# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a67c046c-e615-4284-bf26-bf4d8ed78466/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 NaY(SeO3)2 / Pna2_1 (33) / materials id 559053](https://mdr.nims.go.jp/datasets/471e23b3-c45b-4912-9019-6cf1f060d208)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 Na Y Se O   1.0    12.5922318499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5577971500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3876174099999998 Na Y Se O   4   4   8  24Direct   0.6198950999999999  0.9913065800000000  0.7928531700000000   0.1198951000000000  0.5086934200000000  0.7928531700000000   0.3801049000000000  0.0086934200000000  0.2928531700000000   0.8801049000000000  0.4913065800000000  0.2928531700000000   0.0838847400000000  0.1762536000000000  0.2411028700000000   0.9161152600000000  0.8237464000000000  0.7411028700000000   0.4161152600000000  0.6762536000000000  0.7411028700000000   0.5838847400000000  0.3237464000000000  0.2411028700000000   0.1989785500000000  0.9686069400000000  0.7477228800000000   0.3010214500000000  0.4686069400000000  0.2477228800000000   0.4149246100000000  0.2681076700000000  0.7966190399999999   0.5850753900000000  0.7318923300000000  0.2966190400000000   0.6989785500000000  0.5313930600000000  0.7477228800000000   0.0850753900000000  0.7681076700000000  0.2966190400000000   0.8010214500000000  0.0313930600000000  0.2477228800000000   0.9149246100000000  0.2318923300000000  0.7966190399999999   0.4839056600000000  0.1489786200000000  0.9944412700000000   0.8000751699999999  0.8684720900000000  0.0616914400000000   0.6751957399999999  0.0998021300000000  0.1926231600000000   0.5148969799999998  0.5624535600000000  0.3825492100000000   0.5321394200000000  0.7780368400000000  0.0148784600000000   0.5160943400000000  0.8510213799999999  0.4944412700000000   0.2860298400000000  0.5432491200000000  0.5438184800000000   0.3000751700000000  0.6315279100000000  0.0616914400000000   0.0321394200000000  0.7219631600000000  0.0148784600000000   0.3248042600000000  0.9001978700000000  0.6926231600000000   0.2139701600000000  0.0432491200000000  0.0438184800000000   0.4678605800000000  0.2219631600000000  0.5148784600000000   0.8248042600000001  0.5998021300000000  0.6926231600000000   0.1751957400000000  0.4001978700000000  0.1926231600000000   0.9839056600000000  0.3510213800000000  0.9944412700000000   0.0148969800000000  0.9375464400000000  0.3825492100000000   0.6999248300000001  0.3684720900000000  0.5616914399999999   0.4851030200000000  0.4375464400000000  0.8825492100000000   0.0160943400000000  0.6489786200000001  0.4944412700000000   0.7139701600000000  0.4567508800000000  0.0438184800000000   0.1999248300000000  0.1315279100000000  0.5616914399999999   0.7860298400000000  0.9567508800000000  0.5438184800000000   0.9678605800000000  0.2780368400000000  0.5148784600000000   0.9851030200000001  0.0624535600000000  0.8825492100000000vasp-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     4 0.000 0.000 0.000