# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d62c23d-318e-4d17-986d-17c26ca02ce7/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 Lu(HO)3 / R-3 (148) / materials id 625468](https://mdr.nims.go.jp/datasets/7a9ea581-8c86-4f08-8813-60dce2c0929a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <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>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 Lu H O   1.0    11.3793609199999999    0.0000000000000000    0.0000000000000000    -5.6896804599999999    9.8548156500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8920796800000002 Lu H O  12  36  36Direct   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2503768100000000  0.7844742200000000  0.4301995400000000   0.4162898500000000  0.5488591199999999  0.9031338000000000   0.4001768800000000  0.4286204000000000  0.1400587700000000   0.2664897900000000  0.9047129400000000  0.1932745700000000   0.3048898100000000  0.0668435400000000  0.5266079000000000   0.3617768600000000  0.2664897900000000  0.8067254300000000   0.4659025800000000  0.2503768100000000  0.5698004600000000   0.2007640900000000  0.0829565200000000  0.7635328700000000   0.1178075500000000  0.2007640900000000  0.2364671300000000   0.5488591199999999  0.1325692400000000  0.0968662000000000   0.4286204000000000  0.0284435300000000  0.8599412300000000   0.2380462700000000  0.3048898100000000  0.4733921000000000   0.9170434800000000  0.1178075500000000  0.7635328700000000   0.0829565200000000  0.8821924500000000  0.2364671300000000   0.0668435400000000  0.7619537300000000  0.4733921000000000   0.9331564600000000  0.2380462700000000  0.5266079000000000   0.9715564700000000  0.4001768800000000  0.8599412300000000   0.0284435300000000  0.5998231199999999  0.1400587700000000   0.1325692400000000  0.5837101499999999  0.9031338000000000   0.8674307600000000  0.4162898500000000  0.0968662000000000   0.7844742200000000  0.5340974199999999  0.5698004600000000   0.2155257800000000  0.4659025800000000  0.4301995400000000   0.0952870600000000  0.3617768600000000  0.1932745700000000   0.9047129400000000  0.6382231400000000  0.8067254300000000   0.5837101499999999  0.4511408800000000  0.0968662000000000   0.7496231900000000  0.2155257800000000  0.5698004600000000   0.7335102099999999  0.0952870600000000  0.8067254300000000   0.5998231199999999  0.5713796000000000  0.8599412300000000   0.6382231400000000  0.7335102099999999  0.1932745700000000   0.6951101900000001  0.9331564600000000  0.4733921000000000   0.7992359099999999  0.9170434800000000  0.2364671300000000   0.5340974199999999  0.7496231900000000  0.4301995400000000   0.4511408800000000  0.8674307600000000  0.9031338000000000   0.8821924500000000  0.7992359099999999  0.7635328700000000   0.7619537300000000  0.6951101900000001  0.5266079000000000   0.5713796000000000  0.9715564700000000  0.1400587700000000   0.3350125100000000  0.8280660000000000  0.3455479200000000   0.3316541600000000  0.5052673300000000  0.9877854200000000   0.4454701200000000  0.3892421800000000  0.2227557600000000   0.2211965400000000  0.9440911500000000  0.1105775700000000   0.3895612600000000  0.1121367900000000  0.4439109100000000   0.2771054000000000  0.2211965400000000  0.8894224300000000   0.5069465000000000  0.3350125100000000  0.6544520800000000   0.1597201700000000  0.9983208300000000  0.6788812500000000   0.1613993400000000  0.1597201700000000  0.3211187500000000   0.5052673300000000  0.1736131600000000  0.0122145800000000   0.3892421800000000  0.9437720700000000  0.7772442400000000   0.2774244800000000  0.3895612600000000  0.5560890900000000   0.0016791700000000  0.1613993400000000  0.6788812500000000   0.9983208300000000  0.8386006600000000  0.3211187500000000   0.1121367900000000  0.7225755200000000  0.5560890900000000   0.8878632100000000  0.2774244800000000  0.4439109100000000   0.0562279300000000  0.4454701200000000  0.7772442400000000   0.9437720700000000  0.5545298800000000  0.2227557600000000   0.1736131600000000  0.6683458400000000  0.9877854200000000   0.8263868400000001  0.3316541600000000  0.0122145800000000   0.8280660000000000  0.4930535000000000  0.6544520800000000   0.1719340000000000  0.5069465000000000  0.3455479200000000   0.0559088500000000  0.2771054000000000  0.1105775700000000   0.9440911500000000  0.7228946000000001  0.8894224300000000   0.6683458400000000  0.4947326700000000  0.0122145800000000   0.6649874900000000  0.1719340000000000  0.6544520800000000   0.7788034600000000  0.0559088500000000  0.8894224300000000   0.5545298800000000  0.6107578200000000  0.7772442400000000   0.7228946000000001  0.7788034600000000  0.1105775700000000   0.6104387400000000  0.8878632100000000  0.5560890900000000   0.8402798300000001  0.0016791700000000  0.3211187500000000   0.4930535000000000  0.6649874900000000  0.3455479200000000   0.4947326700000000  0.8263868400000001  0.9877854200000000   0.8386006600000000  0.8402798300000001  0.6788812500000000   0.7225755200000000  0.6104387400000000  0.4439109100000000   0.6107578200000000  0.0562279300000000  0.2227557600000000vasp-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     3 0.000 0.000 0.000