# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4cabc48-9ac6-4e7d-886c-07abc58e838e/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 BaCuAs2O7 / P2_1/c (14) / materials id 6571](https://mdr.nims.go.jp/datasets/1487080e-d00a-4633-84bb-1e40fe52dcbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 O Cu As Ba   1.0     5.8044390899999998    0.0000000000000000   -0.0245378200000000     0.0000000000000000    8.3988630200000003    0.0000000000000000    -5.4040355399999997    0.0000000000000000   13.0535701999999993 O Cu As Ba  28   4   8   4Direct   0.3118789200000000  0.4096225700000000  0.6095045900000000   0.6881210799999999  0.9096225700000000  0.8904954100000000   0.6881210799999999  0.5903774300000000  0.3904954100000000   0.3118789200000000  0.0903774300000000  0.1095045900000000   0.6338872000000000  0.3524186600000000  0.5115151200000000   0.3661128000000000  0.8524186600000000  0.9884848800000000   0.3661128000000000  0.6475813400000000  0.4884848800000000   0.6338872000000000  0.1475813400000000  0.0115151200000000   0.1001545200000000  0.3446380600000000  0.3933688800000000   0.8998454800000000  0.8446380600000000  0.1066311200000000   0.8998454800000000  0.6553619399999999  0.6066311200000001   0.1001545200000000  0.1553619400000000  0.8933688800000000   0.3285657200000000  0.1131315900000000  0.5312266700000000   0.6714342799999999  0.6131315900000001  0.9687733300000000   0.6714342799999999  0.8868684099999999  0.4687733300000000   0.3285657200000000  0.3868684100000000  0.0312266700000000   0.6655044600000000  0.3753827600000000  0.2384002900000000   0.3344955400000000  0.8753827600000000  0.2615997100000000   0.3344955400000000  0.6246172400000001  0.7615997100000000   0.6655044600000000  0.1246172400000000  0.7384002900000000   0.8432327900000001  0.5574882600000000  0.8141695600000000   0.1567672100000000  0.0574882600000000  0.6858304399999999   0.1567672100000000  0.4425117400000000  0.1858304400000000   0.8432327900000001  0.9425117400000000  0.3141695600000000   0.4955639100000000  0.6549803100000000  0.1497690200000000   0.5044360900000000  0.1549803100000000  0.3502309800000000   0.5044360900000000  0.3450196900000000  0.8502309800000000   0.4955639100000000  0.8450196900000000  0.6497690199999999   0.3373628700000000  0.6412461899999999  0.6218971799999999   0.3373628700000000  0.8587538100000001  0.1218971800000000   0.6626371300000000  0.3587538100000000  0.3781028200000000   0.6626371300000000  0.1412461900000000  0.8781028200000001   0.5980665000000001  0.5337376700000001  0.8453167500000001   0.3371946400000000  0.3204521200000000  0.5053048999999998   0.5980665000000001  0.9662623299999999  0.3453167500000000   0.4019335000000000  0.4662623300000000  0.1546832500000000   0.6628053600000000  0.6795478800000000  0.4946951000000000   0.3371946400000000  0.1795478800000000  0.0053049000000000   0.6628053600000000  0.8204521200000000  0.9946951000000001   0.4019335000000000  0.0337376700000000  0.6546832499999999   0.0006207500000000  0.6505461500000000  0.2874822400000000   0.9993792500000001  0.1505461500000000  0.2125177600000000   0.9993792500000001  0.3494538500000000  0.7125177600000000   0.0006207500000000  0.8494538500000000  0.7874822400000000vasp-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     2     2 0.000 0.000 0.000