# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd7034f3-6661-4af6-bc57-4e0dbd217e3d/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 Pr3InSe6 / Pnnm (58) / materials id 21575](https://mdr.nims.go.jp/datasets/f7100b91-4d4b-4ce5-b5b9-f3e693d4e02f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 Se In Pr   1.0    14.2458226000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.4982061400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1117349200000000 Se In Pr  24   4  12Direct   0.9751157800000000  0.1030956100000000  0.0000000000000000   0.0248842200000000  0.8969043900000000  0.0000000000000000   0.4751157800000000  0.3969043900000000  0.5000000000000000   0.5248842200000000  0.6030956100000000  0.5000000000000000   0.6904822800000000  0.4804518700000000  0.0000000000000000   0.3095177200000000  0.5195481300000000  0.0000000000000000   0.1904822800000000  0.0195481300000000  0.5000000000000000   0.8095177200000000  0.9804518700000000  0.5000000000000000   0.8868371600000000  0.3856137200000000  0.5000000000000000   0.1131628400000000  0.6143862800000000  0.5000000000000000   0.3868371600000000  0.1143862800000000  0.0000000000000000   0.6131628400000000  0.8856137200000000  0.0000000000000000   0.6110822700000000  0.2501644800000000  0.0000000000000000   0.3889177300000000  0.7498355200000000  0.0000000000000000   0.1110822700000000  0.2498355200000000  0.5000000000000000   0.8889177300000000  0.7501644800000000  0.5000000000000000   0.9075724200000000  0.5853283000000000  0.0000000000000000   0.0924275800000000  0.4146717000000000  0.0000000000000000   0.4075724200000000  0.9146717000000000  0.5000000000000000   0.5924275800000001  0.0853283000000000  0.5000000000000000   0.6825735700000000  0.7142804300000001  0.0000000000000000   0.3174264300000000  0.2857195700000000  0.0000000000000000   0.1825735700000000  0.7857195700000000  0.5000000000000000   0.8174264300000000  0.2142804300000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6861992200000000  0.3540434300000000  0.5000000000000000   0.3138007800000000  0.6459565700000001  0.5000000000000000   0.1861992200000000  0.1459565700000000  0.0000000000000000   0.8138007800000000  0.8540434299999999  0.0000000000000000   0.7475628700000000  0.1039988100000000  0.0000000000000000   0.2524371300000000  0.8960011900000000  0.0000000000000000   0.2475628700000000  0.3960011900000000  0.5000000000000000   0.7524371300000000  0.6039988100000000  0.5000000000000000   0.9570906100000000  0.2763047300000000  0.0000000000000000   0.0429093900000000  0.7236952700000000  0.0000000000000000   0.4570906100000000  0.2236952700000000  0.5000000000000000   0.5429093899999999  0.7763047300000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     1     5 0.000 0.000 0.000