# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e7f0199-fde0-4622-ba86-01d74ab3688d/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 Cd(GaO2)2 / P3m1 (156) / materials id 531238](https://mdr.nims.go.jp/datasets/777b2977-abe8-4719-87db-5354993f7244)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 Cd Ga O   1.0     6.0965032499999996    0.0000000000000000    0.0000000000000000    -3.0482516199999998    5.2797266900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.0592295599999986 Cd Ga O  12  24  48Direct   0.3333333300000000  0.6666666700000000  0.9575029200000000   0.6666666700000000  0.3333333300000000  0.9813508399999999   0.6666666700000000  0.3333333300000000  0.7897201100000000   0.0000000000000000  0.0000000000000000  0.8103300200000000   0.0000000000000000  0.0000000000000000  0.6224605800000000   0.0000000000000000  0.0000000000000000  0.4998581900000000   0.6666666700000000  0.3333333300000000  0.6683909000000000   0.3333333300000000  0.6666666700000000  0.4585649500000000   0.6666666700000000  0.3333333300000000  0.2924162300000000   0.3333333300000000  0.6666666700000000  0.3335427700000000   0.0000000000000000  0.0000000000000000  0.1254410300000000   0.6666666700000000  0.3333333300000000  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0.1660936900000000  0.8339063100000000  0.2299756700000000   0.0000000000000000  0.0000000000000000  0.3131382700000000   0.6678126099999999  0.8339063100000000  0.2299756700000000   0.1660936900000000  0.3321873900000000  0.2299756700000000   0.4961154200000000  0.5038845800000000  0.0642666000000000   0.0077691400000000  0.5038845800000000  0.0642666000000000   0.3333333300000000  0.6666666700000000  0.1480571400000000   0.4961154200000000  0.9922308600000000  0.0642666000000000   0.5167790900000000  0.0335581800000000  0.9298560500000000   0.9664418200000000  0.4832209100000000  0.9298560500000000   0.6666666700000000  0.3333333300000000  0.8606703600000000   0.5167790900000000  0.4832209100000000  0.9298560500000000   0.1618066600000000  0.8381933400000000  0.8607625300000000   0.8470521300000000  0.6941042600000000  0.7588995600000000   0.0000000000000000  0.0000000000000000  0.9370216900000000   0.6763866800000000  0.8381933400000000  0.8607625300000000   0.3058957400000000  0.1529478700000000  0.7588995600000000   0.0000000000000000  0.0000000000000000  0.6923636700000000   0.1618066600000000  0.3236133200000000  0.8607625300000000   0.8470521300000000  0.1529478700000000  0.7588995600000000   0.4724717400000000  0.5275282600000000  0.6895032900000000   0.1910221400000000  0.3820442900000000  0.5998474200000000   0.3333333300000000  0.6666666700000000  0.7728480200000000   0.6179557099999999  0.8089778599999999  0.5998474200000000   0.0550565200000000  0.5275282600000000  0.6895032900000000   0.3333333300000000  0.6666666700000000  0.5291242500000000   0.4724717400000000  0.9449434799999999  0.6895032900000000   0.1910221400000000  0.8089778599999999  0.5998474200000000   0.8091334299999999  0.1908665700000000  0.5233135400000000   0.5237903500000001  0.0475807000000000  0.4341857900000000   0.6666666700000000  0.3333333300000000  0.5955522799999999   0.9524193000000000  0.4762096500000000  0.4341857900000000   0.3817331300000000  0.1908665700000000  0.5233135400000000   0.6666666700000000  0.3333333300000000  0.3632095800000000   0.8091334299999999  0.6182668700000000  0.5233135400000000   0.5237903500000001  0.4762096500000000  0.4341857900000000   0.8572119400000000  0.7144238700000001  0.2681754800000000   0.1427159300000000  0.8572840700000000  0.3571178900000000   0.0000000000000000  0.0000000000000000  0.4283732700000000   0.7145681500000001  0.8572840700000000  0.3571178900000000   0.2855761300000000  0.1427880600000000  0.2681754800000000   0.0000000000000000  0.0000000000000000  0.1968355100000000   0.1427159300000000  0.2854318500000000  0.3571178900000000   0.8572119400000000  0.1427880600000000  0.2681754800000000   0.1921971300000000  0.3843942700000000  0.1034551300000000   0.4773119800000000  0.5226880199999999  0.1912134000000000   0.3333333300000000  0.6666666700000000  0.2619927300000000   0.0453760600000000  0.5226880199999999  0.1912134000000000   0.3333333300000000  0.6666666700000000  0.0302022500000000   0.6156057300000000  0.8078028700000000  0.1034551300000000   0.4773119800000000  0.9546239399999999  0.1912134000000000   0.1921971300000000  0.8078028700000000  0.1034551300000000   0.8359393100000000  0.1640606900000000  0.0288788200000000   0.3281213900000000  0.1640606900000000  0.0288788200000000   0.6666666700000000  0.3333333300000000  0.0925856900000000   0.8359393100000000  0.6718786100000000  0.0288788200000000vasp-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     4     4     1 0.000 0.000 0.000