# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7fe4bd1-fcdd-445c-a80d-97d33b0ca79b/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 La3NbSe2(O2F)2 / Pnma (62) / materials id 558478](https://mdr.nims.go.jp/datasets/17a0f85b-b654-457c-9675-64d2f8cb443c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 La Nb Se O F   1.0    11.2619318300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9872364299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9591703500000008 La Nb Se O F  12   4   8  16   8Direct   0.2065780100000000  0.7500000000000000  0.9687386400000000   0.9967046800000000  0.7500000000000000  0.3934338400000000   0.2934219900000000  0.2500000000000000  0.4687386400000000   0.5665375000000000  0.2500000000000000  0.3015837100000000   0.9334625000000000  0.7500000000000000  0.8015837100000001   0.4967046800000000  0.7500000000000000  0.1065661600000000   0.7934219900000000  0.2500000000000000  0.0312613600000000   0.0032953200000000  0.2500000000000000  0.6065661600000001   0.4334625000000000  0.7500000000000000  0.6984162899999999   0.0665375000000000  0.2500000000000000  0.1984162900000000   0.7065780100000000  0.7500000000000000  0.5312613600000000   0.5032953200000000  0.2500000000000000  0.8934338400000000   0.1920413300000000  0.2500000000000000  0.8050365500000000   0.8079586700000000  0.7500000000000000  0.1949634500000000   0.6920413300000000  0.2500000000000000  0.6949634499999999   0.3079586700000000  0.7500000000000000  0.3050365500000000   0.2845814700000000  0.2500000000000000  0.0919473600000000   0.4926909000000000  0.7500000000000000  0.4209968200000000   0.9926909000000000  0.7500000000000000  0.0790031800000000   0.7154185300000000  0.7500000000000000  0.9080526400000000   0.2154185300000000  0.7500000000000000  0.5919473600000000   0.0073091000000000  0.2500000000000000  0.9209968200000000   0.7845814700000000  0.2500000000000000  0.4080526400000000   0.5073091000000001  0.2500000000000000  0.5790031800000000   0.3301503900000000  0.2500000000000000  0.3214893800000000   0.4493784900000000  0.7500000000000000  0.2446508400000000   0.5506215100000000  0.2500000000000000  0.7553491600000000   0.8301503900000000  0.2500000000000000  0.1785106200000000   0.6850849800000001  0.7500000000000000  0.2624515700000000   0.3149150200000000  0.2500000000000000  0.7375484299999999   0.7169775000000000  0.7500000000000000  0.0980333400000000   0.2169775000000000  0.7500000000000000  0.4019666600000000   0.8149150199999999  0.2500000000000000  0.7624515700000000   0.7830225000000000  0.2500000000000000  0.5980333400000000   0.1850849800000000  0.7500000000000000  0.2375484300000000   0.6698496100000000  0.7500000000000000  0.6785106200000000   0.9493784900000000  0.7500000000000000  0.2553491600000000   0.2830225000000000  0.2500000000000000  0.9019666600000000   0.1698496100000000  0.7500000000000000  0.8214893800000000   0.0506215100000000  0.2500000000000000  0.7446508400000000   0.9308285500000000  0.7500000000000000  0.5261485699999999   0.0691714500000000  0.2500000000000000  0.4738514300000000   0.5691714500000000  0.2500000000000000  0.0261485700000000   0.4308285500000000  0.7500000000000000  0.9738514300000000   0.5633515400000000  0.2500000000000000  0.1682948800000000   0.9366484600000000  0.7500000000000000  0.6682948799999999   0.4366484600000000  0.7500000000000000  0.8317051200000000   0.0633515400000000  0.2500000000000000  0.3317051200000000vasp-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     5     1 0.000 0.000 0.000