# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e12dc04-4188-40de-b6bd-a0d03a28cfbf/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 Y4Al2O9 / P2_1/c (14) / materials id 560927](https://mdr.nims.go.jp/datasets/8dda2f22-862d-4ac9-8011-3e8824b9514d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Y Al O   1.0     7.3008986499999997    0.0000000000000000    0.0045924700000000     0.0000000000000000   10.3707487100000009    0.0000000000000000    -3.4760380799999999    0.0000000000000000   10.5454561400000006 Y Al O  16   8  36Direct   0.2238150300000000  0.5946810000000000  0.6958146300000000   0.5845619399999999  0.3839182000000000  0.9102052700000000   0.0911463600000000  0.3677075200000000  0.9413593099999999   0.5845619399999999  0.1160818000000000  0.4102052700000000   0.2238150300000000  0.9053190000000000  0.1958146300000000   0.7761849700000000  0.0946810000000000  0.8041853700000000   0.7332641600000001  0.6137670200000001  0.7150340700000000   0.7332641600000001  0.8862329799999999  0.2150340700000000   0.2667358400000000  0.1137670200000000  0.7849659300000000   0.0911463600000000  0.1322924800000000  0.4413593100000000   0.2667358400000000  0.3862329800000000  0.2849659300000000   0.9088536400000000  0.8677075200000000  0.5586406900000001   0.4154380600000000  0.8839182000000000  0.5897947299999999   0.4154380600000000  0.6160818000000000  0.0897947300000000   0.7761849700000000  0.4053190000000000  0.3041853700000000   0.9088536400000000  0.6322924800000000  0.0586406900000000   0.4126412300000000  0.3207824700000000  0.6144505499999999   0.5873587700000000  0.8207824699999999  0.8855494500000000   0.5873587700000000  0.6792175300000001  0.3855494500000000   0.9528849700000001  0.1737837600000000  0.1233941600000000   0.0471150300000000  0.6737837600000001  0.3766058400000000   0.0471150300000000  0.8262162399999999  0.8766058400000000   0.9528849700000001  0.3262162400000000  0.6233941599999999   0.4126412300000000  0.1792175300000000  0.1144505500000000   0.5337283800000000  0.2709436100000000  0.2477326700000000   0.9758450400000001  0.2575218200000000  0.2663514500000000   0.9758450400000001  0.2424781800000000  0.7663514499999999   0.4755846400000000  0.0229665700000000  0.1721652200000000   0.4662716200000000  0.7709436100000000  0.2522673300000000   0.1805105100000000  0.7635771500000000  0.0238484800000000   0.5244153600000000  0.5229665700000000  0.3278347800000000   0.8191853200000000  0.7243857100000000  0.3834149400000000   0.0680057900000000  0.9920991800000000  0.8589776600000000   0.0241549600000000  0.7424781800000000  0.7336485500000001   0.4755846400000000  0.4770334300000000  0.6721652200000000   0.0680057900000000  0.5079008199999999  0.3589776600000000   0.1805105100000000  0.7364228500000001  0.5238484799999998   0.1808146800000000  0.2756142900000000  0.6165850600000000   0.9319942100000000  0.4920991800000000  0.6410223400000000   0.8342378699999999  0.4998625000000000  0.8913912900000001   0.8342378699999999  0.0001375000000000  0.3913912900000000   0.3861250900000000  0.2628514600000000  0.4612980900000000   0.9319942100000000  0.0079008200000000  0.1410223400000000   0.5337283800000000  0.2290563900000000  0.7477326700000000   0.5244153600000000  0.9770334300000000  0.8278347800000000   0.4662716200000000  0.7290563900000000  0.7522673300000000   0.0241549600000000  0.7575218200000000  0.2336485500000000   0.3108051800000000  0.9960612400000000  0.3940250900000000   0.1657621300000000  0.9998625000000000  0.6086087099999999   0.6891948200000000  0.0039387600000000  0.6059749100000000   0.3861250900000000  0.2371485400000000  0.9612980900000000   0.1657621300000000  0.5001375000000000  0.1086087100000000   0.1808146800000000  0.2243857100000000  0.1165850600000000   0.8194894900000000  0.2635771500000000  0.4761515200000000   0.8191853200000000  0.7756142900000000  0.8834149400000000   0.3108051800000000  0.5039387600000000  0.8940250900000000   0.6138749100000001  0.7371485400000000  0.5387019100000000   0.8194894900000000  0.2364228500000000  0.9761515200000001   0.6891948200000000  0.4960612400000000  0.1059749100000000   0.6138749100000001  0.7628514600000000  0.0387019100000000vasp-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     2 0.000 0.000 0.000