# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/086c6e74-f99c-4e22-b7d7-fd9e86ab1474/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 Cs4MgZr3(PO4)6 / P2_1 (4) / materials id 690929](https://mdr.nims.go.jp/datasets/55e3448e-161c-452b-a70e-ba110dc0d78a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   2</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   6</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 = 525.107700     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 Cs Mg Zr P O   1.0    10.3182560500000005    0.0000000000000000    0.0013237400000000     0.0000000000000000   10.3144391300000002    0.0000000000000000    -0.0197075100000000    0.0000000000000000   10.3301868599999995 Cs Mg Zr P O   8   2   6  12  48Direct   0.6874061499999999  0.9340174100000000  0.4354056200000000   0.5478684800000000  0.2077720400000000  0.7819720400000000   0.4521315200000000  0.7077720400000000  0.2180279600000000   0.3125938500000000  0.4340174100000000  0.5645943800000000   0.1767064900000000  0.0701655600000000  0.0717935000000000   0.0361921100000000  0.7918159100000000  0.6960221300000000   0.9638078900000000  0.2918159100000000  0.3039778700000000   0.8232935100000001  0.5701655600000000  0.9282065000000000   0.1047224800000000  0.6444536800000000  0.3565431900000000   0.8952775200000000  0.1444536800000000  0.6434568100000000   0.6668950100000000  0.5866098700000000  0.5856291300000001   0.6097866900000000  0.3584690100000000  0.1432363700000000   0.3902133100000000  0.8584690100000000  0.8567636300000000   0.3331049900000000  0.0866098700000000  0.4143708700000000   0.1595480600000000  0.4127087700000000  0.9112028000000000   0.8404519400000000  0.9127087700000001  0.0887972000000000   0.7110390600000001  0.8773650600000000  0.7722569600000000   0.6259136900000000  0.2708762100000000  0.4605961800000000   0.5221287299999999  0.0411141700000000  0.1261902600000000   0.4778712700000000  0.5411141699999999  0.8738097400000000   0.3740863100000000  0.7708762100000000  0.5394038200000000   0.2889609400000000  0.3773650600000000  0.2277430400000000   0.2031547800000000  0.1240299200000000  0.7293635600000000   0.1270892100000000  0.7281861400000000  0.0461321300000000   0.0193330500000000  0.9556953300000000  0.3795812200000000   0.9806669500000000  0.4556953300000000  0.6204187800000001   0.8729107899999999  0.2281861400000000  0.9538678700000000   0.7968452200000000  0.6240299200000000  0.2706364400000000   0.7441866500000001  0.6428166500000000  0.4104565500000000   0.7251746000000000  0.7458041500000000  0.6982591899999999   0.7282716300000001  0.2042763900000000  0.5407895600000000   0.7055732699999999  0.5226083200000000  0.2034624800000000   0.6620576200000000  0.9928645000000000  0.1452404500000000   0.6629441300000001  0.2715455600000000  0.3144347700000000   0.6039501899999999  0.4136028600000000  0.5047035600000001   0.5643281499999999  0.9124493600000000  0.7745147900000000   0.5462138100000000  0.4579754100000000  0.9781369700000000   0.5545835900000000  0.5243147500000001  0.7465561199999999   0.5210128100000000  0.1841319100000000  0.0832719100000000   0.4942094600000000  0.1977429900000000  0.4738072900000000   0.5057905400000000  0.6977429900000001  0.5261927100000000   0.4789871900000000  0.6841319100000001  0.9167280900000000   0.4454164100000000  0.0243147500000000  0.2534438800000000   0.4537861900000000  0.9579754100000000  0.0218630300000000   0.4356718500000000  0.4124493600000000  0.2254852100000000   0.3960498100000000  0.9136028600000000  0.4952964400000000   0.3370558700000000  0.7715455600000000  0.6855652300000000   0.3379423800000000  0.4928645000000000  0.8547595500000000   0.2944267300000000  0.0226083200000000  0.7965375200000000   0.2717283700000000  0.7042763900000000  0.4592104400000000   0.2748254000000000  0.2458041500000000  0.3017408100000000   0.2558133500000000  0.1428166500000000  0.5895434500000001   0.2433771500000000  0.3550614400000000  0.0859532400000000   0.2255518200000000  0.2532675800000000  0.8046324700000000   0.2289738100000000  0.7959088599999999  0.9565372500000000   0.2112623100000000  0.4809800200000000  0.2950964900000000   0.1622747700000000  0.0057236300000000  0.3574941100000000   0.1702673100000000  0.7330884200000001  0.1853086500000000   0.1083227500000000  0.5883798400000000  0.9933565800000000   0.0643525900000000  0.0795447100000000  0.7349787700000000   0.0467765300000000  0.5424653600000000  0.5218104200000000   0.0521630000000000  0.4753611100000000  0.7550967500000000   0.0173069900000000  0.8132202200000000  0.4149399900000000   0.9976308800000000  0.8035868700000000  0.0235150800000000   0.0023691200000000  0.3035868700000000  0.9764849200000000   0.9826930100000000  0.3132202200000000  0.5850600100000001   0.9478370000000000  0.9753611100000000  0.2449032500000000   0.9532234700000000  0.0424653600000000  0.4781895800000000   0.9356474100000000  0.5795447100000000  0.2650212300000000   0.8916772500000000  0.0883798400000000  0.0066434200000000   0.8297326899999999  0.2330884200000000  0.8146913500000000   0.8377252300000000  0.5057236300000000  0.6425058900000000   0.7887376900000000  0.9809800200000000  0.7049035100000001   0.7710261899999999  0.2959088600000000  0.0434627500000000   0.7744481800000000  0.7532675799999999  0.1953675300000000   0.7566228500000001  0.8550614400000001  0.9140467600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000