# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21d1dd8c-3bd4-49b8-a6c6-58f3cfb2c936/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 Nb3Cl5O2 / Pnnm (58) / materials id 29924](https://mdr.nims.go.jp/datasets/7f2da18d-0244-4c8c-957c-7d68a9c1f4cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</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 = 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 O Cl Nb   1.0     8.0999830999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5745730499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6810759400000004 O Cl Nb   8  20  12Direct   0.4896135300000000  0.2734122300000000  0.2229767600000000   0.5103864700000000  0.7265877700000001  0.2229767600000000   0.9896135300000000  0.2265877700000000  0.2770232400000000   0.0103864700000000  0.7734122300000000  0.2770232400000000   0.5103864700000000  0.7265877700000001  0.7770232400000000   0.4896135300000000  0.2734122300000000  0.7770232400000000   0.0103864700000000  0.7734122300000000  0.7229767600000000   0.9896135300000000  0.2265877700000000  0.7229767600000000   0.1746717200000000  0.6125090300000000  0.0000000000000000   0.8253282800000000  0.3874909700000000  0.0000000000000000   0.6746717200000000  0.8874909700000000  0.5000000000000000   0.3253282800000000  0.1125090300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7409168200000000   0.5000000000000000  0.5000000000000000  0.7590831800000000   0.0000000000000000  0.0000000000000000  0.2590831800000000   0.5000000000000000  0.5000000000000000  0.2409168200000000   0.2079995300000000  0.3730881100000000  0.5000000000000000   0.7920004700000001  0.6269118900000000  0.5000000000000000   0.7079995299999999  0.1269118900000000  0.0000000000000000   0.2920004700000000  0.8730881100000000  0.0000000000000000   0.2055757200000000  0.3585375600000000  0.0000000000000000   0.7944242800000000  0.6414624400000000  0.0000000000000000   0.7055757200000000  0.1414624400000000  0.5000000000000000   0.2944242800000000  0.8585375600000000  0.5000000000000000   0.2732492600000000  0.1298240200000000  0.0000000000000000   0.7267507400000000  0.8701759800000000  0.0000000000000000   0.7732492600000000  0.3701759800000000  0.5000000000000000   0.2267507400000000  0.6298240200000000  0.5000000000000000   0.7399653100000000  0.2597218600000000  0.2121330000000000   0.2600346900000000  0.7402781400000000  0.2121330000000000   0.2399653100000000  0.2402781400000000  0.2878670000000000   0.7600346900000000  0.7597218600000000  0.2878670000000000   0.2600346900000000  0.7402781400000000  0.7878670000000000   0.7399653100000000  0.2597218600000000  0.7878670000000000   0.7600346900000000  0.7597218600000000  0.7121330000000000   0.2399653100000000  0.2402781400000000  0.7121330000000000   0.4742663200000000  0.6348758600000000  0.0000000000000000   0.5257336800000000  0.3651241400000000  0.0000000000000000   0.9742663200000000  0.8651241400000000  0.5000000000000000   0.0257336800000000  0.1348758600000000  0.5000000000000000vasp-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     1     3 0.000 0.000 0.000