# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbe5cc71-b377-4021-b69d-474681d6c354/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 Sr3ErRhO6 / R-3c (167) / materials id 17149](https://mdr.nims.go.jp/datasets/3f462275-d563-44f6-b75c-6b1be9ed009c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>   6</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_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 O Sr Rh Er   1.0     9.7008381099999994    0.0000000000000000    0.0000000000000000    -4.8504190500000002    8.4011722399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2105843099999998 O Sr Rh Er  36  18   6   6Direct   0.9782344600000000  0.8220361400000000  0.6132228800000000   0.8438016800000000  0.0217655400000000  0.6132228800000000   0.1779638600000000  0.1561983200000000  0.6132228800000000   0.3550988700000000  0.5104683500000000  0.5534437900000000   0.1553694800000000  0.6449011300000000  0.5534437900000000   0.4895316500000000  0.8446305199999999  0.5534437900000000   0.0217655400000000  0.1779638600000000  0.3867771200000000   0.1561983200000000  0.9782344600000000  0.3867771200000000   0.8220361400000000  0.8438016800000000  0.3867771200000000   0.6449011300000000  0.4895316500000000  0.4465562100000000   0.5104683500000000  0.1553694800000000  0.4465562100000000   0.8446305199999999  0.3550988700000000  0.4465562100000000   0.6449011300000000  0.1553694800000000  0.9465562100000000   0.5104683500000000  0.3550988700000000  0.9465562100000000   0.8446305199999999  0.4895316500000000  0.9465562100000000   0.0217655400000000  0.8438016800000000  0.8867771200000000   0.8220361400000000  0.9782344600000000  0.8867771200000000   0.1561983200000000  0.1779638600000000  0.8867771200000000   0.6884322000000000  0.5112971900000001  0.7201104500000000   0.8228649800000000  0.3115678000000000  0.7201104500000000   0.4887028100000000  0.1771350200000000  0.7201104500000000   0.3115678000000000  0.8228649800000000  0.7798895500000000   0.1771350200000000  0.4887028100000000  0.7798895500000000   0.5112971900000001  0.6884322000000000  0.7798895500000000   0.3115678000000000  0.4887028100000000  0.2798895500000000   0.1771350200000000  0.6884322000000000  0.2798895500000000   0.5112971900000001  0.8228649800000000  0.2798895500000000   0.6884322000000000  0.1771350200000000  0.2201104500000000   0.4887028100000000  0.3115678000000000  0.2201104500000000   0.8228649800000000  0.5112971900000001  0.2201104500000000   0.3550988700000000  0.8446305199999999  0.0534437900000000   0.4895316500000000  0.6449011300000000  0.0534437900000000   0.1553694800000000  0.5104683500000000  0.0534437900000000   0.9782344600000000  0.1561983200000000  0.1132228800000000   0.8438016800000000  0.8220361400000000  0.1132228800000000   0.1779638600000000  0.0217655400000000  0.1132228800000000   0.2976215300000000  0.9642882000000000  0.5833333300000000   0.0357118000000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7023784700000000  0.5833333300000000   0.7023784700000000  0.0357118000000000  0.4166666700000000   0.3333333300000000  0.2976215300000000  0.4166666700000000   0.9642882000000000  0.6666666700000000  0.4166666700000000   0.9642882000000000  0.2976215300000000  0.9166666700000000   0.7023784700000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0357118000000000  0.9166666700000000   0.3690451300000000  0.3690451300000000  0.7500000000000000   0.0000000000000000  0.6309548700000001  0.7500000000000000   0.6309548700000001  0.0000000000000000  0.7500000000000000   0.6309548700000001  0.6309548700000001  0.2500000000000000   0.3690451300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3690451300000000  0.2500000000000000   0.0357118000000000  0.7023784700000000  0.0833333300000000   0.6666666700000000  0.9642882000000000  0.0833333300000000   0.2976215300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000vasp-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     2 0.000 0.000 0.000