# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4aa1846a-e955-46e2-9bdc-1dc484ce56d2/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 Sc(HO)3 / R-3 (148) / materials id 626194](https://mdr.nims.go.jp/datasets/f290a04b-810f-4a38-a8ec-c107b0e8c352)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 Sc H O   1.0    10.9434898000000000   -0.0000000100000000    0.0000000000000000    -5.4717448900000001    9.4773401699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7570430600000000 Sc H O  12  36  36Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.2057597500000000  0.4459293800000000  0.4812420300000000   0.7942402500000000  0.5540706200000001  0.5187579700000000   0.9628543800000000  0.7523879400000000  0.5771886500000001   0.0371456200000000  0.2476120600000000  0.4228113500000000   0.2476120600000000  0.2104664400000000  0.5771886500000001   0.7523879400000000  0.7895335600000000  0.4228113500000000   0.5540706200000001  0.7598303700000000  0.4812420300000000   0.4459293800000000  0.2401696300000000  0.5187579700000000   0.2104664400000000  0.9628543800000000  0.4228113500000000   0.7895335600000000  0.0371456200000000  0.5771886500000001   0.7598303700000000  0.2057597500000000  0.5187579700000000   0.2401696300000000  0.7942402500000000  0.4812420300000000   0.8724264200000000  0.7792627200000000  0.8145753600000000   0.4609069200000000  0.8874039499999999  0.8520913000000000   0.6295210500000000  0.0857212700000000  0.9105219900000000   0.7038122800000000  0.5809453900000000  0.7561446800000000   0.9142787300000000  0.5437997800000001  0.9105219900000000   0.4190546100000000  0.1228668900000000  0.7561446800000000   0.2207372800000000  0.0931637000000000  0.8145753600000000   0.1125960500000000  0.5735029700000001  0.8520913000000000   0.8771331099999999  0.2961877200000000  0.7561446800000000   0.4562002200000000  0.3704789500000000  0.9105219900000000   0.4264970300000000  0.5390930800000000  0.8520913000000000   0.9068363000000000  0.1275735800000000  0.8145753600000000   0.5390930800000000  0.1125960500000000  0.1479087000000000   0.1275735800000000  0.2207372800000000  0.1854246400000000   0.2961877200000000  0.4190546100000000  0.2438553200000000   0.3704789500000000  0.9142787300000000  0.0894780100000000   0.5809453900000000  0.8771331099999999  0.2438553200000000   0.0857212700000000  0.4562002200000000  0.0894780100000000   0.8874039499999999  0.4264970300000000  0.1479087000000000   0.7792627200000000  0.9068363000000000  0.1854246400000000   0.5437997800000001  0.6295210500000000  0.0894780100000000   0.1228668900000000  0.7038122800000000  0.2438553200000000   0.0931637000000000  0.8724264200000000  0.1854246400000000   0.5735029700000001  0.4609069200000000  0.1479087000000000   0.1160309500000000  0.4000370100000000  0.5651984900000000   0.8839690500000000  0.5999629900000000  0.4348015100000000   0.0032587700000000  0.8378260300000000  0.6676588200000000   0.9967412300000000  0.1621739700000000  0.3323411800000000   0.1621739700000000  0.1654327300000000  0.6676588200000000   0.8378260300000000  0.8345672700000000  0.3323411800000000   0.5999629900000000  0.7159939399999999  0.5651984900000000   0.4000370100000000  0.2840060600000000  0.4348015100000000   0.1654327300000000  0.0032587700000000  0.3323411800000000   0.8345672700000000  0.9967412300000000  0.6676588200000000   0.7159939399999999  0.1160309500000000  0.4348015100000000   0.2840060600000000  0.8839690500000000  0.5651984900000000   0.7826976200000000  0.7333703400000000  0.8985318200000000   0.5506357200000001  0.9332963200000000  0.7681348400000000   0.6699254299999999  0.1711593700000000  0.0009921500000000   0.6634078999999999  0.4955073000000000  0.6656745200000000   0.8288406300000000  0.4987660700000000  0.0009921500000000   0.5044927000000000  0.1679006000000000  0.6656745200000000   0.2666296600000000  0.0493272700000000  0.8985318200000000   0.0667036800000000  0.6173393899999999  0.7681348400000000   0.8320993999999999  0.3365921000000000  0.6656745200000000   0.5012339299999999  0.3300745700000000  0.0009921500000000   0.3826606100000000  0.4493642800000000  0.7681348400000000   0.9506727300000000  0.2173023800000000  0.8985318200000000   0.4493642800000000  0.0667036800000000  0.2318651600000000   0.2173023800000000  0.2666296600000000  0.1014681800000000   0.3365921000000000  0.5044927000000000  0.3343254800000000   0.3300745700000000  0.8288406300000000  0.9990078500000000   0.4955073000000000  0.8320993999999999  0.3343254800000000   0.1711593700000000  0.5012339299999999  0.9990078500000000   0.9332963200000000  0.3826606100000000  0.2318651600000000   0.7333703400000000  0.9506727300000000  0.1014681800000000   0.4987660700000000  0.6699254299999999  0.9990078500000000   0.1679006000000000  0.6634078999999999  0.3343254800000000   0.0493272700000000  0.7826976200000000  0.1014681800000000   0.6173393899999999  0.5506357200000001  0.2318651600000000vasp-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