# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5ff0836-6a9f-48d6-a811-128e176a6508/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 Rb3AgO2 / P2_12_12_1 (19) / materials id 553907](https://mdr.nims.go.jp/datasets/c9649a4d-9115-476d-b31d-4450cfaa27d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</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 Rb Ag O   1.0    12.7763697900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8150019799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3772688700000000 Rb Ag O  48  16  32Direct   0.7949334700000000  0.5111521999999999  0.4896679500000000   0.2007424700000000  0.3046167300000000  0.1452723700000000   0.7148115700000000  0.0219320900000000  0.5088221100000000   0.5137242300000000  0.8012788100000000  0.5069579900000001   0.2530873900000000  0.0457394800000000  0.7627176900000000   0.5652203200000000  0.5806833499999999  0.3700309000000000   0.4862757700000000  0.3012788100000000  0.9930420100000000   0.0219512200000000  0.7868427500000000  0.0065945000000000   0.5114520100000000  0.9945236800000000  0.9252883600000000   0.2647736500000000  0.5461039500000000  0.2561745000000000   0.7851884300000000  0.9780679100000000  0.0088221100000000   0.6947517000000001  0.3028621600000000  0.6391994999999999   0.7647736500000000  0.9538960500000000  0.7438255000000000   0.7352263500000000  0.0461039500000000  0.2438255000000000   0.9958282800000000  0.7108080400000000  0.7761240000000000   0.4885479900000000  0.4945236800000000  0.5747116400000001   0.2949334700000000  0.9888478000000001  0.5103320499999999   0.2469126100000000  0.9542605199999999  0.2627176900000000   0.5041717200000000  0.2891919600000000  0.2761240000000000   0.0041717200000000  0.2108080400000000  0.7238760000000000   0.9347796800000000  0.4193166500000000  0.8700308999999999   0.2352263500000000  0.4538960500000000  0.7561745000000000   0.0137242300000000  0.6987211900000000  0.4930420100000000   0.0540931700000000  0.7499812100000001  0.2563238900000000   0.1947517000000000  0.1971378400000000  0.3608005000000000   0.7050665300000001  0.4888478000000000  0.9896679500000000   0.2851884300000000  0.5219320900000000  0.9911778900000000   0.2050665300000000  0.0111522000000000  0.0103320500000000   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0.9223753200000000   0.2260656300000000  0.2324641700000000  0.5912611700000000   0.0001844800000000  0.4978435400000000  0.3227973800000000   0.7739343700000000  0.7324641700000001  0.9087388300000000   0.1178819000000000  0.1202987900000000  0.5655528300000000   0.6636404100000000  0.8417548200000000  0.8928296400000000   0.8363595900000000  0.1582451800000000  0.3928296400000000   0.6139345300000000  0.9033432700000000  0.3561288700000000   0.1111763600000000  0.1092583600000000  0.1795458500000000   0.6178819000000000  0.3797012100000000  0.4344471700000000   0.1636404100000000  0.6582451800000000  0.1071703600000000   0.8860654700000000  0.0966567300000000  0.8561288700000000   0.3821181000000000  0.8797012100000000  0.0655528300000000   0.3852833700000000  0.1153217600000000  0.3383765300000000   0.3888236400000000  0.8907416400000000  0.6795458500000000   0.3860654700000000  0.4033432700000000  0.1438711300000000   0.8756370700000000  0.8678000100000001  0.5555832700000001   0.1535623500000000  0.8531502900000000  0.4165045800000000   0.3464376500000000  0.1468497100000000  0.9165045800000000   0.6535623500000001  0.6468497100000000  0.5834954200000000   0.3903591400000000  0.6140848300000000  0.8225219100000000   0.3756370700000000  0.6321999899999999  0.4444167300000000   0.8464376500000000  0.3531502900000000  0.0834954200000000   0.1147166300000000  0.8846782399999999  0.8383765300000000   0.6147166300000000  0.6153217600000001  0.1616234700000000   0.8903591399999999  0.8859151700000000  0.1774780900000000   0.3363595900000000  0.3417548200000000  0.6071703600000000   0.1139345300000000  0.5966567300000001  0.6438711300000000   0.8821181000000000  0.6202987900000000  0.9344471700000000   0.1096408600000000  0.3859151700000000  0.3225219100000000   0.1243629300000000  0.3678000100000000  0.9444167300000000   0.6096408600000001  0.1140848300000000  0.6774780899999999   0.8852833700000000  0.3846782400000000  0.6616234700000000   0.6111763600000000  0.3907416400000000  0.8204541500000000   0.6243629300000000  0.1321999900000000  0.0555832700000000   0.8888236400000000  0.6092583600000000  0.3204541500000000vasp-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