# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4604c67-d92f-4238-b09d-bd0f90fbdfc8/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 Pr3CCl5 / C2/c (15) / materials id 571490](https://mdr.nims.go.jp/datasets/c99be4bc-baae-4f62-b9fd-fb0d287bdf3a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 C Cl   1.0    13.8453322700000001    0.0000000000000000   -0.0022943100000000     0.0000000000000000    8.6104161700000006    0.0000000000000000    -2.0046851700000001    0.0000000000000000   15.5480550399999995 Pr C Cl  24   8  40Direct   0.2164020800000000  0.8741870200000000  0.7039725500000000   0.3730295000000000  0.9104647100000000  0.0621894500000000   0.7835979200000001  0.1258129800000000  0.2960274500000000   0.6269705000000000  0.9104647100000000  0.4378105500000000   0.6413175500000000  0.3548916400000000  0.4535115300000000   0.7835979200000001  0.8741870200000000  0.7960274500000000   0.3586824500000000  0.3548916400000000  0.0464884700000000   0.6269705000000000  0.0895352900000000  0.9378105500000000   0.3586824500000000  0.6451083600000000  0.5464884700000000   0.3730295000000000  0.0895352900000000  0.5621894500000000   0.2164020800000000  0.1258129800000000  0.2039725500000000   0.6413175500000000  0.6451083600000000  0.9535115300000000   0.7164020799999999  0.3741870200000000  0.7039725500000000   0.8730295000000000  0.4104647100000000  0.0621894500000000   0.2835979200000000  0.6258129800000001  0.2960274500000000   0.1269705000000000  0.4104647100000000  0.4378105500000000   0.1413175500000000  0.8548916400000000  0.4535115300000000   0.2835979200000000  0.3741870200000000  0.7960274500000000   0.8586824500000000  0.8548916400000000  0.0464884700000000   0.1269705000000000  0.5895352899999999  0.9378105500000000   0.8586824500000000  0.1451083600000000  0.5464884700000000   0.8730295000000000  0.5895352899999999  0.5621894500000000   0.7164020799999999  0.6258129800000001  0.2039725500000000   0.1413175500000000  0.1451083600000000  0.9535115300000000   0.7295064700000000  0.1189432300000000  0.4296289200000000   0.2704935300000000  0.1189432300000000  0.0703710800000000   0.7295064700000000  0.8810567700000000  0.9296289200000000   0.2704935300000000  0.8810567700000000  0.5703710799999999   0.2295064700000000  0.6189432300000000  0.4296289200000000   0.7704935300000000  0.6189432300000000  0.0703710800000000   0.2295064700000000  0.3810567700000000  0.9296289200000000   0.7704935300000000  0.3810567700000000  0.5703710799999999   0.4810382100000000  0.1349974000000000  0.4182510700000000   0.5189617900000000  0.8650026000000000  0.5817489300000001   0.6329167000000000  0.3509425400000000  0.2641634000000000   0.5260948999999999  0.3758497500000000  0.5992680300000000   0.4739051000000000  0.6241502500000000  0.4007319700000000   0.3670833000000000  0.6490574600000000  0.7358366000000001   0.3726464100000000  0.0916168900000000  0.7432621900000000   0.7612745400000001  0.1390105900000000  0.0944972100000000   0.5189617900000000  0.1349974000000000  0.0817489300000000   0.6273535900000000  0.9083831099999999  0.2567378100000000   0.3726464100000000  0.9083831099999999  0.2432621900000000   0.6329167000000000  0.6490574600000000  0.7641633999999999   0.5260948999999999  0.6241502500000000  0.0992680300000000   0.4739051000000000  0.3758497500000000  0.9007319700000000   0.2387254600000000  0.1390105900000000  0.4055027900000000   0.7612745400000001  0.8609894100000000  0.5944972100000000   0.6273535900000000  0.0916168900000000  0.7567378100000000   0.3670833000000000  0.3509425400000000  0.2358366000000000   0.2387254600000000  0.8609894100000000  0.9055027900000000   0.4810382100000000  0.8650026000000000  0.9182510699999999   0.9810382100000000  0.6349974000000000  0.4182510700000000   0.0189617900000000  0.3650026000000000  0.5817489300000001   0.1329167000000000  0.8509425400000000  0.2641634000000000   0.0260949000000000  0.8758497500000000  0.5992680300000000   0.9739051000000000  0.1241502500000000  0.4007319700000000   0.8670833000000000  0.1490574600000000  0.7358366000000001   0.8726464100000000  0.5916168900000001  0.7432621900000000   0.2612745400000000  0.6390105900000000  0.0944972100000000   0.0189617900000000  0.6349974000000000  0.0817489300000000   0.1273535900000000  0.4083831100000000  0.2567378100000000   0.8726464100000000  0.4083831100000000  0.2432621900000000   0.1329167000000000  0.1490574600000000  0.7641633999999999   0.0260949000000000  0.1241502500000000  0.0992680300000000   0.9739051000000000  0.8758497500000000  0.9007319700000000   0.7387254599999999  0.6390105900000000  0.4055027900000000   0.2612745400000000  0.3609894100000000  0.5944972100000000   0.1273535900000000  0.5916168900000001  0.7567378100000000   0.8670833000000000  0.8509425400000000  0.2358366000000000   0.7387254599999999  0.3609894100000000  0.9055027900000000   0.9810382100000000  0.3650026000000000  0.9182510699999999vasp-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     1 0.000 0.000 0.000