# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69a901ce-e54a-491c-9e88-ab371237a55f/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 PrZr3F15 / R3m (160) / materials id 28781](https://mdr.nims.go.jp/datasets/0d16cdb1-0afc-4a09-8398-29740110007f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  90</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   6</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 F Zr Pr   1.0    12.3064542299999999    0.0000000000000000    0.0000000000000000    -6.1532271200000004   10.6577019899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1669099100000002 F Zr Pr  45   9   3Direct   0.0384576500000000  0.7467505600000000  0.8888346300000000   0.9199161100000000  0.6250404199999999  0.2221679600000000   0.0416262500000000  0.6282090100000000  0.5555013000000000   0.0416262500000000  0.4134172300000000  0.5555013000000000   0.1130975900000000  0.2261951700000000  0.4833763000000000   0.7797642499999999  0.2202357500000000  0.8167096300000000   0.1071381600000000  0.5535690799999999  0.1500429700000000   0.9257898000000000  0.8515796099999999  0.2109306800000000   0.9257898000000000  0.0742102000000000  0.2109306800000000   0.8150870500000000  0.4075435300000000  0.5442640200000000   0.9211733800000000  0.8423467600000000  0.7599964299999999   0.9211733800000000  0.0788266200000000  0.7599964299999999   0.8243199000000000  0.4121599500000000  0.0933297700000000   0.0384576500000000  0.2917070800000000  0.8888346300000000   0.9199161100000000  0.2948756800000000  0.2221679600000000   0.7051243200000000  0.0800838900000000  0.2221679600000000   0.5865827699999999  0.9583737500000000  0.5555013000000000   0.7082929200000000  0.9615423500000000  0.8888346300000000   0.7082929200000000  0.7467505600000000  0.8888346300000000   0.7797642499999999  0.5595285100000000  0.8167096300000000   0.4464309200000000  0.5535690799999999  0.1500429700000000   0.7738048300000000  0.8869024100000000  0.4833763000000000   0.5924564700000000  0.1849129500000000  0.5442640200000000   0.5924564700000000  0.4075435300000000  0.5442640200000000   0.4817537200000000  0.7408768700000000  0.8775973500000001   0.5878400500000001  0.1756801000000000  0.0933297700000000   0.5878400500000001  0.4121599500000000  0.0933297700000000   0.4909865700000000  0.7454932900000000  0.4266631000000000   0.7051243200000000  0.6250404199999999  0.2221679600000000   0.5865827699999999  0.6282090100000000  0.5555013000000000   0.3717909900000000  0.4134172300000000  0.5555013000000000   0.2532494400000000  0.2917070800000000  0.8888346300000000   0.3749595800000000  0.2948756800000000  0.2221679600000000   0.3749595800000000  0.0800838900000000  0.2221679600000000   0.4464309200000000  0.8928618400000000  0.1500429700000000   0.1130975900000000  0.8869024100000000  0.4833763000000000   0.4404714900000000  0.2202357500000000  0.8167096300000000   0.2591231300000000  0.5182462799999998  0.8775973500000001   0.2591231300000000  0.7408768700000000  0.8775973500000001   0.1484203900000000  0.0742102000000000  0.2109306800000000   0.2545067100000000  0.5090134300000000  0.4266631000000000   0.2545067100000000  0.7454932900000000  0.4266631000000000   0.1576532400000000  0.0788266200000000  0.7599964299999999   0.3717909900000000  0.9583737500000000  0.5555013000000000   0.2532494400000000  0.9615423500000000  0.8888346300000000   0.9541473300000000  0.4770736600000000  0.3323124900000000   0.8562596700000000  0.1437403300000000  0.9989791600000000   0.1895930100000000  0.3791860000000000  0.6656458199999999   0.6208140000000000  0.8104069899999999  0.6656458199999999   0.5229263399999999  0.4770736600000000  0.3323124900000000   0.8562596700000000  0.7125193300000000  0.9989791600000000   0.2874806700000000  0.1437403300000000  0.9989791600000000   0.1895930100000000  0.8104069899999999  0.6656458199999999   0.5229263399999999  0.0458526700000000  0.3323124900000000   0.6666666700000000  0.3333333300000000  0.8276445400000000   0.3333333300000000  0.6666666700000000  0.1609778800000000   0.0000000000000000  0.0000000000000000  0.4943112100000000vasp-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     2     3 0.000 0.000 0.000