# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57ac3f34-11e2-41a9-b403-84450fe6569e/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 CaAsH3O5 / Pbcn (60) / materials id 721328](https://mdr.nims.go.jp/datasets/5ca324b5-38be-4427-9f0c-53e0e7e455a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Ca As H O   1.0     6.9054156700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8323637599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8906992799999998 Ca As H O   8   8  24  40Direct   0.3720854400000000  0.6855269600000000  0.4543418000000000   0.1279145600000000  0.8144730400000000  0.9543418000000000   0.8720854400000000  0.8144730400000000  0.5456582000000000   0.6279145600000000  0.6855269600000000  0.0456582000000000   0.6279145600000000  0.3144730400000000  0.5456582000000000   0.8720854400000000  0.1855269600000000  0.0456582000000000   0.1279145600000000  0.1855269600000000  0.4543418000000000   0.3720854400000000  0.3144730400000000  0.9543418000000000   0.8692705700000000  0.5613213699999999  0.3877167700000000   0.6307294299999999  0.9386786300000000  0.8877167700000000   0.3692705700000000  0.9386786300000000  0.6122832300000001   0.1307294300000000  0.5613213699999999  0.1122832300000000   0.1307294300000000  0.4386786300000000  0.6122832300000001   0.3692705700000000  0.0613213700000000  0.1122832300000000   0.6307294299999999  0.0613213700000000  0.3877167700000000   0.8692705700000000  0.4386786300000000  0.8877167700000000   0.6757421400000000  0.7396913600000000  0.3157825300000000   0.8242578600000000  0.7603086400000000  0.8157825300000000   0.1757421400000000  0.7603086400000000  0.6842174700000000   0.3242578600000000  0.7396913600000000  0.1842174700000000   0.3242578600000000  0.2603086400000000  0.6842174700000000   0.1757421400000000  0.2396913600000000  0.1842174700000000   0.8242578600000000  0.2396913600000000  0.3157825300000000   0.6757421400000000  0.2603086400000000  0.8157825300000000   0.3264054100000000  0.5185497900000000  0.2866088300000000   0.1735945900000000  0.9814502100000000  0.7866088300000000   0.8264054100000000  0.9814502100000000  0.7133911700000000   0.6735945900000000  0.5185497900000000  0.2133911700000000   0.6735945900000000  0.4814502100000000  0.7133911700000000   0.8264054100000000  0.0185497900000000  0.2133911700000000   0.1735945900000000  0.0185497900000000  0.2866088300000000   0.3264054100000000  0.4814502100000000  0.7866088300000000   0.4148882400000000  0.3756185500000000  0.3527570100000000   0.0851117600000000  0.1243814500000000  0.8527570100000000   0.9148882400000000  0.1243814500000000  0.6472429900000001   0.5851117600000000  0.3756185500000000  0.1472429900000000   0.5851117600000000  0.6243814500000000  0.6472429900000001   0.9148882400000000  0.8756185500000000  0.1472429900000000   0.0851117600000000  0.8756185500000000  0.3527570100000000   0.4148882400000000  0.6243814500000000  0.8527570100000000   0.7694106400000000  0.6438342600000000  0.2956997200000000   0.7305893600000000  0.8561657400000000  0.7956997200000000   0.2694106400000000  0.8561657400000000  0.7043002800000000   0.2305893600000000  0.6438342600000000  0.2043002800000000   0.2305893600000000  0.3561657400000000  0.7043002800000000   0.2694106400000000  0.1438342600000000  0.2043002800000000   0.7305893600000000  0.1438342600000000  0.2956997200000000   0.7694106400000000  0.3561657400000000  0.7956997200000000   0.0393961000000000  0.7011112200000000  0.4210498300000000   0.4606039000000000  0.7988887800000000  0.9210498300000000   0.5393961000000000  0.7988887800000000  0.5789501699999999   0.9606039000000000  0.7011112200000000  0.0789501700000000   0.9606039000000000  0.2988887800000000  0.5789501699999999   0.5393961000000000  0.2011112200000000  0.0789501700000000   0.4606039000000000  0.2011112200000000  0.4210498300000000   0.0393961000000000  0.2988887800000000  0.9210498300000000   0.9504096800000000  0.3652495000000000  0.3653808200000000   0.5495903200000001  0.1347505000000000  0.8653808199999999   0.4504096800000000  0.1347505000000000  0.6346191800000001   0.0495903200000000  0.3652495000000000  0.1346191800000000   0.0495903200000000  0.6347505000000000  0.6346191800000001   0.4504096800000000  0.8652495000000000  0.1346191800000000   0.5495903200000001  0.8652495000000000  0.3653808200000000   0.9504096800000000  0.6347505000000000  0.8653808199999999   0.7032319700000000  0.5636861900000000  0.4668739700000000   0.7967680300000000  0.9363138100000000  0.9668739700000000   0.2032319700000000  0.9363138100000000  0.5331260300000000   0.2967680300000000  0.5636861900000000  0.0331260300000000   0.2967680300000000  0.4363138100000000  0.5331260300000000   0.2032319700000000  0.0636861900000000  0.0331260300000000   0.7967680300000000  0.0636861900000000  0.4668739700000000   0.7032319700000000  0.4363138100000000  0.9668739700000000   0.3804413100000000  0.4972106300000000  0.3434389400000000   0.1195586900000000  0.0027893700000000  0.8434389400000000   0.8804413100000000  0.0027893700000000  0.6565610600000000   0.6195586900000001  0.4972106300000000  0.1565610600000000   0.6195586900000001  0.5027893700000000  0.6565610600000000   0.8804413100000000  0.9972106300000000  0.1565610600000000   0.1195586900000000  0.9972106300000000  0.3434389400000000   0.3804413100000000  0.5027893700000000  0.8434389400000000vasp-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     3     2     1 0.000 0.000 0.000