# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d20b00f-1915-479e-97b5-4ddc302b2d8d/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 CaSiO3 / C2/c (15) / materials id 17552](https://mdr.nims.go.jp/datasets/2e2f93c4-9b7e-4a34-89de-28e155416dec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 O Si Ca   1.0    11.7780750899999997    0.0000000000000000   -0.0059460500000000     0.0000000000000000    6.8273835399999996    0.0000000000000000    -3.8022391400000002    0.0000000000000000    9.7894015000000003 O Si Ca  36  12  12Direct   0.5000000000000000  0.1445975800000000  0.2500000000000000   0.5000000000000000  0.8554024200000000  0.7500000000000000   0.4495448900000000  0.5547136800000000  0.1035305100000000   0.5504551100000000  0.5547136800000000  0.3964694900000000   0.5504551100000000  0.4452863200000000  0.8964694900000000   0.4495448900000000  0.4452863200000000  0.6035305100000000   0.3869957000000000  0.8046766400000001  0.2520810700000000   0.6130043000000001  0.8046766400000001  0.2479189300000000   0.6130043000000001  0.1953233600000000  0.7479189300000000   0.3869957000000000  0.1953233600000000  0.7520810700000000   0.2697063300000000  0.1016265900000000  0.1105641200000000   0.7302936700000000  0.1016265900000000  0.3894358800000000   0.3723640100000000  0.9039705900000000  0.9055308600000000   0.6276359899999999  0.9039705900000000  0.5944691400000000   0.6276359899999999  0.0960294100000000  0.0944691400000000   0.3723640100000000  0.0960294100000000  0.4055308600000000   0.2697063300000000  0.8983734100000000  0.6105641200000000   0.7302936700000000  0.8983734100000000  0.8894358800000000   0.0000000000000000  0.6445975800000000  0.2500000000000000   0.0000000000000000  0.3554024200000000  0.7500000000000000   0.9495448900000000  0.0547136800000000  0.1035305100000000   0.0504551100000000  0.0547136800000000  0.3964694900000000   0.0504551100000000  0.9452863200000000  0.8964694900000000   0.9495448900000000  0.9452863200000000  0.6035305100000000   0.8869956999999999  0.3046766400000000  0.2520810700000000   0.1130043000000000  0.3046766400000000  0.2479189300000000   0.1130043000000000  0.6953233599999999  0.7479189300000000   0.8869956999999999  0.6953233599999999  0.7520810700000000   0.7697063300000000  0.6016265900000000  0.1105641200000000   0.2302936700000000  0.6016265900000000  0.3894358800000000   0.8723640100000000  0.4039705900000000  0.9055308600000000   0.1276359900000000  0.4039705900000000  0.5944691400000000   0.1276359900000000  0.5960294100000000  0.0944691400000000   0.8723640100000000  0.5960294100000000  0.4055308600000000   0.7697063300000000  0.3983734100000000  0.6105641200000000   0.2302936700000000  0.3983734100000000  0.8894358800000000   0.5000000000000000  0.6576198300000000  0.2500000000000000   0.5000000000000000  0.3423801700000000  0.7500000000000000   0.3710979200000000  0.0479388800000000  0.2552782200000000   0.6289020800000000  0.0479388800000000  0.2447217800000000   0.6289020800000000  0.9520611200000000  0.7447217800000000   0.3710979200000000  0.9520611200000000  0.7552782200000000   0.0000000000000000  0.1576198300000000  0.2500000000000000   0.0000000000000000  0.8423801700000000  0.7500000000000000   0.8710979200000000  0.5479388800000000  0.2552782200000000   0.1289020800000000  0.5479388800000000  0.2447217800000000   0.1289020800000000  0.4520611200000000  0.7447217800000000   0.8710979200000000  0.4520611200000000  0.7552782200000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.4132046900000000  0.2588330300000000  0.0009244100000000   0.5867953100000001  0.2588330300000000  0.4990755900000000   0.5867953100000001  0.7411669700000000  0.9990755900000000   0.4132046900000000  0.7411669700000000  0.5009244100000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.9132046900000000  0.7588330300000000  0.0009244100000000   0.0867953100000000  0.7588330300000000  0.4990755900000000   0.0867953100000000  0.2411669700000000  0.9990755900000000   0.9132046900000000  0.2411669700000000  0.5009244100000000vasp-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     2     3     2 0.000 0.000 0.000