# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5256583a-1a2b-433f-a367-16f684020acc/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 Ca3PI3 / I4_132 (214) / materials id 27272](https://mdr.nims.go.jp/datasets/94ee2f76-1457-442c-bc87-513661cc4020)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Ca I   1.0    12.1742564499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1742564499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1742564499999997 P Ca I   8  24  24Direct   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.3918661300000000  0.6418661299999999   0.6081338700000001  0.8581338700000000  0.6250000000000000   0.3750000000000000  0.1081338700000000  0.6418661299999999   0.1081338700000000  0.6418661299999999  0.3750000000000000   0.6418661299999999  0.6250000000000000  0.3918661300000000   0.8581338700000000  0.6250000000000000  0.6081338700000001   0.3918661300000000  0.6418661299999999  0.6250000000000000   0.8918661300000000  0.8581338700000000  0.3750000000000000   0.6250000000000000  0.6081338700000001  0.8581338700000000   0.3750000000000000  0.8918661300000000  0.8581338700000000   0.3581338700000000  0.8750000000000000  0.3918661300000000   0.1418661300000000  0.8750000000000000  0.6081338700000001   0.1250000000000000  0.8918661300000000  0.1418661300000000   0.1081338700000000  0.3581338700000000  0.1250000000000000   0.8750000000000000  0.6081338700000001  0.1418661300000000   0.6081338700000001  0.1418661300000000  0.8750000000000000   0.1418661300000000  0.1250000000000000  0.8918661300000000   0.3581338700000000  0.1250000000000000  0.1081338700000000   0.8918661300000000  0.1418661300000000  0.1250000000000000   0.3918661300000000  0.3581338700000000  0.8750000000000000   0.1250000000000000  0.1081338700000000  0.3581338700000000   0.8750000000000000  0.3918661300000000  0.3581338700000000   0.8581338700000000  0.3750000000000000  0.8918661300000000   0.6418661299999999  0.3750000000000000  0.1081338700000000   0.1301023800000000  0.3750000000000000  0.3801023800000000   0.6250000000000000  0.1198976200000000  0.1301023800000000   0.3750000000000000  0.3801023800000000  0.1301023800000000   0.8801023800000000  0.3698976200000000  0.6250000000000000   0.6301023800000001  0.1250000000000000  0.6198976199999999   0.8698976200000000  0.1250000000000000  0.3801023800000000   0.1198976200000000  0.1301023800000000  0.6250000000000000   0.6198976199999999  0.3698976200000000  0.3750000000000000   0.6250000000000000  0.8801023800000000  0.3698976200000000   0.3750000000000000  0.6198976199999999  0.3698976200000000   0.3698976200000000  0.3750000000000000  0.6198976199999999   0.3801023800000000  0.1301023800000000  0.3750000000000000   0.6301023800000001  0.8750000000000000  0.8801023800000000   0.1250000000000000  0.6198976199999999  0.6301023800000001   0.8750000000000000  0.8801023800000000  0.6301023800000001   0.3801023800000000  0.8698976200000000  0.1250000000000000   0.1301023800000000  0.6250000000000000  0.1198976200000000   0.3698976200000000  0.6250000000000000  0.8801023800000000   0.6198976199999999  0.6301023800000001  0.1250000000000000   0.1198976200000000  0.8698976200000000  0.8750000000000000   0.1250000000000000  0.3801023800000000  0.8698976200000000   0.8750000000000000  0.1198976200000000  0.8698976200000000   0.8698976200000000  0.8750000000000000  0.1198976200000000   0.8801023800000000  0.6301023800000001  0.8750000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     2 0.000 0.000 0.000