# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07f47509-94b0-45c5-9548-012b7ec63967/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 Ho4C7 / P2_1/c (14) / materials id 1154](https://mdr.nims.go.jp/datasets/abfe4f69-f730-48ba-97be-a84b981d39df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </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 C Ho   1.0     3.6381970799999999    0.0000000000000000   -0.0051995400000000     0.0000000000000000   12.3561964199999998    0.0000000000000000    -2.0770311299999999    0.0000000000000000   13.4615507200000000 C Ho  28  16Direct   0.2042520400000000  0.8825731700000000  0.9498844600000000   0.7957479600000000  0.3825731700000000  0.5501155400000000   0.7957479600000000  0.1174268300000000  0.0501155400000000   0.2042520400000000  0.6174268300000000  0.4498844600000000   0.1599803700000000  0.3622646100000000  0.3241405000000000   0.8400196300000000  0.8622646100000000  0.1758595000000000   0.8400196300000000  0.6377353900000000  0.6758595000000001   0.1599803700000000  0.1377353900000000  0.8241404999999999   0.7598867300000001  0.1113147700000000  0.4540034500000000   0.2401132700000000  0.6113147700000000  0.0459965500000000   0.2401132700000000  0.8886852300000000  0.5459965500000000   0.7598867300000001  0.3886852300000000  0.9540034500000000   0.4135766400000000  0.0829867200000000  0.2701611400000000   0.5864233599999999  0.5829867200000001  0.2298388600000000   0.5864233599999999  0.9170132800000000  0.7298388600000000   0.4135766400000000  0.4170132800000000  0.7701611400000000   0.3802799100000000  0.3282496200000000  0.1509619800000000   0.6197200899999999  0.8282496200000000  0.3490380200000000   0.6197200899999999  0.6717503800000000  0.8490380200000001   0.3802799100000000  0.1717503800000000  0.6509619799999999   0.5883427299999999  0.1055404100000000  0.3610133500000000   0.4116572700000000  0.6055404099999999  0.1389866500000000   0.4116572700000000  0.8944595900000000  0.6389866500000000   0.5883427299999999  0.3944595900000000  0.8610133500000000   0.3098513800000000  0.3495413300000000  0.2432090600000000   0.6901486200000000  0.8495413300000000  0.2567909400000000   0.6901486200000000  0.6504586700000000  0.7567909400000000   0.3098513800000000  0.1504586700000000  0.7432090600000000   0.3007974900000000  0.9847338700000000  0.1072322000000000   0.6992025100000000  0.4847338700000000  0.3927678000000000   0.6992025100000000  0.0152661300000000  0.8927678000000000   0.3007974900000000  0.5152661300000000  0.6072322000000000   0.1186887900000000  0.9617235800000000  0.3802487900000000   0.8813112100000000  0.4617235800000000  0.1197512100000000   0.8813112100000000  0.0382764200000000  0.6197512100000000   0.1186887900000000  0.5382764200000000  0.8802487900000000   0.8716289000000000  0.1960615800000000  0.2102600500000000   0.1283711000000000  0.6960615800000001  0.2897399500000000   0.1283711000000000  0.8039384199999999  0.7897399500000000   0.8716289000000000  0.3039384200000000  0.7102600500000000   0.2661974300000000  0.2386402200000000  0.9924295400000001   0.7338025699999999  0.7386402200000000  0.5075704599999999   0.7338025699999999  0.7613597800000000  0.0075704600000000   0.2661974300000000  0.2613597800000000  0.4924295400000000vasp-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     5     2     1 0.000 0.000 0.000