# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36ab8e92-66ff-4600-b332-e57de77f9715/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 Nb3Cl7 / Cmce (64) / materials id 27880](https://mdr.nims.go.jp/datasets/738f630f-2239-40ae-8aa0-33fdb47e6ad3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Cl Nb   1.0    13.5168707500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3434041299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9444478600000004 Cl Nb  56  24Direct   0.7500000000000000  0.1453876800000000  0.2500000000000000   0.7500000000000000  0.8546123200000000  0.7500000000000000   0.2500000000000000  0.8546123200000000  0.7500000000000000   0.2500000000000000  0.1453876800000000  0.2500000000000000   0.3746775800000000  0.7394348600000000  0.0107817000000000   0.6253224200000000  0.7605651400000000  0.5107817000000000   0.6253224200000000  0.2394348600000000  0.4892183000000000   0.3746775800000000  0.2605651400000000  0.9892183000000000   0.6253224200000000  0.2605651400000000  0.9892183000000000   0.3746775800000000  0.2394348600000000  0.4892183000000000   0.3746775800000000  0.7605651400000000  0.5107817000000000   0.6253224200000000  0.7394348600000000  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0.2500000000000000  0.6453876800000000  0.2500000000000000   0.2500000000000000  0.3546123200000000  0.7500000000000000   0.7500000000000000  0.3546123200000000  0.7500000000000000   0.7500000000000000  0.6453876800000000  0.2500000000000000   0.8746775800000000  0.2394348600000000  0.0107817000000000   0.1253224200000000  0.2605651400000000  0.5107817000000000   0.1253224200000000  0.7394348600000000  0.4892183000000000   0.8746775800000000  0.7605651400000000  0.9892183000000000   0.1253224200000000  0.7605651400000000  0.9892183000000000   0.8746775800000000  0.7394348600000000  0.4892183000000000   0.8746775800000000  0.2605651400000000  0.5107817000000000   0.1253224200000000  0.2394348600000000  0.0107817000000000   0.7521521500000000  0.5000000000000000  0.0000000000000000   0.7478478500000000  0.5000000000000000  0.5000000000000000   0.2478478500000000  0.5000000000000000  0.0000000000000000   0.2521521500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1518848400000000  0.2683554200000000   0.0000000000000000  0.3481151600000000  0.7683554200000000   0.0000000000000000  0.6518848400000000  0.2316445800000000   0.0000000000000000  0.8481151600000000  0.7316445800000000   0.1246502500000000  0.4088301800000000  0.2496363700000000   0.3753497500000000  0.5911698200000000  0.7496363699999999   0.3753497500000000  0.4088301800000000  0.2503636300000000   0.1246502500000000  0.5911698200000000  0.7503636300000001   0.8753497500000000  0.5911698200000000  0.7503636300000001   0.6246502500000000  0.4088301800000000  0.2503636300000000   0.6246502500000000  0.5911698200000000  0.7496363699999999   0.8753497500000000  0.4088301800000000  0.2496363700000000   0.5000000000000000  0.6373740800000001  0.9004513800000000   0.5000000000000000  0.8626259199999999  0.4004513800000000   0.5000000000000000  0.1373740800000000  0.5995486200000000   0.5000000000000000  0.3626259200000000  0.0995486200000000   0.8911606000000000  0.0636592500000000  0.1126557600000000   0.6088393999999999  0.9363407500000001  0.6126557600000000   0.6088393999999999  0.0636592500000000  0.3873442400000000   0.8911606000000000  0.9363407500000001  0.8873442400000000   0.1088394000000000  0.9363407500000001  0.8873442400000000   0.3911606000000000  0.0636592500000000  0.3873442400000000   0.3911606000000000  0.9363407500000001  0.6126557600000000   0.1088394000000000  0.0636592500000000  0.1126557600000000   0.0000000000000000  0.1373740800000000  0.9004513800000000   0.0000000000000000  0.3626259200000000  0.4004513800000000   0.0000000000000000  0.6373740800000001  0.5995486200000000   0.0000000000000000  0.8626259199999999  0.0995486200000000   0.3911606000000000  0.5636592499999999  0.1126557600000000   0.1088394000000000  0.4363407500000000  0.6126557600000000   0.1088394000000000  0.5636592499999999  0.3873442400000000   0.3911606000000000  0.4363407500000000  0.8873442400000000   0.6088393999999999  0.4363407500000000  0.8873442400000000   0.8911606000000000  0.5636592499999999  0.3873442400000000   0.8911606000000000  0.4363407500000000  0.6126557600000000   0.6088393999999999  0.5636592499999999  0.1126557600000000vasp-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     1     2     2 0.000 0.000 0.000