# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/686984e2-29d3-4bba-b062-815ba9739c3e/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 NaCa3RuO6 / R-3c (167) / materials id 6281](https://mdr.nims.go.jp/datasets/21157a2f-5401-438d-86fe-e9b5046473de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </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 Na Ca Ru   1.0     9.1005441499999993   -0.0000000000000000    0.0000000000000000    -4.5502720800000001    7.8813024299999999   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   11.0975757099999992 O Na Ca Ru  36   6  18   6Direct   0.8106543800000000  0.8392338200000000  0.3995369000000000   0.0285794400000000  0.1893456200000000  0.3995369000000000   0.1607661800000000  0.9714205600000000  0.3995369000000000   0.5059004899999999  0.1439877100000000  0.4337964300000000   0.6380872200000001  0.4940995100000000  0.4337964300000000   0.8560122900000000  0.3619127800000000  0.4337964300000000   0.1893456200000000  0.1607661800000000  0.6004631000000000   0.9714205600000000  0.8106543800000000  0.6004631000000000   0.8392338200000000  0.0285794400000000  0.6004631000000000   0.4940995100000000  0.8560122900000000  0.5662035700000000   0.1439877100000000  0.6380872200000001  0.5662035700000000   0.3619127800000000  0.5059004899999999  0.5662035700000000   0.4773210400000000  0.1725671600000000  0.7328702300000001   0.6952461100000000  0.5226789600000000  0.7328702300000001   0.8274328399999999  0.3047538900000000  0.7328702300000001   0.1725671600000000  0.4773210400000000  0.7671297699999999   0.3047538900000000  0.8274328399999999  0.7671297699999999   0.5226789600000000  0.6952461100000000  0.7671297699999999   0.8560122900000000  0.4940995100000000  0.9337964300000000   0.6380872200000001  0.1439877100000000  0.9337964300000000   0.5059004899999999  0.3619127800000000  0.9337964300000000   0.1607661800000000  0.1893456200000000  0.8995369000000000   0.8106543800000000  0.9714205600000000  0.8995369000000000   0.0285794400000000  0.8392338200000000  0.8995369000000000   0.1439877100000000  0.5059004899999999  0.0662035700000000   0.3619127800000000  0.8560122900000000  0.0662035700000000   0.4940995100000000  0.6380872200000001  0.0662035700000000   0.8392338200000000  0.8106543800000000  0.1004631000000000   0.9714205600000000  0.1607661800000000  0.1004631000000000   0.1893456200000000  0.0285794400000000  0.1004631000000000   0.5226789600000000  0.8274328399999999  0.2671297700000000   0.3047538900000000  0.4773210400000000  0.2671297700000000   0.1725671600000000  0.6952461100000000  0.2671297700000000   0.8274328399999999  0.5226789600000000  0.2328702300000000   0.4773210400000000  0.3047538900000000  0.2328702300000000   0.6952461100000000  0.1725671600000000  0.2328702300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6907432400000000  0.0240765700000000  0.4166666700000000   0.3333333300000000  0.3092567600000000  0.4166666700000000   0.9759234300000000  0.6666666700000000  0.4166666700000000   0.3092567600000000  0.9759234300000000  0.5833333300000000   0.6666666700000000  0.6907432400000000  0.5833333300000000   0.0240765700000000  0.3333333300000000  0.5833333300000000   0.3574099000000000  0.3574099000000000  0.7500000000000000   0.0000000000000000  0.6425901000000001  0.7500000000000000   0.6425901000000001  0.0000000000000000  0.7500000000000000   0.9759234300000000  0.3092567600000000  0.9166666700000000   0.3333333300000000  0.0240765700000000  0.9166666700000000   0.6907432400000000  0.6666666700000000  0.9166666700000000   0.0240765700000000  0.6907432400000000  0.0833333300000000   0.6666666700000000  0.9759234300000000  0.0833333300000000   0.3092567600000000  0.3333333300000000  0.0833333300000000   0.6425901000000001  0.6425901000000001  0.2500000000000000   0.0000000000000000  0.3574099000000000  0.2500000000000000   0.3574099000000000  0.0000000000000000  0.2500000000000000   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  0.6666666700000000vasp-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