# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c2eb24f-f009-4332-b918-f56576efa58a/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 PrPtF7 / P2_1/c (14) / materials id 17446](https://mdr.nims.go.jp/datasets/feb2cbac-cdeb-4024-a0dd-9726d35fc07b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Pr Pt   1.0     9.1259431000000006    0.0000000000000000   -0.0197151400000000     0.0000000000000000    5.5827511699999999    0.0000000000000000    -5.7829210199999999    0.0000000000000000   10.7588656900000004 F Pr Pt  28   4   4Direct   0.2911561700000000  0.5684882000000000  0.9148328300000000   0.7088438300000000  0.0684882000000000  0.5851671700000001   0.7088438300000000  0.4315118000000000  0.0851671700000000   0.2911561700000000  0.9315118000000000  0.4148328300000000   0.7186229600000000  0.5517323100000000  0.5389317499999999   0.2813770400000000  0.0517323100000000  0.9610682500000000   0.2813770400000000  0.4482676900000000  0.4610682500000000   0.7186229600000000  0.9482676900000000  0.0389317500000000   0.4856659200000000  0.2358405600000000  0.8624611300000000   0.5143340800000000  0.7358405600000000  0.6375388700000000   0.5143340800000000  0.7641594400000000  0.1375388700000000   0.4856659200000000  0.2641594400000000  0.3624611300000000   0.9687525900000000  0.2424098700000000  0.0493352000000000   0.0312474100000000  0.7424098700000000  0.4506648000000000   0.0312474100000000  0.7575901300000000  0.9506648000000000   0.9687525900000000  0.2575901300000000  0.5493352000000000   0.2718050800000000  0.0353655800000000  0.6284818599999999   0.7281949200000000  0.5353655800000000  0.8715181400000001   0.7281949200000000  0.9646344200000000  0.3715181400000000   0.2718050800000000  0.4646344200000000  0.1284818600000000   0.2595532500000000  0.9389705100000000  0.1720085800000000   0.7404467500000000  0.4389705100000000  0.3279914200000000   0.7404467500000000  0.0610294900000000  0.8279914200000000   0.2595532500000000  0.5610294900000000  0.6720085800000000   0.0364955700000000  0.6027518000000001  0.2304101600000000   0.9635044300000000  0.1027518000000000  0.2695898400000000   0.9635044300000000  0.3972482000000000  0.7695898400000000   0.0364955700000000  0.8972481999999999  0.7304101599999999   0.1888934700000000  0.2393198900000000  0.7639087200000000   0.8111065300000000  0.7393198900000000  0.7360912800000000   0.8111065300000000  0.7606801100000000  0.2360912800000000   0.1888934700000000  0.2606801100000000  0.2639087200000000   0.7270288100000000  0.2442001900000000  0.9580267700000000   0.2729711900000000  0.7442001899999999  0.5419732300000000   0.2729711900000000  0.7557998100000000  0.0419732300000000   0.7270288100000000  0.2557998100000000  0.4580267700000000vasp-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     4     2 0.000 0.000 0.000