# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fbf2354-1b72-43b3-9213-c9511f6e34d0/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 626193](https://mdr.nims.go.jp/datasets/37f907b4-e9a7-4877-b1ff-13c2e640b7d1)

## 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    11.0122073000000000   -0.0000000100000000    0.0000000000000000    -5.5061036500000000    9.5368512699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6726679999999998 Sc H O  12  36  36Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.4146156700000000  0.5506602700000001  0.8987844500000000   0.2520509900000000  0.7826730600000000  0.4345488900000000   0.2694320900000000  0.9052820699999999  0.1903320800000000   0.3972345800000000  0.4280512700000000  0.1430012500000000   0.1972887500000000  0.0812823400000000  0.7678822199999999   0.4693779200000000  0.2520509900000000  0.5654511099999999   0.3641500200000000  0.2694320900000000  0.8096679200000000   0.3025166400000000  0.0639012400000000  0.5236654199999999   0.4280512700000000  0.0308166900000000  0.8569987500000000   0.2386154000000000  0.3025166400000000  0.4763345800000000   0.1160064000000000  0.1972887500000000  0.2321177800000000   0.5506602700000001  0.1360445800000000  0.1012155500000000   0.0812823400000000  0.8839936000000000  0.2321177800000000   0.9187176600000000  0.1160064000000000  0.7678822199999999   0.9360987600000000  0.2386154000000000  0.5236654199999999   0.0639012400000000  0.7613846000000000  0.4763345800000000   0.8639554200000000  0.4146156700000000  0.1012155500000000   0.1360445800000000  0.5853843300000000  0.8987844500000000   0.0308166900000000  0.6027654200000000  0.1430012500000000   0.9691833100000000  0.3972345800000000  0.8569987500000000   0.0947179300000000  0.3641500200000000  0.1903320800000000   0.9052820699999999  0.6358499799999999  0.8096679200000000   0.7826730600000000  0.5306220800000000  0.5654511099999999   0.2173269400000000  0.4693779200000000  0.4345488900000000   0.7479490100000000  0.2173269400000000  0.5654511099999999   0.5853843300000000  0.4493397300000000  0.1012155500000000   0.6027654200000000  0.5719487300000000  0.8569987500000000   0.7305679100000000  0.0947179300000000  0.8096679200000000   0.5306220800000000  0.7479490100000000  0.4345488900000000   0.8027112500000000  0.9187176600000000  0.2321177800000000   0.6974833600000000  0.9360987600000000  0.4763345800000000   0.6358499799999999  0.7305679100000000  0.1903320800000000   0.7613846000000000  0.6974833600000000  0.5236654199999999   0.5719487300000000  0.9691833100000000  0.1430012500000000   0.4493397300000000  0.8639554200000000  0.8987844500000000   0.8839936000000000  0.8027112500000000  0.7678822199999999   0.3275932100000000  0.5049124899999999  0.9882617900000000   0.3390734600000000  0.8284208399999999  0.3450715500000000   0.2219380400000000  0.9458881300000000  0.1053142000000000   0.4447286300000000  0.3874452000000000  0.2280191300000000   0.1560140400000000  0.9942598700000000  0.6784048800000000   0.5106526200000000  0.3390734600000000  0.6549284500000000   0.2760499200000000  0.2219380400000000  0.8946858000000000   0.3906167500000000  0.1113952900000000  0.4386475400000000   0.3874452000000000  0.9427165800000000  0.7719808700000000   0.2792214700000000  0.3906167500000000  0.5613524599999999   0.1617541700000000  0.1560140400000000  0.3215951200000000   0.5049124899999999  0.1773192900000000  0.0117382100000000   0.9942598700000000  0.8382458300000000  0.3215951200000000   0.0057401300000000  0.1617541700000000  0.6784048800000000   0.8886047100000000  0.2792214700000000  0.4386475400000000   0.1113952900000000  0.7207785300000000  0.5613524599999999   0.8226807100000000  0.3275932100000000  0.0117382100000000   0.1773192900000000  0.6724067899999999  0.9882617900000000   0.9427165800000000  0.5552713700000000  0.2280191300000000   0.0572834200000000  0.4447286300000000  0.7719808700000000   0.0541118700000000  0.2760499200000000  0.1053142000000000   0.9458881300000000  0.7239500800000001  0.8946858000000000   0.8284208399999999  0.4893473800000000  0.6549284500000000   0.1715791600000000  0.5106526200000000  0.3450715500000000   0.6609265400000000  0.1715791600000000  0.6549284500000000   0.6724067899999999  0.4950875100000000  0.0117382100000000   0.5552713700000000  0.6125548000000001  0.7719808700000000   0.7780619600000001  0.0541118700000000  0.8946858000000000   0.4893473800000000  0.6609265400000000  0.3450715500000000   0.8439859600000000  0.0057401300000000  0.3215951200000000   0.6093832500000000  0.8886047100000000  0.5613524599999999   0.7239500800000001  0.7780619600000001  0.1053142000000000   0.7207785300000000  0.6093832500000000  0.4386475400000000   0.6125548000000001  0.0572834200000000  0.2280191300000000   0.4950875100000000  0.8226807100000000  0.9882617900000000   0.8382458300000000  0.8439859600000000  0.6784048800000000vasp-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