# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c94fdf0b-ae1c-467a-9ca7-24af2ecf1e47/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 PrNb3O9 / P2_1/c (14) / materials id 558373](https://mdr.nims.go.jp/datasets/f72b524d-bc6f-4b30-af85-5fe590f4205b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  72</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 Pr Nb O   1.0     5.3899628399999999    0.0000000000000000   -0.0034028800000000     0.0000000000000000    7.6375653799999998    0.0000000000000000    -0.5951332600000000    0.0000000000000000   16.4803243399999992 Pr Nb O   4  12  36Direct   0.0334195100000000  0.7500063000000000  0.4674361100000000   0.9665804900000000  0.2500063000000000  0.0325638900000000   0.0334195100000000  0.7499937000000000  0.9674361100000000   0.9665804900000000  0.2499937000000000  0.5325638900000000   0.0083648500000000  0.5267410600000000  0.2487069300000000   0.0083648500000000  0.9732589400000000  0.7487069300000000   0.4719448000000000  0.5141989100000000  0.5998234499999999   0.5229162800000000  0.0020267000000000  0.3999646500000000   0.5229162800000000  0.4979733000000000  0.8999646500000000   0.4770837200000000  0.5020267000000000  0.1000353500000000   0.9916351500000000  0.4732589400000000  0.7512930700000000   0.4719448000000000  0.9858010900000000  0.0998234500000000   0.9916351500000000  0.0267410600000000  0.2512930700000000   0.4770837200000000  0.9979733000000000  0.6000353500000000   0.5280551999999998  0.0141989100000000  0.9001765500000000   0.5280551999999998  0.4858010900000000  0.4001765500000000   0.8490291800000000  0.5619679500000000  0.3569907100000000   0.7365990200000000  0.9619683900000000  0.5173335400000000   0.2637972800000000  0.0368713700000000  0.9829451700000000   0.1509708200000000  0.4380320500000000  0.6430092900000000   0.8490291800000000  0.9380320500000000  0.8569907100000000   0.3476608400000000  0.7513642200000000  0.5800778600000001   0.1472111900000000  0.0560517600000000  0.6428140300000000   0.3223351600000000  0.4456188700000000  0.8094417400000000   0.5591986500000000  0.2500437400000000  0.0949376200000000   0.4408013500000000  0.7500437400000000  0.4050623800000000   0.7362027200000000  0.5368713700000001  0.5170548300000000   0.0986062300000000  0.7560691900000001  0.2404286900000000   0.6523391599999999  0.2486357800000000  0.4199221400000000   0.4408013500000000  0.7499562600000000  0.9050623799999999   0.6523391599999999  0.2513642200000000  0.9199221399999999   0.1472111900000000  0.4439482400000000  0.1428140300000000   0.3223351600000000  0.0543811300000000  0.3094417400000000   0.2637972800000000  0.4631286300000000  0.4829451700000000   0.6776648400000000  0.5543811300000000  0.1905582600000000   0.7362027200000000  0.9631286300000000  0.0170548300000000   0.8527888100000001  0.9439482400000000  0.3571859700000000   0.7365990200000000  0.5380316100000000  0.0173335400000000   0.2634009800000000  0.4619683900000000  0.9826664600000000   0.6811982100000000  0.9487787400000000  0.1897784700000000   0.3476608400000000  0.7486357800000000  0.0800778600000000   0.8527888100000001  0.5560517600000000  0.8571859700000000   0.9013937700000000  0.2560691900000000  0.2595713100000000   0.3188017900000000  0.0512212600000000  0.8102215300000000   0.6776648400000000  0.9456188700000000  0.6905582600000000   0.9013937700000000  0.2439308100000000  0.7595713100000000   0.6811982100000000  0.5512212599999999  0.6897784700000000   0.3188017900000000  0.4487787400000000  0.3102215300000000   0.0986062300000000  0.7439308099999999  0.7404286900000000   0.1509708200000000  0.0619679500000000  0.1430092900000000   0.5591986500000000  0.2499562600000000  0.5949376200000001   0.2634009800000000  0.0380316100000000  0.4826664600000000vasp-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     4     3     1 0.000 0.000 0.000