# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/499b51a5-fab7-4f8a-bd7f-2bfe5c0f2d0e/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 Ba2Zn3(PO3)10 / P2/c (13) / materials id 555980](https://mdr.nims.go.jp/datasets/b3da73ac-f0c9-41c2-b7ee-e13aa57dfffd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  60</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 Ba Zn P O   1.0    10.7667293599999994    0.0000000000000000   -0.0063161300000000     0.0000000000000000    5.3672355800000000    0.0000000000000000    -7.1486411700000003    0.0000000000000000   21.3928686900000002 Ba Zn P O   4   6  20  60Direct   0.3907332700000000  0.4979471400000000  0.0759427000000000   0.6092667300000000  0.5020528600000000  0.9240573000000000   0.3907332700000000  0.5020528600000000  0.5759426999999999   0.6092667300000000  0.4979471400000000  0.4240573000000000   0.5000000000000000  0.4457946000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5542054000000001  0.2500000000000000   0.0000000000000000  0.5269690899999999  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4730309100000000  0.2500000000000000   0.6805046600000000  0.0463591200000000  0.3041512500000000   0.6283095900000000  0.0947048300000000  0.5734061400000000   0.7251196600000001  0.2222866200000000  0.7042177000000001   0.1618738800000000  0.9843195900000000  0.9794490200000000   0.3194953400000000  0.9536408800000000  0.6958487500000000   0.1618738800000000  0.0156804100000000  0.4794490200000000   0.6283095900000000  0.9052951700000000  0.0734061400000000   0.2748803400000000  0.7777133800000000  0.2957823000000000   0.8381261200000000  0.9843195900000000  0.5205509800000000   0.3194953400000000  0.0463591200000000  0.1958487500000000   0.2748803400000000  0.2222866200000000  0.7957822999999999   0.8381261200000000  0.0156804100000000  0.0205509800000000   0.9580749200000001  0.7833636400000000  0.8706250400000000   0.0419250800000000  0.7833636400000000  0.6293749600000000   0.6805046600000000  0.9536408800000000  0.8041512500000000   0.0419250800000000  0.2166363600000000  0.1293749600000000   0.3716904100000000  0.0947048300000000  0.9265938600000000   0.3716904100000000  0.9052951700000000  0.4265938600000000   0.7251196600000001  0.7777133800000000  0.2042177000000000   0.9580749200000001  0.2166363600000000  0.3706250400000000   0.3962215200000000  0.6514826400000000  0.4557550800000000   0.4867268000000000  0.0473573900000000  0.4209362600000000   0.0526427800000000  0.4428721900000000  0.0925790500000000   0.0471593800000000  0.0065253000000000  0.4147334800000000   0.1493364000000000  0.2374282100000000  0.5179954500000000   0.0066983300000000  0.2448486400000000  0.3159824600000000   0.3909463700000000  0.3957350900000000  0.8103080000000000   0.6951375000000000  0.0334745600000000  0.2355661300000000   0.1692237800000000  0.7602560800000000  0.5072363400000000   0.0066983300000000  0.7551513599999999  0.8159824600000000   0.8546525500000000  0.3151327800000000  0.7448848000000000   0.3048625000000000  0.9665254400000000  0.7644338700000000   0.1453474500000000  0.6848672200000000  0.2551152000000000   0.8256997699999999  0.9422928500000000  0.8513737800000000   0.9528406200000000  0.9934747000000000  0.5852665200000000   0.9933016700000000  0.2448486400000000  0.1840175400000000   0.1453474500000000  0.3151327800000000  0.7551152000000000   0.2912615700000000  0.0768149400000000  0.4606488300000000   0.8506636000000000  0.2374282100000000  0.9820045500000000   0.5132732000000000  0.9526426099999999  0.5790637400000000   0.1743002300000000  0.0577071500000000  0.1486262200000000   0.6037784800000000  0.6514826400000000  0.0442449200000000   0.3872013800000000  0.2866147800000000  0.1905863800000000   0.0471593800000000  0.9934747000000000  0.9147334800000000   0.2592712200000000  0.1159604200000000  0.8587279300000000   0.3962215200000000  0.3485173600000000  0.9557550800000000   0.3909463700000000  0.6042649099999999  0.3103080000000000   0.0526427800000000  0.5571278100000000  0.5925790500000000   0.9473572200000000  0.5571278100000000  0.9074209500000000   0.6127986200000000  0.7133852199999999  0.8094136199999999   0.6090536300000000  0.3957350900000000  0.6896920000000000   0.7407287800000000  0.1159604200000000  0.6412720700000001   0.7087384299999999  0.0768149400000000  0.0393511700000000   0.1692237800000000  0.2397439200000000  0.0072363400000000   0.6037784800000000  0.3485173600000000  0.5442449200000000   0.4867268000000000  0.9526426099999999  0.9209362600000000   0.2912615700000000  0.9231850600000000  0.9606488300000000   0.8307762200000000  0.7602560800000000  0.9927636600000000   0.1493364000000000  0.7625717900000000  0.0179954500000000   0.6240729300000001  0.8047477400000000  0.3172786300000000   0.6127986200000000  0.2866147800000000  0.3094136200000000   0.8506636000000000  0.7625717900000000  0.4820045500000000   0.3759270700000000  0.8047477400000000  0.1827213700000000   0.8307762200000000  0.2397439200000000  0.4927636600000000   0.3872013800000000  0.7133852199999999  0.6905863800000001   0.6951375000000000  0.9665254400000000  0.7355661300000000   0.5132732000000000  0.0473573900000000  0.0790637400000000   0.8546525500000000  0.6848672200000000  0.2448848000000000   0.7407287800000000  0.8840395800000000  0.1412720700000000   0.3759270700000000  0.1952522600000000  0.6827213700000000   0.8256997699999999  0.0577071500000000  0.3513737800000000   0.9528406200000000  0.0065253000000000  0.0852665200000000   0.2592712200000000  0.8840395800000000  0.3587279300000000   0.3048625000000000  0.0334745600000000  0.2644338700000000   0.9473572200000000  0.4428721900000000  0.4074209500000000   0.6240729300000001  0.1952522600000000  0.8172786300000000   0.7087384299999999  0.9231850600000000  0.5393511700000000   0.1743002300000000  0.9422928500000000  0.6486262199999999   0.9933016700000000  0.7551513599999999  0.6840175399999999   0.6090536300000000  0.6042649099999999  0.1896920000000000vasp-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