# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e4958c2-273a-4a81-834e-952661e4c538/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 Pr2Ti3(ClO4)2 / Pbcn (60) / materials id 554363](https://mdr.nims.go.jp/datasets/a0814d31-28f0-4c04-8a0d-b07cff914703)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</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 Ti Cl O   1.0    14.6983046900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5722902800000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0298300400000002 Pr Ti Cl O   8  12   8  32Direct   0.1604882100000000  0.8639436600000000  0.5220553999999999   0.8395117900000000  0.8639436600000000  0.9779446000000001   0.1604882100000000  0.1360563400000000  0.0220554000000000   0.8395117900000000  0.1360563400000000  0.4779446000000000   0.3395117900000000  0.3639436600000000  0.5220553999999999   0.6604882100000000  0.3639436600000000  0.9779446000000001   0.6604882100000000  0.6360563400000000  0.4779446000000000   0.3395117900000000  0.6360563400000000  0.0220554000000000   0.5000000000000000  0.0905983300000000  0.2500000000000000   0.0000000000000000  0.4094016700000000  0.7500000000000000   0.5000000000000000  0.9094016700000001  0.7500000000000000   0.1632944400000000  0.4225826400000000  0.1287846700000000   0.3367055600000000  0.0774173600000000  0.6287846699999999   0.8367055600000000  0.5774173600000000  0.8712153300000001   0.8367055600000000  0.4225826400000000  0.3712153300000000   0.0000000000000000  0.5905983299999999  0.2500000000000000   0.1632944400000000  0.5774173600000000  0.6287846699999999   0.3367055600000000  0.9225826400000000  0.1287846700000000   0.6632944400000000  0.0774173600000000  0.8712153300000001   0.6632944400000000  0.9225826400000000  0.3712153300000000   0.5740133100000000  0.6032195400000000  0.9829163100000000   0.4259866900000000  0.3967804600000000  0.0170836900000000   0.4259866900000000  0.6032195400000000  0.5170836900000000   0.0740133100000000  0.8967804600000000  0.0170836900000000   0.0740133100000000  0.1032195400000000  0.5170836900000000   0.9259866900000000  0.8967804600000000  0.4829163100000000   0.9259866900000000  0.1032195400000000  0.9829163100000000   0.5740133100000000  0.3967804600000000  0.4829163100000000   0.0768361900000000  0.5453919699999998  0.9369073900000000   0.7608149500000000  0.5300623600000001  0.1694969900000000   0.2391850500000000  0.5300623600000001  0.3305030100000000   0.2214589900000000  0.2976430200000000  0.2500640000000000   0.2608149500000000  0.0300623600000000  0.3305030100000000   0.5815905299999999  0.1821676000000000  0.0746618400000000   0.7785410100000000  0.7023569800000000  0.7499359999999999   0.7214589900000000  0.2023569800000000  0.7499359999999999   0.7391850500000000  0.0300623600000000  0.1694969900000000   0.2608149500000000  0.9699376400000000  0.8305030100000000   0.5815905299999999  0.8178324000000000  0.5746618400000000   0.7214589900000000  0.7976430200000000  0.2499360000000000   0.4231638100000000  0.9546080300000001  0.4369073900000000   0.9184094700000001  0.3178324000000000  0.5746618400000000   0.7391850500000000  0.9699376400000000  0.6694969900000001   0.9231638100000000  0.5453919699999998  0.5630926100000000   0.5768361900000001  0.0453919700000000  0.5630926100000000   0.9184094700000001  0.6821676000000000  0.0746618400000000   0.2214589900000000  0.7023569800000000  0.7500640000000001   0.9231638100000000  0.4546080300000000  0.0630926100000000   0.2391850500000000  0.4699376400000000  0.8305030100000000   0.4184094700000000  0.8178324000000000  0.9253381600000000   0.5768361900000001  0.9546080300000001  0.0630926100000000   0.0815905300000000  0.6821676000000000  0.4253381600000000   0.7608149500000000  0.4699376400000000  0.6694969900000001   0.0815905300000000  0.3178324000000000  0.9253381600000000   0.2785410100000000  0.7976430200000000  0.2500640000000000   0.4231638100000000  0.0453919700000000  0.9369073900000000   0.0768361900000000  0.4546080300000000  0.4369073900000000   0.4184094700000000  0.1821676000000000  0.4253381600000000   0.7785410100000000  0.2976430200000000  0.2499360000000000   0.2785410100000000  0.2023569800000000  0.7500640000000001vasp-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     2     4 0.000 0.000 0.000