# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dea9213-672b-4f5e-a657-81c63d980cbe/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 Zn4As2O9 / P2_1/c (14) / materials id 555797](https://mdr.nims.go.jp/datasets/ee58c1e0-108e-4eb7-a5ab-f690bda11b7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Zn As O   1.0     9.7147837100000007    0.0000000000000000    0.0031509200000000     0.0000000000000000    8.1655656499999996    0.0000000000000000    -9.2303450399999996    0.0000000000000000   18.0127101100000004 Zn As O  32  16  72Direct   0.2495406100000000  0.5566849300000001  0.8801651600000000   0.7544937800000000  0.4441579400000000  0.6182270500000000   0.5695231000000001  0.4279261100000000  0.8681301400000000   0.9446586200000000  0.4130427200000000  0.8919484900000000   0.7544937800000000  0.0558420600000000  0.1182270500000000   0.2207656200000000  0.2304030900000000  0.5558825100000000   0.4304769000000000  0.9279261100000000  0.6318698600000000   0.7504593900000001  0.0566849300000000  0.6198348400000000   0.3055453700000000  0.3227919400000000  0.2102974500000000   0.5744263700000001  0.4616203000000000  0.3665050600000000   0.2207656200000000  0.2695969100000000  0.0558825100000000   0.0553413800000000  0.5869572800000000  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0.9345537100000000   0.6344697500000001  0.4500554900000000  0.7182151600000000   0.5858364800000000  0.3916865800000000  0.1839683400000000   0.5636802000000001  0.9108303300000000  0.5794287900000000   0.2985375800000000  0.2742022000000000  0.4870220600000000   0.1833394900000000  0.7846447700000000  0.1772983800000000   0.7585840100000000  0.9593108200000000  0.3781882000000000   0.8502050400000000  0.2493444400000000  0.6919472500000000   0.6225744700000000  0.2473587300000000  0.0541985900000000   0.3063656500000000  0.7699899400000000  0.0654462900000000   0.9984257400000000  0.7366175699999999  0.0198009300000000   0.4141635200000000  0.8916865800000000  0.3160316600000000   0.7014624199999999  0.7742022000000000  0.0129779400000000   0.2414159900000000  0.4593108200000000  0.1218118000000000   0.1583573200000000  0.2967983800000000  0.7329863500000000   0.7231418199999999  0.8875277000000000  0.8629019700000000   0.0633597600000000  0.4253302500000000  0.3122426700000000   0.8416426800000000  0.7967983800000000  0.7670136500000000   0.9442112800000000  0.9100426200000000  0.6722153700000000   0.9029463200000000  0.0883724100000000  0.0686927300000000   0.2985375800000000  0.2257978000000000  0.9870220600000000   0.8166605100000000  0.2846447700000000  0.3227016200000000   0.2768581800000000  0.3875277000000000  0.6370980300000000   0.0633597600000000  0.0746697500000000  0.8122426700000001   0.6344697500000001  0.0499445100000000  0.2182151600000000   0.7585840100000000  0.5406891800000000  0.8781882000000000   0.8416426800000000  0.7032016200000000  0.2670136500000000   0.9029463200000000  0.4116275900000000  0.5686927300000000   0.0970536800000000  0.5883724100000001  0.4313072700000000   0.5858364800000000  0.1083134200000000  0.6839683400000001   0.9442112800000000  0.5899573800000000  0.1722153700000000   0.4363198000000000  0.0891696700000000  0.4205712100000000   0.4855424600000000  0.7555794200000000  0.2115962200000000   0.2768581800000000  0.1124723000000000  0.1370980300000000   0.4855424600000000  0.7444205800000000  0.7115962200000000   0.6225744700000000  0.2526412700000000  0.5541985899999999   0.4141635200000000  0.6083134200000000  0.8160316599999999   0.1316595000000000  0.9315105400000000  0.4458632300000000   0.1833394900000000  0.7153552300000000  0.6772983800000000   0.1583573200000000  0.2032016200000000  0.2329863500000000   0.3774255300000000  0.7473587300000000  0.4458014100000000   0.3655302500000000  0.9500554900000000  0.7817848400000000   0.9366402400000000  0.5746697500000000  0.6877573299999999   0.8166605100000000  0.2153552300000000  0.8227016200000000   0.8683405000000000  0.4315105400000000  0.0541367700000000   0.4363198000000000  0.4108303300000000  0.9205712100000000   0.2414159900000000  0.0406891800000000  0.6218118000000000   0.9366402400000000  0.9253302500000000  0.1877573300000000   0.0557887200000000  0.0899573800000000  0.3277846300000000   0.8683405000000000  0.0684894600000000  0.5541367699999999   0.3774255300000000  0.7526412700000000  0.9458014100000000   0.5636802000000001  0.5891696700000000  0.0794287900000000   0.1497949600000000  0.7493444400000000  0.8080527500000000   0.0015742600000000  0.2366175700000000  0.4801990700000000   0.3655302500000000  0.5499445100000000  0.2817848400000000   0.1497949600000000  0.7506555600000000  0.3080527500000000   0.4405293800000000  0.0726075600000000  0.9191454300000000   0.4405293800000000  0.4273924400000000  0.4191454300000000   0.7014624199999999  0.7257978000000000  0.5129779400000001   0.9984257400000000  0.7633824300000001  0.5198009299999999vasp-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     2     1 0.000 0.000 0.000