# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a8f16b1-046e-49f1-ad2c-f1a96d6de6a7/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 Sr3HoRhO6 / R-3c (167) / materials id 18652](https://mdr.nims.go.jp/datasets/dac44df0-fc66-42f2-9167-751a6cd4ed96)

## 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>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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 Ho   1.0     9.7080580300000001    0.0000000000000000    0.0000000000000000    -4.8540290099999996    8.4074248699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2333722300000005 O Sr Rh Ho  36  18   6   6Direct   0.5101434600000000  0.3552726900000000  0.9459551500000000   0.8451292300000000  0.4898565400000000  0.9459551500000000   0.6447273099999999  0.1548707700000000  0.9459551500000000   0.8215374300000000  0.9780606400000000  0.8873781800000000   0.1565232100000000  0.1784625700000000  0.8873781800000000   0.0219393600000000  0.8434767900000000  0.8873781800000000   0.8231898800000000  0.3113939800000000  0.7207115100000000   0.4882041000000000  0.1768101200000000  0.7207115100000000   0.6886060199999999  0.5117959000000001  0.7207115100000000   0.5117959000000001  0.6886060199999999  0.7792884900000000   0.3113939800000000  0.8231898800000000  0.7792884900000000   0.1768101200000000  0.4882041000000000  0.7792884900000000   0.1768101200000000  0.6886060199999999  0.2792884900000000   0.5117959000000001  0.8231898800000000  0.2792884900000000   0.3113939800000000  0.4882041000000000  0.2792884900000000   0.4882041000000000  0.3113939800000000  0.2207115100000000   0.8231898800000000  0.5117959000000001  0.2207115100000000   0.6886060199999999  0.1768101200000000  0.2207115100000000   0.4898565400000000  0.6447273099999999  0.0540448500000000   0.1548707700000000  0.5101434600000000  0.0540448500000000   0.3552726900000000  0.8451292300000000  0.0540448500000000   0.1784625700000000  0.0219393600000000  0.1126218200000000   0.9780606400000000  0.1565232100000000  0.1126218200000000   0.8434767900000000  0.8215374300000000  0.1126218200000000   0.8434767900000000  0.0219393600000000  0.6126218200000000   0.1784625700000000  0.1565232100000000  0.6126218200000000   0.9780606400000000  0.8215374300000000  0.6126218200000000   0.1548707700000000  0.6447273099999999  0.5540448499999999   0.4898565400000000  0.8451292300000000  0.5540448499999999   0.3552726900000000  0.5101434600000000  0.5540448499999999   0.1565232100000000  0.9780606400000000  0.3873781800000000   0.8215374300000000  0.8434767900000000  0.3873781800000000   0.0219393600000000  0.1784625700000000  0.3873781800000000   0.8451292300000000  0.3552726900000000  0.4459551500000000   0.6447273099999999  0.4898565400000000  0.4459551500000000   0.5101434600000000  0.1548707700000000  0.4459551500000000   0.3333333300000000  0.0357082600000000  0.9166666700000000   0.9642917400000000  0.2976250700000000  0.9166666700000000   0.7023749300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.6309584100000001  0.7500000000000000   0.6309584100000001  0.0000000000000000  0.7500000000000000   0.3690415900000000  0.3690415900000000  0.7500000000000000   0.0000000000000000  0.3690415900000000  0.2500000000000000   0.6309584100000001  0.6309584100000001  0.2500000000000000   0.3690415900000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.9642917400000000  0.0833333300000000   0.2976250700000000  0.3333333300000000  0.0833333300000000   0.0357082600000000  0.7023749300000000  0.0833333300000000   0.6666666700000000  0.7023749300000000  0.5833333300000000   0.2976250700000000  0.9642917400000000  0.5833333300000000   0.0357082600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2976250700000000  0.4166666700000000   0.9642917400000000  0.6666666700000000  0.4166666700000000   0.7023749300000000  0.0357082600000000  0.4166666700000000   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  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-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