# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55743a3c-b8b8-49dd-92ed-d97f610b0222/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 Y4Ga2O9 / P2_1/c (14) / materials id 769481](https://mdr.nims.go.jp/datasets/90b7853a-f61a-423f-a490-d943c6ff4434)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ga O   1.0     7.3151056600000004    0.0000000000000000   -0.0062241000000000     0.0000000000000000   10.4875943599999992    0.0000000000000000    -3.4319106599999998    0.0000000000000000   10.7308201699999994 Y Ga O  16   8  36Direct   0.5923778500000000  0.3696842100000000  0.4417181100000000   0.5923778500000000  0.1303157900000000  0.9417181100000001   0.7261908000000000  0.6006642200000001  0.2015526000000000   0.7631251500000000  0.1197046200000000  0.2784365100000000   0.7261908000000000  0.8993357800000000  0.7015526000000001   0.9164629600000000  0.8858099800000000  0.0917304700000000   0.7631251500000000  0.3802953800000000  0.7784365100000000   0.0835370400000000  0.3858099800000000  0.4082695300000000   0.9164629600000000  0.6141900200000000  0.5917304700000000   0.2368748500000000  0.6197046200000000  0.2215634900000000   0.0835370400000000  0.1141900200000000  0.9082695300000000   0.2738092000000000  0.1006642200000000  0.2984474000000000   0.2368748500000000  0.8802953800000000  0.7215634900000000   0.2738092000000000  0.3993357800000000  0.7984474000000000   0.4076221500000000  0.8696842100000000  0.0582818900000000   0.4076221500000000  0.6303157900000000  0.5582818899999999   0.5556745800000000  0.8332625400000000  0.3801562900000000   0.5556745800000000  0.6667374600000000  0.8801562900000000   0.9153806000000000  0.3279405300000000  0.1075030000000000   0.0846194000000000  0.8279405300000000  0.3924970000000000   0.9153806000000000  0.1720594700000000  0.6075030000000000   0.0846194000000000  0.6720594700000000  0.8924970000000000   0.4443254200000000  0.3332625400000000  0.1198437100000000   0.4443254200000000  0.1667374600000000  0.6198437100000000   0.5670032400000000  0.0038537300000000  0.3589554600000000   0.5214692200000000  0.7471563700000000  0.2311530500000000   0.6651578800000000  0.9989986700000000  0.1081835300000000   0.6777586900000000  0.2669769900000000  0.1117736800000000   0.8119544200000000  0.5062320300000001  0.3954047400000000   0.5670032400000000  0.4961462700000000  0.8589554600000000   0.5214692200000000  0.7528436300000000  0.7311530500000001   0.8818039500000000  0.2396704000000000  0.4529277300000000   0.6884317600000001  0.7352700900000000  0.0297900600000000   0.9650622200000000  0.7348400800000000  0.2522229100000000   0.6651578800000000  0.5010013300000000  0.6081835300000000   0.6777586900000000  0.2330230100000000  0.6117736800000000   0.0239214900000000  0.9860399399999999  0.3248727400000000   0.8119544200000000  0.9937679699999999  0.8954047400000000   0.9760785100000000  0.4860399400000000  0.1751272600000000   0.8818039500000000  0.2603296000000000  0.9529277300000000   0.0349377800000000  0.2348400800000000  0.2477770900000000   0.6884317600000001  0.7647299100000000  0.5297900600000001   0.3115682400000000  0.2352700900000000  0.4702099400000000   0.9650622200000000  0.7651599200000000  0.7522229100000000   0.1181960500000000  0.7396704000000001  0.0470722700000000   0.0239214900000000  0.5139600600000001  0.8248727400000000   0.1880455800000000  0.0062320300000000  0.1045952600000000   0.9760785100000000  0.0139600600000000  0.6751272600000000   0.3222413100000000  0.7669769900000000  0.3882263200000000   0.3348421200000000  0.4989986700000000  0.3918164700000000   0.0349377800000000  0.2651599200000000  0.7477770900000000   0.3115682400000000  0.2647299100000000  0.9702099400000000   0.1181960500000000  0.7603295999999999  0.5470722700000000   0.4785307800000000  0.2471563700000000  0.2688469500000000   0.4329967600000000  0.5038537300000000  0.1410445400000000   0.1880455800000000  0.4937679700000000  0.6045952600000000   0.3222413100000000  0.7330230099999999  0.8882263200000000   0.3348421200000000  0.0010013300000000  0.8918164700000000   0.4785307800000000  0.2528436300000000  0.7688469500000000   0.4329967600000000  0.9961462700000000  0.6410445400000000vasp-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