# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2011e8cd-4739-47cf-bcca-ef3833e9531a/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 Zn3(PO4)2 / C2/c (15) / materials id 557920](https://mdr.nims.go.jp/datasets/d022e729-0d47-4e58-8575-c51445a34c1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Zn P O   1.0     8.2248344499999995    0.0000000000000000   -0.0074405800000000     0.0000000000000000    5.6262002999999998    0.0000000000000000    -3.8829862500000001    0.0000000000000000   14.6749023199999993 Zn P O  12   8  32Direct   0.2265560200000000  0.9471903000000000  0.4329051300000000   0.0000000000000000  0.2484496700000000  0.2500000000000000   0.2265560200000000  0.0528097000000000  0.9329051300000000   0.2734439800000000  0.4471903000000000  0.0670948700000000   0.5000000000000000  0.2515503300000000  0.7500000000000000   0.2734439800000000  0.5528097000000001  0.5670948700000000   0.7265560200000001  0.4471903000000000  0.4329051300000000   0.5000000000000000  0.7484496700000001  0.2500000000000000   0.7265560200000001  0.5528097000000001  0.9329051300000000   0.7734439800000000  0.9471903000000000  0.0670948700000000   0.0000000000000000  0.7515503299999999  0.7500000000000000   0.7734439800000000  0.0528097000000000  0.5670948700000000   0.1624480600000000  0.9294391500000000  0.1284681700000000   0.3375519400000000  0.5705608500000000  0.8715318300000000   0.3375519400000000  0.4294391500000000  0.3715318300000000   0.1624480600000000  0.0705608500000000  0.6284681700000000   0.6624480600000000  0.4294391500000000  0.1284681700000000   0.8375519400000000  0.0705608500000000  0.8715318300000000   0.8375519400000000  0.9294391500000000  0.3715318300000000   0.6624480600000000  0.5705608500000000  0.6284681700000000   0.4950378000000000  0.4723331600000000  0.6467479899999999   0.7947501400000000  0.5769475700000000  0.7195073700000000   0.1221938600000000  0.3084205900000000  0.5786665400000000   0.9950378000000000  0.0276668400000000  0.1467479900000000   0.0049622000000000  0.0276668400000000  0.3532520100000000   0.2947501400000000  0.9230524300000000  0.2195073700000000   0.5049622000000000  0.4723331600000000  0.8532520100000001   0.3778061400000000  0.1915794100000000  0.4213334600000000   0.2052498600000000  0.5769475700000000  0.7804926300000000   0.2161610800000000  0.1085941500000000  0.0618347200000000   0.8778061400000000  0.3084205900000000  0.9213334600000000   0.2838389200000000  0.3914058500000000  0.9381652800000000   0.7161610800000000  0.3914058500000000  0.5618347200000000   0.6221938600000000  0.1915794100000000  0.0786665400000000   0.7838389200000000  0.1085941500000000  0.4381652800000000   0.7052498600000000  0.9230524300000000  0.2804926300000000   0.9950378000000000  0.9723331600000000  0.6467479899999999   0.2947501400000000  0.0769475700000000  0.7195073700000000   0.6221938600000000  0.8084205900000000  0.5786665400000000   0.4950378000000000  0.5276668400000000  0.1467479900000000   0.5049622000000000  0.5276668400000000  0.3532520100000000   0.7947501400000000  0.4230524300000000  0.2195073700000000   0.0049622000000000  0.9723331600000000  0.8532520100000001   0.8778061400000000  0.6915794100000000  0.4213334600000000   0.7052498600000000  0.0769475700000000  0.7804926300000000   0.7161610800000000  0.6085941500000001  0.0618347200000000   0.3778061400000000  0.8084205900000000  0.9213334600000000   0.7838389200000000  0.8914058499999999  0.9381652800000000   0.2161610800000000  0.8914058499999999  0.5618347200000000   0.1221938600000000  0.6915794100000000  0.0786665400000000   0.2838389200000000  0.6085941500000001  0.4381652800000000   0.2052498600000000  0.4230524300000000  0.2804926300000000vasp-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     4     1 0.000 0.000 0.000