# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44d93f0f-1797-49cc-96f0-fd30e5144cb7/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 MgTe(H4O3)3 / R3 (146) / materials id 23888](https://mdr.nims.go.jp/datasets/aaf85f19-732b-432e-b16d-c90e9fce13ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 H O Mg Te   1.0     8.9345035300000006    0.0000000000000000    0.0000000000000000    -4.4672517599999999    7.7375070299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5287582900000007 H O Mg Te  36  27   3   3Direct   0.6448415700000000  0.9292379200000001  0.5385241700000001   0.0707620800000000  0.7156036400000000  0.5385241700000001   0.2843963600000000  0.3551584300000000  0.5385241700000001   0.1794476900000000  0.1638191600000000  0.7325328300000000   0.8361808400000000  0.0156285200000000  0.7325328300000000   0.9843714800000000  0.8205523100000001  0.7325328300000000   0.3687293200000000  0.1328823800000000  0.5040327700000000   0.8671176200000000  0.2358469500000000  0.5040327700000000   0.7641530500000000  0.6312706800000000  0.5040327700000000   0.4779706700000000  0.0277243000000000  0.4946928900000000   0.9722757000000000  0.4502463600000000  0.4946928900000000   0.5497536400000000  0.5220293300000001  0.4946928900000000   0.3115082400000000  0.2625712500000000  0.8718575000000000   0.7374287500000001  0.0489369800000000  0.8718575000000000   0.9510630200000000  0.6884917600000000  0.8718575000000000   0.8461143600000001  0.4971524900000000  0.0658661600000000   0.5028475100000001  0.3489618500000000  0.0658661600000000   0.6510381500000000  0.1538856400000000  0.0658661600000000   0.0353959900000000  0.4662157100000000  0.8373661000000000   0.5337842900000001  0.5691802800000000  0.8373661000000000   0.4308197200000000  0.9646040100000000  0.8373661000000000   0.1446373400000000  0.3610576400000000  0.8280262200000000   0.6389423599999999  0.7835796900000001  0.8280262200000000   0.2164203100000000  0.8553626599999999  0.8280262200000000   0.9781749100000000  0.5959045900000000  0.2051908300000000   0.4040954100000000  0.3822703100000000  0.2051908300000000   0.6177296900000000  0.0218250900000000  0.2051908300000000   0.5127810200000000  0.8304858300000000  0.3991994900000000   0.1695141700000000  0.6822951800000000  0.3991994900000000   0.3177048200000000  0.4872189800000000  0.3991994900000000   0.7020626599999999  0.7995490400000000  0.1706994400000000   0.2004509600000000  0.9025136100000000  0.1706994400000000   0.0974863900000000  0.2979373400000000  0.1706994400000000   0.8113040100000000  0.6943909699999999  0.1613595600000000   0.3056090300000000  0.1169130300000000  0.1613595600000000   0.8830869700000000  0.1886959900000000  0.1613595600000000   0.5153920100000000  0.8620029600000000  0.5157693900000000   0.1379970400000000  0.6533890800000000  0.5157693900000000   0.3466109200000000  0.4846079900000000  0.5157693900000000   0.4828060000000000  0.1411205100000000  0.4748771000000000   0.8588794900000000  0.3416854800000000  0.4748771000000000   0.6583145200000000  0.5171939999999999  0.4748771000000000   0.2038919100000000  0.1495136600000000  0.5539994400000000   0.8504863400000000  0.0543782600000000  0.5539994400000000   0.9456217400000000  0.7961080899999999  0.5539994400000000   0.1820586800000000  0.1953362900000000  0.8491027300000000   0.8046637100000000  0.9867224100000000  0.8491027300000000   0.0132775900000000  0.8179413200000000  0.8491027300000000   0.1494726700000000  0.4744538500000000  0.8082104300000000   0.5255461500000000  0.6750188100000001  0.8082104300000000   0.3249811900000000  0.8505273300000000  0.8082104300000000   0.8705585800000000  0.4828469900000000  0.8873327700000000   0.5171530100000000  0.3877116000000000  0.8873327700000000   0.6122884000000000  0.1294414200000000  0.8873327700000000   0.8487253500000000  0.5286696300000000  0.1824360600000000   0.4713303700000000  0.3200557400000000  0.1824360600000000   0.6799442600000001  0.1512746500000000  0.1824360600000000   0.8161393299999999  0.8077871800000000  0.1415437700000000   0.1922128200000000  0.0083521400000000  0.1415437700000000   0.9916478600000000  0.1838606700000000  0.1415437700000000   0.5372252399999999  0.8161803200000000  0.2206661000000000   0.1838196800000000  0.7210449299999999  0.2206661000000000   0.2789550700000000  0.4627747600000000  0.2206661000000000   0.0000000000000000  0.0000000000000000  0.9983575600000000   0.6666666700000000  0.3333333300000000  0.3316909000000000   0.3333333300000000  0.6666666700000000  0.6650242300000000   0.0000000000000000  0.0000000000000000  0.4402567200000000   0.6666666700000000  0.3333333300000000  0.7735900500000000   0.3333333300000000  0.6666666700000000  0.1069233900000000vasp-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     3     3     2 0.000 0.000 0.000