# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c4c55fd-eed9-480d-9ae3-a2c7f64a9611/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 Tb14(PbSe8)3 / C2 (5) / materials id 676110](https://mdr.nims.go.jp/datasets/7b1d5b75-457e-4d87-87e6-30e438f00e3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   6</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Tb Pb Se   1.0    12.2464398699999997    0.0000000000000000    0.0014356400000000     0.0000000000000000    8.6360332799999995    0.0000000000000000     6.1123186599999997    0.0000000000000000   18.4204368299999999 Tb Pb Se  28   6  48Direct   0.3333662900000000  0.5018727599999999  0.7128832199999999   0.2894955600000000  0.2507770000000000  0.5391389300000000   0.0060759200000000  0.4986873500000000  0.3701615200000000   0.9939240800000000  0.4986873500000000  0.6298384800000000   0.9593238800000000  0.2494077900000000  0.1976995200000000   0.1753362600000000  0.0057942200000000  0.0388853200000000   0.2105044400000000  0.7507770000000000  0.4608610700000000   0.1666337100000000  0.0018727600000000  0.2871167800000000   0.6254781800000000  0.2444279600000000  0.8781632300000000   0.6693571899999999  0.1247621000000000  0.1621948200000000   0.3745218200000000  0.2444279600000000  0.1218367700000000   0.3246637400000000  0.5057942200000001  0.9611146800000000   0.3306428100000000  0.1247621000000000  0.8378051800000000   0.5406761200000000  0.7494077900000000  0.8023004800000000   0.8333662900000001  0.0018727600000000  0.7128832199999999   0.7894955600000000  0.7507770000000000  0.5391389300000000   0.5060759200000000  0.9986873500000000  0.3701615200000000   0.4939240800000000  0.9986873500000000  0.6298384800000000   0.4593238800000000  0.7494077900000000  0.1976995200000000   0.6753362600000000  0.5057942200000001  0.0388853200000000   0.7105044400000000  0.2507770000000000  0.4608610700000000   0.6666337099999999  0.5018727599999999  0.2871167800000000   0.1254781800000000  0.7444279600000000  0.8781632300000000   0.1693571900000000  0.6247621000000000  0.1621948200000000   0.8745218200000000  0.7444279600000000  0.1218367700000000   0.8246637400000000  0.0057942200000000  0.9611146800000000   0.8306428100000001  0.6247621000000000  0.8378051800000000   0.0406761200000000  0.2494077900000000  0.8023004800000000   0.0000000000000000  0.1231593000000000  0.5000000000000000   0.6652702900000000  0.3761418600000000  0.6684267400000000   0.3347297100000000  0.3761418600000000  0.3315732600000000   0.5000000000000000  0.6231593000000000  0.5000000000000000   0.1652702900000000  0.8761418599999999  0.6684267400000000   0.8347297100000000  0.8761418599999999  0.3315732600000000   0.0037795100000000  0.8135198400000000  0.5831478200000000   0.2526736800000000  0.5641141199999999  0.5885788599999999   0.1739108800000000  0.3230698000000000  0.2448584300000000   0.4310899000000000  0.0653231600000000  0.2449912800000000   0.1399562700000000  0.4349631500000000  0.4681212300000000   0.2473263200000000  0.0641141200000000  0.4114211400000000   0.0592535700000000  0.1837467200000000  0.6373393500000000   0.3404462300000000  0.8277372800000000  0.9191034000000000   0.7750607300000000  0.6831846800000000  0.7057190799999999   0.9407464300000000  0.1837467200000000  0.3626606500000000   0.5289880900000000  0.4272089400000000  0.1956734400000000   0.8600437300000000  0.4349631500000000  0.5318787699999998   0.0955054000000000  0.0639186000000000  0.9166511200000000   0.3075347200000000  0.9234476600000000  0.1329050500000000   0.4044946000000000  0.5639186000000000  0.0833488800000000   0.2249392700000000  0.6831846800000000  0.2942809200000000   0.6089194700000000  0.1888153800000000  0.0348406400000000   0.4962204900000000  0.3135198400000000  0.4168521800000000   0.4710119100000000  0.4272089400000000  0.8043265600000000   0.5689101000000000  0.0653231600000000  0.7550087200000000   0.3910805300000000  0.1888153800000000  0.9651593600000000   0.1595537700000000  0.3277372800000000  0.0808966000000000   0.6924652800000000  0.9234476600000000  0.8670949500000000   0.3260891200000000  0.8230698000000000  0.7551415700000000   0.5037795100000000  0.3135198400000000  0.5831478200000000   0.7526736800000000  0.0641141200000000  0.5885788599999999   0.6739108800000000  0.8230698000000000  0.2448584300000000   0.9310899000000000  0.5653231599999999  0.2449912800000000   0.6399562700000000  0.9349631500000000  0.4681212300000000   0.7473263200000000  0.5641141199999999  0.4114211400000000   0.5592535700000000  0.6837467200000000  0.6373393500000000   0.8404462300000000  0.3277372800000000  0.9191034000000000   0.2750607300000000  0.1831846800000000  0.7057190799999999   0.4407464300000000  0.6837467200000000  0.3626606500000000   0.0289880900000000  0.9272089400000000  0.1956734400000000   0.3600437300000000  0.9349631500000000  0.5318787699999998   0.5955054000000000  0.5639186000000000  0.9166511200000000   0.8075347200000000  0.4234476600000000  0.1329050500000000   0.9044946000000000  0.0639186000000000  0.0833488800000000   0.7249392700000000  0.1831846800000000  0.2942809200000000   0.1089194700000000  0.6888153800000000  0.0348406400000000   0.9962204900000000  0.8135198400000000  0.4168521800000000   0.9710119100000000  0.9272089400000000  0.8043265600000000   0.0689101000000000  0.5653231599999999  0.7550087200000000   0.8910805300000000  0.6888153800000000  0.9651593600000000   0.6595537700000000  0.8277372800000000  0.0808966000000000   0.1924652800000000  0.4234476600000000  0.8670949500000000   0.8260891200000000  0.3230698000000000  0.7551415700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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