# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a57a8669-dffe-4829-9d37-f37a46a812df/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 Mg14Ge5O24 / Pbam (55) / materials id 27295](https://mdr.nims.go.jp/datasets/00ef1476-e317-4b5e-b1f4-7cf9a3c44983)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  28</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  10</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 O Mg Ge   1.0    10.2437945900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5514929500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9590823000000004 O Mg Ge  48  28  10Direct   0.6630774800000000  0.9163169100000000  0.0000000000000000   0.3369225200000000  0.0836830900000000  0.0000000000000000   0.1630774800000000  0.5836830900000001  0.0000000000000000   0.8369225200000000  0.4163169100000000  0.0000000000000000   0.6518107900000000  0.5786684300000000  0.0000000000000000   0.3481892100000000  0.4213315700000000  0.0000000000000000   0.1518107900000000  0.9213315700000000  0.0000000000000000   0.8481892100000000  0.0786684300000000  0.0000000000000000   0.9964292900000000  0.7482762600000000  0.0000000000000000   0.0035707100000000  0.2517237400000000  0.0000000000000000   0.4964292900000000  0.7517237400000000  0.0000000000000000   0.5035707100000000  0.2482762600000000  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0.0779830700000000  0.0758945600000000  0.2245770800000000   0.9220169300000000  0.9241054399999999  0.2245770800000000   0.5779830699999999  0.4241054400000000  0.7754229200000000   0.4220169300000000  0.5758945600000001  0.7754229200000000   0.9188035600000000  0.5857035200000000  0.7514792800000000   0.0811964400000000  0.4142964800000000  0.7514792800000000   0.4188035600000000  0.9142964800000000  0.2485207200000000   0.5811964400000000  0.0857035200000000  0.2485207200000000   0.0811964400000000  0.4142964800000000  0.2485207200000000   0.9188035600000000  0.5857035200000000  0.2485207200000000   0.5811964400000000  0.0857035200000000  0.7514792800000000   0.4188035600000000  0.9142964800000000  0.7514792800000000   0.7484590000000000  0.7565419700000000  0.7282561700000000   0.2515410000000000  0.2434580300000000  0.7282561700000000   0.2484590000000000  0.7434580300000000  0.2717438300000000   0.7515410000000000  0.2565419700000000  0.2717438300000000   0.2515410000000000  0.2434580300000000  0.2717438300000000   0.7484590000000000  0.7565419700000000  0.2717438300000000   0.7515410000000000  0.2565419700000000  0.7282561700000000   0.2484590000000000  0.7434580300000000  0.7282561700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8215627800000000  0.8242743600000000  0.0000000000000000   0.1784372200000000  0.1757256400000000  0.0000000000000000   0.3215627800000000  0.6757256400000000  0.0000000000000000   0.6784372200000000  0.3242743600000000  0.0000000000000000   0.8524800500000000  0.6739057700000000  0.5000000000000000   0.1475199500000000  0.3260942300000000  0.5000000000000000   0.3524800500000000  0.8260942300000000  0.5000000000000000   0.6475199500000000  0.1739057700000000  0.5000000000000000   0.7486185100000000  0.0045640900000000  0.7580682800000000   0.2513814900000000  0.9954359100000000  0.7580682800000000   0.2486185100000000  0.4954359100000000  0.2419317200000000   0.7513814900000000  0.5045640900000000  0.2419317200000000   0.2513814900000000  0.9954359100000000  0.2419317200000000   0.7486185100000000  0.0045640900000000  0.2419317200000000   0.7513814900000000  0.5045640900000000  0.7580682800000000   0.2486185100000000  0.4954359100000000  0.7580682800000000   0.5808713000000000  0.6685547100000000  0.7539414900000000   0.4191287000000000  0.3314452900000000  0.7539414900000000   0.0808713000000000  0.8314452900000000  0.2460585100000000   0.9191287000000000  0.1685547100000000  0.2460585100000000   0.4191287000000000  0.3314452900000000  0.2460585100000000   0.5808713000000000  0.6685547100000000  0.2460585100000000   0.9191287000000000  0.1685547100000000  0.7539414900000000   0.0808713000000000  0.8314452900000000  0.7539414900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4987051000000000  0.8744160400000001  0.0000000000000000   0.5012949000000000  0.1255839600000000  0.0000000000000000   0.9987051000000000  0.6255839599999999  0.0000000000000000   0.0012949000000000  0.3744160400000000  0.0000000000000000   0.6740904999999999  0.8139067400000000  0.5000000000000000   0.3259095000000000  0.1860932600000000  0.5000000000000000   0.1740905000000000  0.6860932600000000  0.5000000000000000   0.8259095000000000  0.3139067400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     3 0.000 0.000 0.000