# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57e77d1c-21b6-4776-8fb9-7b14dba06311/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 Pr3Si2ClO8 / C2/c (15) / materials id 554826](https://mdr.nims.go.jp/datasets/0fa141de-5fef-47d7-b2a2-8a1f75b60d13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</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 Si Cl O   1.0    14.0949842499999995    0.0000000000000000   -0.0234678200000000     0.0000000000000000    6.4366761700000001    0.0000000000000000    -1.2415186100000000    0.0000000000000000    8.7160188000000005 Pr Si Cl O  12   8   4  32Direct   0.1863471900000000  0.1071167200000000  0.6726617400000000   0.1863471900000000  0.8928832799999999  0.1726617400000000   0.5000000000000000  0.9260008000000000  0.2500000000000000   0.3136528100000000  0.3928832800000000  0.3273382600000000   0.3136528100000000  0.6071167200000001  0.8273382600000000   0.5000000000000000  0.0739992000000000  0.7500000000000000   0.6863471900000000  0.6071167200000001  0.6726617400000000   0.6863471900000000  0.3928832800000000  0.1726617400000000   0.0000000000000000  0.4260008000000000  0.2500000000000000   0.8136528100000000  0.8928832799999999  0.3273382600000000   0.8136528100000000  0.1071167200000000  0.8273382600000000   0.0000000000000000  0.5739992000000000  0.7500000000000000   0.1582560200000000  0.4463430300000000  0.0265320800000000   0.3417439800000000  0.0536569700000000  0.9734679200000000   0.3417439800000000  0.9463430300000000  0.4734679200000000   0.1582560200000000  0.5536569700000000  0.5265320800000000   0.6582560200000001  0.9463430300000000  0.0265320800000000   0.8417439799999999  0.5536569700000000  0.9734679200000000   0.8417439799999999  0.4463430300000000  0.4734679200000000   0.6582560200000001  0.0536569700000000  0.5265320800000000   0.5000000000000000  0.4777316000000000  0.2500000000000000   0.5000000000000000  0.5222684000000000  0.7500000000000000   0.0000000000000000  0.9777316000000000  0.2500000000000000   0.0000000000000000  0.0222684000000000  0.7500000000000000   0.3462111400000000  0.8877755700000000  0.6545078400000000   0.1537888600000000  0.6122244299999999  0.3454921600000000   0.2371940500000000  0.0595342200000000  0.4189613500000000   0.0762952400000000  0.3731861000000000  0.5349780000000000   0.2628059500000000  0.5595342200000000  0.0810386500000000   0.3462111400000000  0.1122244300000000  0.1545078400000000   0.1459869400000000  0.2619193700000000  0.1483115800000000   0.2628059500000000  0.4404657800000000  0.5810386500000000   0.2371940500000000  0.9404657800000000  0.9189613500000000   0.3540130600000000  0.2380806300000000  0.8516884200000000   0.1537888600000000  0.3877755700000000  0.8454921600000000   0.4237047600000000  0.8731861000000000  0.9650220000000000   0.1459869400000000  0.7380806300000000  0.6483115800000000   0.3540130600000000  0.7619193700000000  0.3516884200000000   0.0762952400000000  0.6268138999999999  0.0349780000000000   0.4237047600000000  0.1268139000000000  0.4650220000000000   0.8462111400000000  0.3877755700000000  0.6545078400000000   0.6537888600000000  0.1122244300000000  0.3454921600000000   0.7371940500000000  0.5595342200000000  0.4189613500000000   0.5762952400000000  0.8731861000000000  0.5349780000000000   0.7628059500000000  0.0595342200000000  0.0810386500000000   0.8462111400000000  0.6122244299999999  0.1545078400000000   0.6459869400000000  0.7619193700000000  0.1483115800000000   0.7628059500000000  0.9404657800000000  0.5810386500000000   0.7371940500000000  0.4404657800000000  0.9189613500000000   0.8540130600000000  0.7380806300000000  0.8516884200000000   0.6537888600000000  0.8877755700000000  0.8454921600000000   0.9237047600000000  0.3731861000000000  0.9650220000000000   0.6459869400000000  0.2380806300000000  0.6483115800000000   0.8540130600000000  0.2619193700000000  0.3516884200000000   0.5762952400000000  0.1268139000000000  0.0349780000000000   0.9237047600000000  0.6268138999999999  0.4650220000000000vasp-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     2 0.000 0.000 0.000