# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba38f7ff-f626-41f0-bb35-a484ba83b51b/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 625392](https://mdr.nims.go.jp/datasets/d277e282-59e8-4b84-9ee3-11953925f678)

## 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    11.3113310200000008    0.0000000000000000    0.0000000000000000    -5.6556655100000004    9.7959000100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9753584399999999 Lu H O  12  36  36Direct   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.7915188100000000  0.7516412200000000  0.5804234200000000   0.2084811900000000  0.2483587800000000  0.4195765800000000   0.2381063300000000  0.4418230600000000  0.4780745600000000   0.7618936700000000  0.5581769400000001  0.5219254400000000   0.7962832700000000  0.2381063300000000  0.5219254400000000   0.2037167300000000  0.7618936700000000  0.4780745600000000   0.0398775900000000  0.7915188100000000  0.4195765800000000   0.9601224100000000  0.2084811900000000  0.5804234200000000   0.7516412200000000  0.9601224100000000  0.4195765800000000   0.2483587800000000  0.0398775900000000  0.5804234200000000   0.4418230600000000  0.2037167300000000  0.5219254400000000   0.5581769400000001  0.7962832700000000  0.4780745600000000   0.4581854700000000  0.0849745500000000  0.9137567500000000   0.8751478600000000  0.5816921200000000  0.7529099100000000   0.9047730000000000  0.7751563900000000  0.8114078900000000   0.4285603400000000  0.8915102699999999  0.8552587700000001   0.4629499300000000  0.5714396600000000  0.8552587700000001   0.8703834000000000  0.0952270000000000  0.8114078900000000   0.7065442600000000  0.1248521400000000  0.7529099100000000   0.6267890800000000  0.5418145300000000  0.9137567500000000   0.4183078800000000  0.2934557400000000  0.7529099100000000   0.9150254500000000  0.3732109200000000  0.9137567500000000   0.1084897300000000  0.5370500700000000  0.8552587700000001   0.2248436100000000  0.1296166000000000  0.8114078900000000   0.1248521400000000  0.4183078800000000  0.2470900900000000   0.5418145300000000  0.9150254500000000  0.0862432500000000   0.5714396600000000  0.1084897300000000  0.1447412300000000   0.0952270000000000  0.2248436100000000  0.1885921100000000   0.1296166000000000  0.9047730000000000  0.1885921100000000   0.5370500700000000  0.4285603400000000  0.1447412300000000   0.3732109200000000  0.4581854700000000  0.0862432500000000   0.2934557400000000  0.8751478600000000  0.2470900900000000   0.0849745500000000  0.6267890800000000  0.0862432500000000   0.5816921200000000  0.7065442600000000  0.2470900900000000   0.7751563900000000  0.8703834000000000  0.1885921100000000   0.8915102699999999  0.4629499300000000  0.1447412300000000   0.8343209400000000  0.8341799500000000  0.6675122900000000   0.1656790600000000  0.1658200500000000  0.3324877100000000   0.2810465900000000  0.3989817700000000  0.5603648900000000   0.7189534100000000  0.6010182300000000  0.4396351100000000   0.8820648100000000  0.2810465900000000  0.4396351100000000   0.1179351900000000  0.7189534100000000  0.5603648900000000   0.0001409800000000  0.8343209400000000  0.3324877100000000   0.9998590200000000  0.1656790600000000  0.6675122900000000   0.8341799500000000  0.9998590200000000  0.3324877100000000   0.1658200500000000  0.0001409800000000  0.6675122900000000   0.3989817700000000  0.1179351900000000  0.4396351100000000   0.6010182300000000  0.8820648100000000  0.5603648900000000   0.5009876100000000  0.1675132900000000  0.0008456200000000   0.8323457300000000  0.4991533800000000  0.6658210500000000   0.9477132600000000  0.7323151100000000  0.8936982300000000   0.3856200800000000  0.9343515600000000  0.7729684400000000   0.5487314700000000  0.6143799200000000  0.7729684400000000   0.7846018600000000  0.0522867400000000  0.8936982300000000   0.6668076500000000  0.1676542700000000  0.6658210500000000   0.6665256900000001  0.4990123900000000  0.0008456200000000   0.5008466200000000  0.3331923500000000  0.6658210500000000   0.8324867100000000  0.3334743100000000  0.0008456200000000   0.0656484400000000  0.4512685300000000  0.7729684400000000   0.2676848900000000  0.2153981400000000  0.8936982300000000   0.1676542700000000  0.5008466200000000  0.3341789500000000   0.4990123900000000  0.8324867100000000  0.9991543800000000   0.6143799200000000  0.0656484400000000  0.2270315600000000   0.0522867400000000  0.2676848900000000  0.1063017700000000   0.2153981400000000  0.9477132600000000  0.1063017700000000   0.4512685300000000  0.3856200800000000  0.2270315600000000   0.3334743100000000  0.5009876100000000  0.9991543800000000   0.3331923500000000  0.8323457300000000  0.3341789500000000   0.1675132900000000  0.6665256900000001  0.9991543800000000   0.4991533800000000  0.6668076500000000  0.3341789500000000   0.7323151100000000  0.7846018600000000  0.1063017700000000   0.9343515600000000  0.5487314700000000  0.2270315600000000vasp-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