# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a79e8e43-41d2-497d-960b-b5276746f4a9/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 Ba3YI9 / Pc (7) / materials id 772018](https://mdr.nims.go.jp/datasets/d78c4045-1065-415b-af72-152728c319d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 263.413800     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 Ba Y I   1.0     8.4902087200000000    0.0000000000000000   -0.0062068400000000     0.0000000000000000    7.7268651600000000    0.0000000000000000    -1.1382042200000000    0.0000000000000000   32.7032929300000035 Ba Y I  12   4  36Direct   0.3236502100000000  0.0324069200000000  0.9344825999999999   0.3001599600000000  0.9878867700000000  0.6917391100000000   0.3236502100000000  0.9675930800000000  0.4344826000000000   0.3001599600000000  0.0121132300000000  0.1917391100000000   0.6749773999999999  0.0167597000000000  0.5730909500000000   0.7160276500000000  0.0231865500000000  0.8084318200000000   0.6749773999999999  0.9832403000000000  0.0730909500000000   0.7160276500000000  0.9768134500000000  0.3084318200000000   0.7815194000000000  0.4574770500000000  0.6919861000000000   0.8234725400000000  0.4779164000000000  0.9280627600000000   0.7815194000000000  0.5425229499999999  0.1919861000000000   0.8234725400000000  0.5220836000000000  0.4280627600000000   0.1980148400000000  0.4748333000000000  0.8057226500000000   0.1665924300000000  0.4463299600000000  0.5665554699999999   0.1980148400000000  0.5251667000000000  0.3057226500000000   0.1665924300000000  0.5536700400000000  0.0665554700000000   0.0342057200000000  0.1979321100000000  0.8664861400000000   0.0254848300000000  0.1733031600000000  0.7533246400000000   0.0119395200000000  0.1812700600000000  0.6265482700000000   0.0342057200000000  0.8020678900000000  0.3664861400000000   0.0254848300000000  0.8266968400000000  0.2533246400000000   0.1084705900000000  0.3028402600000000  0.9948610700000000   0.0119395200000000  0.8187299400000000  0.1265482700000000   0.1581113400000000  0.6654360699999999  0.8901558600000000   0.1084705900000000  0.6971597400000000  0.4948610700000000   0.1534115600000000  0.5919013200000001  0.7091610500000001   0.1581113400000000  0.3345639300000000  0.3901558600000000   0.1534115600000000  0.4080986800000000  0.2091610500000000   0.3646173300000000  0.8194744899999999  0.7954513900000000   0.3385898600000000  0.7774773800000000  0.5978325099999999   0.3646173300000000  0.1805255100000000  0.2954513900000000   0.3385898600000000  0.2225226200000000  0.0978325100000000   0.4032668100000000  0.2670264300000000  0.5123637200000000   0.4861576700000000  0.3321778300000000  0.8660963200000000   0.4763039200000000  0.3108457800000000  0.7529432200000000   0.4556190900000000  0.3104860800000000  0.6286066699999999   0.4032668100000000  0.7329735700000000  0.0123637200000000   0.4861576700000000  0.6678221700000000  0.3660963200000000   0.4763039200000000  0.6891542200000000  0.2529432200000000   0.4556190900000000  0.6895139200000000  0.1286066700000000   0.6027959300000000  0.2458438800000000  0.9925589200000000   0.6027959300000000  0.7541561200000000  0.4925589200000000   0.6727489300000000  0.8679477799999999  0.9038952300000000   0.6935108500000000  0.9029532700000000  0.6947142399999999   0.6727489300000000  0.1320522200000000  0.4038952300000000   0.6935108500000000  0.0970467300000000  0.1947142400000000   0.8529957500000001  0.5968493200000000  0.7985919000000000   0.8762611400000000  0.6362566400000000  0.5982069400000001   0.8529957500000001  0.4031506800000000  0.2985919000000000   0.8762611400000000  0.3637433600000000  0.0982069400000000   0.9318298000000000  0.2407538100000000  0.5099425000000000   0.9318298000000000  0.7592461900000000  0.0099425000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 263.413800     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     1 0.000 0.000 0.000