# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d41dd03b-e228-41be-8c5a-d9103b3f07d7/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 Ca2Al3Si3HO13 / Pnma (62) / materials id 23915](https://mdr.nims.go.jp/datasets/f8db134b-c5f1-4554-a3ce-a9ac8dbf6fb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 H O Al Si Ca   1.0    16.2637753399999987    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5408978800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9725418900000005 H O Al Si Ca   4  52  12  12   8Direct   0.7677628400000001  0.2500000000000000  0.5309066900000000   0.2322371600000000  0.7500000000000000  0.4690933100000000   0.7322371599999999  0.7500000000000000  0.0309066900000000   0.2677628400000000  0.2500000000000000  0.9690933100000000   0.7635847500000000  0.2500000000000000  0.4296936900000000   0.2364152500000000  0.7500000000000000  0.5703063100000000   0.7364152500000001  0.7500000000000000  0.9296936900000000   0.2635847500000000  0.2500000000000000  0.0703063100000000   0.9195867400000000  0.7500000000000000  0.0563329500000000   0.0804132600000000  0.2500000000000000  0.9436670500000000   0.5804132600000000  0.2500000000000000  0.5563329500000000   0.4195867400000000  0.7500000000000000  0.4436670500000000   0.4964145600000000  0.7500000000000000  0.2022092400000000   0.5035854400000002  0.2500000000000000  0.7977907600000000   0.0035854400000000  0.2500000000000000  0.7022092400000000   0.9964145599999999  0.7500000000000000  0.2977907600000000   0.4896301800000000  0.2500000000000000  0.3350452000000000   0.5103698200000000  0.7500000000000000  0.6649548000000001   0.0103698200000000  0.7500000000000000  0.8350451999999999   0.9896301800000000  0.2500000000000000  0.1649548000000000   0.7698823900000000  0.7500000000000000  0.4403571400000000   0.2301176100000000  0.2500000000000000  0.5596428600000001   0.7301176100000000  0.2500000000000000  0.9403571400000000   0.2698823900000000  0.7500000000000000  0.0596428600000000   0.7281510800000000  0.2500000000000000  0.1886841700000000   0.2718489200000000  0.7500000000000000  0.8113158300000000   0.7718489200000000  0.7500000000000000  0.6886841699999999   0.2281510800000000  0.2500000000000000  0.3113158300000000   0.7196457900000000  0.7500000000000000  0.1962363700000000   0.2803542100000000  0.2500000000000000  0.8037636300000000   0.7803542100000000  0.2500000000000000  0.6962363700000000   0.2196457900000000  0.7500000000000000  0.3037636300000000   0.1413189800000000  0.4934504000000000  0.7416262100000000   0.8586810200000000  0.9934504000000000  0.2583737900000000   0.3586810200000000  0.5065496000000000  0.2416262100000000   0.6413189800000000  0.0065496000000000  0.7583737900000000   0.8586810200000000  0.5065496000000000  0.2583737900000000   0.1413189800000000  0.0065496000000000  0.7416262100000000   0.6413189800000000  0.4934504000000000  0.7583737900000000   0.3586810200000000  0.9934504000000000  0.2416262100000000   0.3986312800000000  0.5108782100000000  0.9318336500000000   0.6013687200000000  0.0108782100000000  0.0681663500000000   0.1013687200000000  0.4891217900000000  0.4318336500000000   0.8986312800000000  0.9891217900000000  0.5681663500000000   0.6013687200000000  0.4891217900000000  0.0681663500000000   0.3986312800000000  0.9891217900000000  0.9318336500000000   0.8986312800000000  0.5108782100000000  0.5681663500000000   0.1013687200000000  0.0108782100000000  0.4318336500000000   0.3708470300000000  0.4947006600000000  0.6489698300000000   0.6291529700000000  0.9947006600000000  0.3510301700000000   0.1291529700000000  0.5052993400000000  0.1489698300000000   0.8708470300000000  0.0052993400000000  0.8510301700000000   0.6291529700000000  0.5052993400000000  0.3510301700000000   0.3708470300000000  0.0052993400000000  0.6489698300000000   0.8708470300000000  0.4947006600000000  0.8510301700000000   0.1291529700000000  0.9947006600000000  0.1489698300000000   0.6062146700000000  0.7500000000000000  0.1997021200000000   0.3937853300000000  0.2500000000000000  0.8002978800000000   0.8937853300000000  0.2500000000000000  0.6997021200000000   0.1062146700000000  0.7500000000000000  0.3002978800000000   0.2511431500000000  0.4975537800000000  0.6884099699999999   0.7488568500000000  0.9975537799999999  0.3115900300000000   0.2488568500000000  0.5024462200000002  0.1884099700000000   0.7511431500000000  0.0024462200000000  0.8115900300000000   0.7488568500000000  0.5024462200000002  0.3115900300000000   0.2511431500000000  0.0024462200000000  0.6884099699999999   0.7511431500000000  0.4975537800000000  0.8115900300000000   0.2488568500000000  0.9975537799999999  0.1884099700000000   0.6602013500000000  0.2500000000000000  0.0639272200000000   0.3397986500000000  0.7500000000000000  0.9360727799999999   0.8397986500000000  0.7500000000000000  0.5639272200000001   0.1602013500000000  0.2500000000000000  0.4360727800000000   0.9104942800000000  0.7500000000000000  0.2198008500000000   0.0895057200000000  0.2500000000000000  0.7801991500000001   0.5895057200000000  0.2500000000000000  0.7198008499999999   0.4104942800000000  0.7500000000000000  0.2801991500000000   0.5808723000000000  0.2500000000000000  0.3917393200000000   0.4191277000000000  0.7500000000000000  0.6082606800000000   0.9191277000000000  0.7500000000000000  0.8917393200000000   0.0808723000000000  0.2500000000000000  0.1082606800000000   0.9508985800000000  0.2500000000000000  0.3861321300000000   0.0491014200000000  0.7500000000000000  0.6138678700000000   0.5491014200000000  0.7500000000000000  0.8861321300000000   0.4508985800000000  0.2500000000000000  0.1138678700000000   0.8662296500000000  0.2500000000000000  0.0657115700000000   0.1337703500000000  0.7500000000000000  0.9342884300000001   0.6337703500000000  0.7500000000000000  0.5657115699999999   0.3662296500000000  0.2500000000000000  0.4342884300000000vasp-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     1     4     2 0.000 0.000 0.000