# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59e0937c-4e38-4964-b19d-305ca9a077fc/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 KPr(SeO4)2 / P2_1/c (14) / materials id 14316](https://mdr.nims.go.jp/datasets/abb34703-a775-4aaa-af25-19a4b49030e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</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 O K Se Pr   1.0     8.8407014200000003    0.0000000000000000    0.0133839100000000     0.0000000000000000    7.3816862299999997    0.0000000000000000    -0.3057347500000000    0.0000000000000000   11.0995307299999997 O K Se Pr  32   4   8   4Direct   0.5883490600000000  0.5198279500000000  0.3637255500000000   0.4116509400000000  0.0198279500000000  0.1362744500000000   0.4116509400000000  0.4801720500000000  0.6362744499999999   0.5883490600000000  0.9801720500000000  0.8637255500000001   0.3039495400000000  0.2449519400000000  0.4543240300000000   0.6960504599999999  0.7449519400000000  0.0456759700000000   0.6960504599999999  0.7550480600000000  0.5456759700000000   0.3039495400000000  0.2550480600000000  0.9543240300000000   0.2467661200000000  0.3204502000000000  0.1903408400000000   0.7532338800000000  0.8204502000000000  0.3096591600000000   0.7532338800000000  0.6795498000000000  0.8096591600000000   0.2467661200000000  0.1795498000000000  0.6903408400000000   0.8830275800000000  0.5477702700000000  0.4457649700000000   0.1169724200000000  0.0477702700000000  0.0542350300000000   0.1169724200000000  0.4522297300000000  0.5542350300000001   0.8830275800000000  0.9522297300000000  0.9457649700000000   0.8800718300000000  0.3349463000000000  0.9709592600000000   0.1199281700000000  0.8349463000000000  0.5290407400000000   0.1199281700000000  0.6650537000000001  0.0290407400000000   0.8800718300000000  0.1650537000000000  0.4709592600000000   0.6269652900000000  0.1494581000000000  0.6022867700000001   0.3730347100000000  0.6494580999999999  0.8977132300000000   0.3730347100000000  0.8505419000000000  0.3977132300000000   0.6269652900000000  0.3505419000000000  0.1022867700000000   0.8662711200000000  0.3400036700000000  0.6960379900000000   0.1337288800000000  0.8400036700000000  0.8039620100000000   0.1337288800000000  0.6599963300000000  0.3039620100000000   0.8662711200000000  0.1599963300000000  0.1960379900000000   0.8981576099999999  0.9966603400000000  0.6889843099999999   0.1018423900000000  0.4966603400000000  0.8110156900000001   0.1018423900000000  0.0033396600000000  0.3110156900000000   0.8981576099999999  0.5033396600000000  0.1889843100000000   0.5667704800000000  0.1443843000000000  0.3419833700000000   0.5667704800000000  0.3556157000000000  0.8419833700000000   0.4332295200000000  0.8556157000000000  0.6580166300000000   0.4332295200000000  0.6443843000000000  0.1580166300000000   0.1887658500000000  0.8372343700000000  0.3918581800000000   0.2800239500000000  0.1590700000000000  0.0888955400000000   0.1887658500000000  0.6627656300000000  0.8918581800000001   0.8112341500000000  0.1627656300000000  0.6081418199999999   0.7199760500000000  0.8409300000000000  0.9111044600000000   0.2800239500000000  0.3409300000000000  0.5888955400000000   0.7199760500000000  0.6590700000000000  0.4111044600000000   0.8112341500000000  0.3372343700000000  0.1081418200000000   0.0566727600000000  0.3346585700000000  0.3476422700000000   0.9433272400000000  0.8346585700000000  0.1523577300000000   0.9433272400000000  0.6653414300000000  0.6523577300000001   0.0566727600000000  0.1653414300000000  0.8476422700000000vasp-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     3     2 0.000 0.000 0.000