# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/859760b1-c78c-4e71-968b-d69249aae2f0/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 K3B12H12I / R-3m (166) / materials id 24240](https://mdr.nims.go.jp/datasets/1f73611e-4267-4b23-9741-08aefd0150f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   9</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B K I   1.0    10.0736670499999992    0.0000000000000000    0.0000000000000000    -5.0368335300000000    8.7240515799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0702426000000003 H B K I  36  36   9   3Direct   0.6593691100000000  0.8296845500000000  0.6160133500000000   0.1703154500000000  0.3406308900000000  0.6160133500000000   0.1703154500000000  0.8296845500000000  0.6160133500000000   0.8296845500000000  0.1703154500000000  0.3839866500000000   0.7987631100000000  0.8993815700000000  0.7921903800000000   0.1006184300000000  0.2012368900000000  0.7921903800000000   0.1006184300000000  0.8993815700000000  0.7921903800000000   0.8993815700000000  0.1006184300000000  0.2078096200000000   0.2012368900000000  0.1006184300000000  0.2078096200000000   0.8993815700000000  0.7987631100000000  0.2078096200000000   0.3406308900000000  0.1703154500000000  0.3839866500000000   0.8296845500000000  0.6593691100000000  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0.1320964400000000  0.5660482400000000  0.4588570500000000   0.4339517600000000  0.8679035600000000  0.4588570500000000   0.4339517600000000  0.5660482400000000  0.4588570500000000   0.2327149000000000  0.7672851000000001  0.8744762900000000   0.5345702200000000  0.7672851000000001  0.8744762900000000   0.2327149000000000  0.4654297800000000  0.8744762900000000   0.6739642299999999  0.8369821100000000  0.0506533200000000   0.1630178900000000  0.3260357700000000  0.0506533200000000   0.7615807300000000  0.2384192700000000  0.3620865500000000   0.2384192700000000  0.7615807300000000  0.6379134500000000   0.2384192700000000  0.4768385300000000  0.6379134500000000   0.5231614700000000  0.7615807300000000  0.6379134500000000   0.1170882600000000  0.0585441200000000  0.1211320300000000   0.9414558800000000  0.8829117399999999  0.1211320300000000   0.9414558800000000  0.0585441200000000  0.1211320300000000   0.0585441200000000  0.9414558800000000  0.8788679699999999   0.8829117399999999  0.9414558800000000  0.8788679699999999   0.0585441200000000  0.1170882600000000  0.8788679699999999   0.4768385300000000  0.2384192700000000  0.3620865500000000   0.7615807300000000  0.5231614700000000  0.3620865500000000   0.4282474000000000  0.5717525999999999  0.6954198800000000   0.9050859300000000  0.0949140700000000  0.9712467900000000   0.9050859300000000  0.8101718600000000  0.9712467900000000   0.1898281400000000  0.0949140700000000  0.9712467900000000   0.7837549300000000  0.3918774500000000  0.4544653600000000   0.6081225500000000  0.2162450700000000  0.4544653600000000   0.6081225500000000  0.3918774500000000  0.4544653600000000   0.7252107900000000  0.2747892100000000  0.2122013100000000   0.5495784100000001  0.2747892100000000  0.2122013100000000   0.7252107900000000  0.4504215900000000  0.2122013100000000   0.1435051900000000  0.5717525999999999  0.6954198800000000   0.4282474000000000  0.8564948100000001  0.6954198800000000   0.0949140700000000  0.9050859300000000  0.0287532100000000   0.5717525999999999  0.4282474000000000  0.3045801200000000   0.5717525999999999  0.1435051900000000  0.3045801200000000   0.8564948100000001  0.4282474000000000  0.3045801200000000   0.4504215900000000  0.7252107900000000  0.7877986900000000   0.2747892100000000  0.5495784100000001  0.7877986900000000   0.2747892100000000  0.7252107900000000  0.7877986900000000   0.3918774500000000  0.6081225500000000  0.5455346400000001   0.2162450700000000  0.6081225500000000  0.5455346400000001   0.3918774500000000  0.7837549300000000  0.5455346400000001   0.8101718600000000  0.9050859300000000  0.0287532100000000   0.0949140700000000  0.1898281400000000  0.0287532100000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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