# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9a9a142-18e5-496d-ab5a-e467947387ef/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 CaAl2O4 / P2_1/c (14) / materials id 2963](https://mdr.nims.go.jp/datasets/07e670fd-9826-4a3e-8506-2fb1733eb08e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Al Ca   1.0     8.6911503600000000    0.0000000000000000    0.0017881900000000     0.0000000000000000    8.0892274700000009    0.0000000000000000    -8.6246796900000007    0.0000000000000000   15.1922141800000006 O Al Ca  48  24  12Direct   0.2772187800000000  0.7446840000000000  0.6968300400000000   0.7227812200000000  0.2446840000000000  0.8031699600000000   0.7227812200000000  0.2553160000000000  0.3031699600000000   0.2772187800000000  0.7553160000000000  0.1968300400000000   0.3873796800000000  0.2250450800000000  0.6342147300000001   0.6126203200000000  0.7250450800000000  0.8657852699999999   0.6126203200000000  0.7749549200000000  0.3657852700000000   0.3873796800000000  0.2749549200000000  0.1342147300000000   0.2905434100000000  0.8607839100000000  0.5456303600000000   0.7094565900000001  0.3607839100000000  0.9543696400000000   0.7094565900000001  0.1392160900000000  0.4543696400000000   0.2905434100000000  0.6392160900000000  0.0456303600000000   0.3705142900000000  0.5237726800000000  0.5530462300000001   0.6294857100000000  0.0237726800000000  0.9469537700000000   0.6294857100000000  0.4762273200000000  0.4469537700000000   0.3705142900000000  0.9762273200000000  0.0530462300000000   0.6098208300000000  0.7248729100000000  0.6959617800000000   0.3901791700000000  0.2248729100000000  0.8040382200000000   0.3901791700000000  0.2751270900000000  0.3040382200000000   0.6098208300000000  0.7751270900000000  0.1959617800000000   0.0934500500000000  0.3686722300000000  0.6485433400000000   0.7509165400000000  0.0253405700000000  0.6862866000000001   0.2490834600000000  0.9746594300000000  0.3137134000000000   0.7509165400000000  0.4746594300000000  0.1862866000000000   0.7097651899999999  0.3574350300000000  0.6404015199999999   0.2902348100000000  0.8574350300000000  0.8595984800000001   0.2902348100000000  0.6425649700000000  0.3595984800000000   0.7097651899999999  0.1425649700000000  0.1404015200000000   0.5938404500000001  0.7584226000000001  0.5276713900000001   0.4061595500000000  0.2584226000000000  0.9723286100000000   0.4061595500000000  0.2415774000000000  0.4723286100000000   0.5938404500000001  0.7415773999999999  0.0276713900000000   0.9542628300000000  0.7452023000000000  0.7021289900000001   0.0457371700000000  0.2452023000000000  0.7978710099999999   0.0457371700000000  0.2547977000000000  0.2978710100000000   0.9542628300000000  0.7547977000000000  0.2021289900000000   0.9455436300000000  0.7598411200000000  0.0242204600000000   0.0544563700000000  0.2598411200000000  0.4757795400000000   0.0544563700000000  0.2401588800000000  0.9757795400000000   0.9455436300000000  0.7401588800000001  0.5242204600000000   0.0914952400000000  0.4666140700000000  0.1114126100000000   0.9085047600000000  0.9666140700000000  0.3885873900000000   0.9085047600000000  0.5333859300000000  0.8885873900000000   0.0914952400000000  0.0333859300000000  0.6114126100000000   0.0934500500000000  0.1313277700000000  0.1485433400000000   0.9065499500000000  0.6313277700000000  0.3514566600000000   0.9065499500000000  0.8686722300000000  0.8514566600000000   0.2490834600000000  0.5253405700000000  0.8137134000000000   0.1530213100000000  0.8365058500000000  0.5924852400000000   0.8469786900000000  0.3365058500000000  0.9075147600000000   0.8469786900000000  0.1634941500000000  0.4075147600000000   0.1530213100000000  0.6634941500000000  0.0924852400000000   0.1548476800000000  0.2280704400000000  0.5912562200000000   0.8451523200000000  0.7280704400000000  0.9087437800000000   0.8451523200000000  0.7719295600000000  0.4087437800000000   0.1548476800000000  0.2719295600000000  0.0912562200000000   0.4673467500000000  0.7206252700000000  0.5803422000000000   0.5326532500000001  0.2206252700000000  0.9196578000000000   0.5326532500000001  0.2793747300000000  0.4196578000000000   0.4673467500000000  0.7793747300000000  0.0803422000000000   0.4784788700000000  0.3308817100000000  0.5776683899999999   0.5215211300000000  0.8308817100000000  0.9223316100000000   0.5215211300000000  0.6691182900000000  0.4223316100000000   0.4784788700000000  0.1691182900000000  0.0776683900000000   0.8135122500000000  0.2255073800000000  0.7324453300000000   0.1864877500000000  0.7255073800000000  0.7675546700000000   0.1864877500000000  0.7744926200000000  0.2675546700000000   0.8135122500000000  0.2744926200000000  0.2324453300000000   0.8133538000000000  0.8288482100000000  0.7380111600000000   0.1866462000000000  0.3288482100000000  0.7619888400000000   0.1866462000000000  0.1711517900000000  0.2619888400000000   0.8133538000000000  0.6711517900000000  0.2380111600000000   0.5092133500000000  0.0390235600000000  0.7463974900000000   0.4907866500000000  0.5390235600000000  0.7536025100000000   0.4907866500000000  0.9609764400000000  0.2536025100000000   0.5092133500000000  0.4609764400000000  0.2463974900000000   0.8028678400000000  0.9671718300000000  0.5709435100000000   0.1971321600000000  0.4671718300000000  0.9290564900000000   0.1971321600000000  0.0328281700000000  0.4290564900000000   0.8028678400000000  0.5328281699999999  0.0709435100000000   0.8496976199999999  0.5363322500000001  0.5895894100000000   0.1503023800000000  0.0363322500000000  0.9104105900000000   0.1503023800000000  0.4636677500000000  0.4104105900000000   0.8496976199999999  0.9636677500000000  0.0895894100000000vasp-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     2     1 0.000 0.000 0.000