# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19ae258f-4323-489d-b83b-98472e09a330/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 Sr(IO3)2 / P2_1/c (14) / materials id 771750](https://mdr.nims.go.jp/datasets/e8613f78-6a88-42a0-8abb-de221918e026)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  96</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 Sr I O   1.0     7.4695358199999999    0.0000000000000000   -0.1288206400000000     0.0000000000000000   11.4421541799999993    0.0000000000000000    -5.5134678800000003    0.0000000000000000    7.1168094399999999 Sr I O   4   8  24Direct   0.7607104200000000  0.0940243300000000  0.9961186400000001   0.2392895800000000  0.5940243300000000  0.5038813599999998   0.7607104200000000  0.4059756700000000  0.4961186400000000   0.2392895800000000  0.9059756700000000  0.0038813600000000   0.6990315100000000  0.7815438000000000  0.9575662600000000   0.3009684900000000  0.2815438000000000  0.5424337400000000   0.2647058600000000  0.9237844600000000  0.4745255700000000   0.7352941399999999  0.4237844600000000  0.0254744300000000   0.2647058600000000  0.5762155400000000  0.9745255700000000   0.7352941399999999  0.0762155400000000  0.5254744300000000   0.6990315100000000  0.7184562000000000  0.4575662600000000   0.3009684900000000  0.2184562000000000  0.0424337400000000   0.8978579600000000  0.8894097900000000  0.9877543400000000   0.5996222600000001  0.0934131900000000  0.6400270299999999   0.5082861500000000  0.3917877000000000  0.5909747400000001   0.5624002200000000  0.7412801700000000  0.7107602700000000   0.4375997800000000  0.2412801700000000  0.7892397300000000   0.9282428600000000  0.2983011200000000  0.1294757200000000   0.9378989599999999  0.5432735000000000  0.1558477600000000   0.4917138500000000  0.8917877000000000  0.9090252599999999   0.0621010400000000  0.0432735000000000  0.3441522400000000   0.0717571400000000  0.7983011200000000  0.3705242800000000   0.4003777400000000  0.5934131899999999  0.8599729700000001   0.1021420400000000  0.3894097900000000  0.5122456600000000   0.8978579600000000  0.6105902100000000  0.4877543400000000   0.5996222600000001  0.4065868100000000  0.1400270300000000   0.9282428600000000  0.2016988800000000  0.6294757200000001   0.9378989599999999  0.9567265000000000  0.6558477600000000   0.5082861500000000  0.1082123000000000  0.0909747400000000   0.0621010400000000  0.4567265000000000  0.8441522400000000   0.0717571400000000  0.7016988800000000  0.8705242800000000   0.5624002200000000  0.7587198300000000  0.2107602700000000   0.4375997800000000  0.2587198300000000  0.2892397300000000   0.4917138500000000  0.6082122999999999  0.4090252600000000   0.4003777400000000  0.9065868100000000  0.3599729700000000   0.1021420400000000  0.1105902100000000  0.0122456600000000vasp-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     3 0.000 0.000 0.000