# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0783ee2a-13ca-4189-b436-908a27d4b0b3/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 PrTa3O9 / P2_1/m (11) / materials id 558248](https://mdr.nims.go.jp/datasets/9956af32-d03f-49ef-b7d5-862396246fda)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pr Ta O   1.0     5.4103413700000003    0.0000000000000000   -0.0007717200000000     0.0000000000000000    7.5578866500000004    0.0000000000000000    -0.3531454500000000    0.0000000000000000    8.2054142399999996 Pr Ta O   2   6  18Direct   0.5339650300000001  0.7500000000000000  0.9333152800000000   0.4660349700000000  0.2500000000000000  0.0666847200000000   0.9727059600000000  0.5070156200000000  0.1981764600000000   0.9727059600000000  0.9929843800000000  0.1981764600000000   0.0272940400000000  0.0070156200000000  0.8018235400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0272940400000000  0.4929843800000000  0.8018235400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8177558600000000  0.0484365600000000  0.6218423700000000   0.1822441400000000  0.9515634400000000  0.3781576300000000   0.3461754800000000  0.9439974100000000  0.7131289800000000   0.1479641400000000  0.2500000000000000  0.8394065200000000   0.2339643500000000  0.9623139700000000  0.0327626800000000   0.3461754800000000  0.5560025900000001  0.7131289800000000   0.8177558600000000  0.4515634400000000  0.6218423700000000   0.7660356500000001  0.4623139700000000  0.9672373200000000   0.4146310800000000  0.2500000000000000  0.5161910199999999   0.6538245200000000  0.0560025900000000  0.2868710200000000   0.0568646400000000  0.2500000000000000  0.1876035500000000   0.6538245200000000  0.4439974100000000  0.2868710200000000   0.9431353600000000  0.7500000000000000  0.8123964500000000   0.1822441400000000  0.5484365600000001  0.3781576300000000   0.7660356500000001  0.0376860300000000  0.9672373200000000   0.2339643500000000  0.5376860299999999  0.0327626800000000   0.8520358600000000  0.7500000000000000  0.1605934800000000   0.5853689200000001  0.7500000000000000  0.4838089800000000vasp-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     2 0.000 0.000 0.000