# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e147a16-2324-49b9-96a0-f201699421ff/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 NdPb6F15 / Cm (8) / materials id 676572](https://mdr.nims.go.jp/datasets/8d4aa792-2e9f-4885-9fe7-9001d318aaf6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  60</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 Nd Pb F   1.0     7.1178587400000000    0.0000000000000000    0.0145614900000000     0.0000000000000000    4.1102073499999996    0.0000000000000000    -2.4220320200000001    0.0000000000000000   24.0513336799999990 Nd Pb F   2  12  30Direct   0.7330708900000000  0.0000000000000000  0.1597610500000000   0.2330708900000000  0.5000000000000000  0.1597610500000000   0.0175607200000000  0.0000000000000000  0.0135006800000000   0.8022891400000001  0.5000000000000000  0.8683039000000000   0.0876173800000000  0.5000000000000000  0.7249815300000000   0.8731006200000000  0.0000000000000000  0.5813326100000000   0.4441727100000000  0.0000000000000000  0.2941234900000000   0.6584090700000000  0.5000000000000000  0.4371572200000000   0.5175607200000000  0.5000000000000000  0.0135006800000000   0.3022891400000000  0.0000000000000000  0.8683039000000000   0.5876173800000000  0.0000000000000000  0.7249815300000000   0.3731006200000000  0.5000000000000000  0.5813326100000000   0.9441727100000000  0.5000000000000000  0.2941234900000000   0.1584090700000000  0.0000000000000000  0.4371572200000000   0.1232386900000000  0.5000000000000000  0.8312015699999999   0.9807855400000000  0.0000000000000000  0.9037383700000000   0.9087048500000000  0.0000000000000000  0.6882256800000000   0.7667158600000000  0.5000000000000000  0.7623176899999999   0.6943979200000000  0.5000000000000000  0.5451261700000001   0.0520756000000000  0.5000000000000000  0.6183166200000000   0.4788098300000000  0.0000000000000000  0.3983102200000000   0.8371876600000000  0.0000000000000000  0.4735656200000000   0.7660013900000000  0.0000000000000000  0.2592066200000000   0.5503825000000000  0.5000000000000000  0.1118200600000000   0.6241064900000000  0.5000000000000000  0.3338720600000000   0.5833265100000000  0.5000000000000000  0.2108620400000000   0.4005176100000000  0.0000000000000000  0.1622158300000000   0.8392936400000000  0.5000000000000000  0.9786258300000000   0.6990914600000000  0.0000000000000000  0.0580071100000000   0.6232386900000000  0.0000000000000000  0.8312015699999999   0.4807855400000000  0.5000000000000000  0.9037383700000000   0.4087048500000000  0.5000000000000000  0.6882256800000000   0.2667158600000000  0.0000000000000000  0.7623176899999999   0.1943979200000000  0.0000000000000000  0.5451261700000001   0.5520756000000000  0.0000000000000000  0.6183166200000000   0.9788098300000000  0.5000000000000000  0.3983102200000000   0.3371876600000000  0.5000000000000000  0.4735656200000000   0.2660013900000000  0.5000000000000000  0.2592066200000000   0.0503825000000000  0.0000000000000000  0.1118200600000000   0.1241064900000000  0.0000000000000000  0.3338720600000000   0.0833265100000000  0.0000000000000000  0.2108620400000000   0.9005176100000000  0.5000000000000000  0.1622158300000000   0.3392936400000000  0.0000000000000000  0.9786258300000000   0.1990914600000000  0.5000000000000000  0.0580071100000000vasp-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     3     5     1 0.000 0.000 0.000