# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da492ae5-0f51-47c9-be6c-9f59abf243a0/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 Pr2(SeO3)3 / P2_1/c (14) / materials id 683974](https://mdr.nims.go.jp/datasets/23d1235d-f4ea-4830-b5d3-e940a84557d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c> 108</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 Se O   1.0    16.8234156400000003    0.0000000000000000    0.0330976100000000     0.0000000000000000    7.0392245700000000    0.0000000000000000   -12.2674897900000008    0.0000000000000000   21.0905602099999996 Pr Se O  24  36 108Direct   0.0452474600000000  0.6732138900000000  0.9470068800000000   0.4171990300000000  0.6796007300000000  0.7380688200000001   0.4507144800000000  0.6411401500000000  0.0872835400000000   0.0494296300000000  0.6782503200000001  0.2867081800000000   0.9003406400000000  0.1381839900000000  0.8611477600000000   0.9003406400000000  0.3618160100000000  0.3611477600000000   0.5492855200000000  0.1411401500000000  0.4127164600000000   0.5492855200000000  0.3588598500000000  0.9127164600000000   0.9547525400000000  0.3267861100000000  0.0529931200000000   0.5828009700000000  0.1796007300000000  0.7619311800000000   0.4464006400000000  0.8543663900000000  0.9114936400000000   0.5535993600000000  0.3543663900000000  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0.3481000900000000  0.6684146100000000  0.1266537600000000   0.0208961000000000  0.3330120600000000  0.3259228000000000   0.8831900200000000  0.6295235200000000  0.4162191000000000   0.0208961000000000  0.1669879400000000  0.8259228000000001   0.1203266600000000  0.4096003000000000  0.9238905700000000   0.9492350800000000  0.8251967099999999  0.8379747500000000   0.3027007300000000  0.5843050000000001  0.4057957300000000   0.4783426600000000  0.1717601200000000  0.9677251600000000   0.4203282400000000  0.5112852900000000  0.9243524800000000   0.1203266600000000  0.0903997000000000  0.4238905700000000   0.3560281000000000  0.0776902800000000  0.1628666800000000   0.1168099800000000  0.3704764800000000  0.5837809000000000   0.7486432300000000  0.1838962000000000  0.3207586900000000   0.0952967900000000  0.1056184000000000  0.7538004800000000   0.4187600400000000  0.9839393000000000  0.0829549200000000   0.2357652000000000  0.0323788800000000  0.2291160100000000   0.9047032100000000  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0.9057957300000000   0.9608259900000000  0.8623902900000000  0.5070555100000000   0.9791039000000000  0.6669879400000001  0.6740771999999999   0.6972992700000000  0.0843050000000000  0.0942042700000000   0.5947266300000000  0.6495713100000000  0.9783108300000000   0.5812399600000000  0.4839393000000000  0.4170450800000000   0.7486432300000000  0.3161038000000000  0.8207586900000000   0.9476375800000000  0.5203384799999999  0.5406167100000000   0.6038967700000000  0.8551360700000000  0.1559825400000000   0.5216573400000000  0.8282398800000000  0.0322748400000000vasp-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     1     3     1 0.000 0.000 0.000