# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b405a184-6ace-4e52-b8cb-39f6fddecc19/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 In(PO3)3 / Cc (9) / materials id 558582](https://mdr.nims.go.jp/datasets/5d61f224-8b4a-44d1-ba32-9932947d46eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 In P O   1.0    13.6423955400000008    0.0000000000000000   -0.0225108600000000     0.0000000000000000    6.6294970700000002    0.0000000000000000    -5.8950060799999999    0.0000000000000000    7.7358420199999998 In P O   4  12  36Direct   0.2482195200000000  0.2641329000000000  0.5009272200000000   0.2482195200000000  0.7358671000000000  0.0009272200000000   0.7482195200000000  0.7641329000000000  0.5009272200000000   0.7482195200000000  0.2358671000000000  0.0009272200000000   0.1036298500000000  0.0839327200000000  0.6723626700000001   0.3926068800000000  0.6037792399999999  0.8295865900000000   0.4924589200000000  0.9305563000000000  0.7315793300000000   0.1036298500000000  0.9160672800000000  0.1723626700000000   0.3926068800000000  0.3962207600000000  0.3295865900000000   0.9924589200000000  0.5694437000000000  0.2315793300000000   0.6036298500000000  0.5839327200000000  0.6723626700000001   0.8926068800000000  0.1037792400000000  0.8295865900000000   0.9924589200000000  0.4305563000000000  0.7315793300000000   0.6036298500000000  0.4160672800000000  0.1723626700000000   0.8926068800000000  0.8962207600000001  0.3295865900000000   0.4924589200000000  0.0694437000000000  0.2315793300000000   0.4178369200000000  0.8211300800000000  0.7881868000000000   0.4082272100000000  0.0833274100000000  0.5982394300000000   0.5095941300000000  0.7618643700000001  0.6294694900000000   0.0095941300000000  0.7381356299999999  0.1294694900000000   0.1448467100000000  0.0148646900000000  0.3381034600000000   0.1142849900000000  0.5027766600000000  0.3925369100000000   0.2842161400000000  0.3804050300000000  0.3317672100000000   0.8833752500000001  0.0473643300000000  0.2078635000000000   0.6448467099999999  0.4851353100000000  0.8381034600000000   0.2017950600000000  0.8387990800000000  0.1616034900000000   0.2017950600000000  0.1612009200000000  0.6616034900000001   0.0176084300000000  0.0703890700000000  0.0190738500000000   0.9082272100000000  0.4166725900000000  0.0982394300000000   0.3833752500000000  0.4526356700000000  0.7078635000000000   0.2842161400000000  0.6195949700000001  0.8317672100000000   0.6142849900000000  0.9972233400000000  0.8925369100000000   0.9178369200000001  0.6788699200000000  0.2881868000000000   0.0176084300000000  0.9296109299999999  0.5190738499999998   0.9178369200000001  0.3211300800000000  0.7881868000000000   0.9082272100000000  0.5833274100000000  0.5982394300000000   0.0095941300000000  0.2618643700000000  0.6294694900000000   0.5095941300000000  0.2381356300000000  0.1294694900000000   0.6448467099999999  0.5148646900000000  0.3381034600000000   0.6142849900000000  0.0027766600000000  0.3925369100000000   0.7842161400000001  0.8804050300000000  0.3317672100000000   0.3833752500000000  0.5473643300000000  0.2078635000000000   0.1448467100000000  0.9851353100000000  0.8381034600000000   0.7017950600000000  0.3387990800000000  0.1616034900000000   0.7017950600000000  0.6612009200000000  0.6616034900000001   0.5176084300000000  0.5703890700000001  0.0190738500000000   0.4082272100000000  0.9166725900000000  0.0982394300000000   0.8833752500000001  0.9526356700000000  0.7078635000000000   0.7842161400000001  0.1195949700000000  0.8317672100000000   0.1142849900000000  0.4972233400000000  0.8925369100000000   0.4178369200000000  0.1788699200000000  0.2881868000000000   0.5176084300000000  0.4296109300000000  0.5190738499999998vasp-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     3 0.000 0.000 0.000