6451021800000001  0.4633903000000000  0.3917893500000000   0.3548978200000000  0.9633903000000000  0.1082106500000000   0.3548978200000000  0.5366097000000001  0.6082106500000000   0.6451021800000001  0.0366097000000000  0.8917893500000000vasp-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     2     1     2 0.000 0.000 0.000