# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef25bbb2-a366-464f-b463-4b63d2083def/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 Ca3(PO4)2 / R-3m (166) / materials id 3487](https://mdr.nims.go.jp/datasets/f0eb4b53-1dec-4db9-9215-d4193aed1b58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   9</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 P Ca   1.0     5.2311980399999998    0.0000000000000000    0.0000000000000000    -2.6155990299999998    4.5303503999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.5439922199999998 O P Ca  24   6   9Direct   0.0103142200000000  0.5051571100000001  0.2334290400000000   0.4948428900000000  0.9896857800000000  0.2334290400000000   0.4948428900000000  0.5051571100000001  0.2334290400000000   0.1718237800000000  0.8281762200000000  0.0999042900000000   0.6563524500000000  0.8281762200000000  0.0999042900000000   0.0000000000000000  0.0000000000000000  0.3225368800000000   0.6666666700000000  0.3333333300000000  0.0107964600000000   0.1718237800000000  0.3436475500000000  0.0999042900000000   0.6769808800000000  0.8384904399999999  0.5667623700000000   0.1615095600000000  0.3230191200000000  0.5667623700000000   0.1615095600000000  0.8384904399999999  0.5667623700000000   0.8384904399999999  0.1615095600000000  0.4332376300000000   0.3230191200000000  0.1615095600000000  0.4332376300000000   0.6666666700000000  0.3333333300000000  0.6558702100000000   0.3333333300000000  0.6666666700000000  0.3441297900000000   0.8384904399999999  0.6769808800000000  0.4332376300000000   0.3436475500000000  0.1718237800000000  0.9000957100000000   0.8281762200000000  0.6563524500000000  0.9000957100000000   0.8281762200000000  0.1718237800000000  0.9000957100000000   0.5051571100000001  0.4948428900000000  0.7665709600000000   0.9896857800000000  0.4948428900000000  0.7665709600000000   0.3333333300000000  0.6666666700000000  0.9892035400000000   0.0000000000000000  0.0000000000000000  0.6774631200000000   0.5051571100000001  0.0103142200000000  0.7665709600000000   0.3333333300000000  0.6666666700000000  0.0718031600000000   0.3333333300000000  0.6666666700000000  0.2615301700000000   0.0000000000000000  0.0000000000000000  0.4051364900000000   0.0000000000000000  0.0000000000000000  0.5948635099999999   0.6666666700000000  0.3333333300000000  0.7384698300000000   0.6666666700000000  0.3333333300000000  0.9281968400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2029188000000000   0.6666666700000000  0.3333333300000000  0.1304145300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.5362521400000000   0.3333333300000000  0.6666666700000000  0.4637478600000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.8695854700000000   0.0000000000000000  0.0000000000000000  0.7970812000000000vasp-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     4     4     1 0.000 0.000 0.000