# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46826dcc-b6b3-4cc2-9e9b-ba6a3db67b11/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 Er2CdSe4 / P3m1 (156) / materials id 532294](https://mdr.nims.go.jp/datasets/3c12d7c5-d6e3-47bf-af0e-cfad7a1b0e8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd Er Se   1.0     8.1815245500000007    0.0000000000000000    0.0000000000000000    -4.0907622699999999    7.0854081000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.8930934899999983 Cd Er Se  12  24  48Direct   0.6666666700000000  0.3333333300000000  0.9574951400000000   0.0000000000000000  0.0000000000000000  0.7894115300000000   0.0000000000000000  0.0000000000000000  0.9762258600000000   0.3333333300000000  0.6666666700000000  0.6243034000000001   0.3333333300000000  0.6666666700000000  0.8092703100000000   0.3333333300000000  0.6666666700000000  0.5004694700000001   0.6666666700000000  0.3333333300000000  0.4585124500000000   0.0000000000000000  0.0000000000000000  0.6672656100000001   0.0000000000000000  0.0000000000000000  0.1671967700000000   0.0000000000000000  0.0000000000000000  0.2919754100000000   0.3333333300000000  0.6666666700000000  0.1257627700000000   0.6666666700000000  0.3333333300000000  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0.3504328300000000  0.7687668200000000   0.3333333300000000  0.6666666700000000  0.6904226000000000   0.4873101500000000  0.5126898500000000  0.8551528800000000   0.6495671700000001  0.8247835800000000  0.7687668200000000   0.5094411599999999  0.4905588400000000  0.6028085400000001   0.3529663500000000  0.1764831700000000  0.6885173700000000   0.8235168300000000  0.6470336500000000  0.6885173700000000   0.6666666700000000  0.3333333300000000  0.7674798700000001   0.5094411599999999  0.0188823200000000  0.6028085400000001   0.6666666700000000  0.3333333300000000  0.5244536500000000   0.8235168300000000  0.1764831700000000  0.6885173700000000   0.9811176800000000  0.4905588400000000  0.6028085400000001   0.6856844500000000  0.8428422200000000  0.5219494900000000   0.8425682700000000  0.1574317300000000  0.4363575600000000   0.1571577800000000  0.3143155500000000  0.5219494900000000   0.0000000000000000  0.0000000000000000  0.6007867499999999   0.8425682700000000  0.6851365400000000  0.4363575600000000   0.0000000000000000  0.0000000000000000  0.3579335700000000   0.1571577800000000  0.8428422200000000  0.5219494900000000   0.3148634600000000  0.1574317300000000  0.4363575600000000   0.0190434300000000  0.5095217100000000  0.3554795000000000   0.1759201700000000  0.8240798300000001  0.2698707000000000   0.3333333300000000  0.6666666700000000  0.4341551800000000   0.1759201700000000  0.3518403700000000  0.2698707000000000   0.4904782900000000  0.9809565700000000  0.3554795000000000   0.3333333300000000  0.6666666700000000  0.1915650500000000   0.4904782900000000  0.5095217100000000  0.3554795000000000   0.6481596300000000  0.8240798300000001  0.2698707000000000   0.3521818500000000  0.1760909200000000  0.1889854300000000   0.5091071000000000  0.4908929000000000  0.1034043900000000   0.6666666700000000  0.3333333300000000  0.2677159900000000   0.8239090800000000  0.6478181500000000  0.1889854300000000   0.5091071000000000  0.0182141900000000  0.1034043900000000   0.6666666700000000  0.3333333300000000  0.0245087100000000   0.8239090800000000  0.1760909200000000  0.1889854300000000   0.9817858100000000  0.4908929000000000  0.1034043900000000   0.6907081900000001  0.8453541000000000  0.0221364600000000   0.1546459000000000  0.3092918100000000  0.0221364600000000   0.0000000000000000  0.0000000000000000  0.1010160900000000   0.1546459000000000  0.8453541000000000  0.0221364600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     3     3     1 0.000 0.000 0.000