# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e03daac-8a65-4ce2-a0ab-725dc4ed155e/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 CuAs2Pb6Cl7O6 / R3 (146) / materials id 677164](https://mdr.nims.go.jp/datasets/cdcb4f68-7f1b-48af-8e75-2e5d8ab39221)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  18</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  21</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  18</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 Cu As Pb Cl O   1.0     9.8051166199999997   -0.0000000200000000    0.0000000000000000    -4.9025582900000000    8.4914800899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9618330800000017 Cu As Pb Cl O   3   6  18  21  18Direct   0.3333333300000000  0.6666666700000000  0.2957410100000000   0.0000000000000000  0.0000000000000000  0.6290743400000001   0.6666666700000000  0.3333333300000000  0.9624076800000000   0.3333333300000000  0.6666666700000000  0.9066305000000000   0.3333333300000000  0.6666666700000000  0.4318702700000000   0.0000000000000000  0.0000000000000000  0.2399638300000000   0.0000000000000000  0.0000000000000000  0.7652036000000000   0.6666666700000000  0.3333333300000000  0.5732971600000000   0.6666666700000000  0.3333333300000000  0.0985369300000000   0.7234606800000001  0.9764747900000000  0.1044131900000000   0.4110394500000000  0.0616991600000000  0.2250793100000000   0.0235252100000000  0.7469859000000000  0.1044131900000000   0.6506597000000001  0.5889605500000000  0.2250793100000000   0.2530141000000000  0.2765393200000000  0.1044131900000000   0.9383008400000000  0.3493403000000000  0.2250793100000000   0.3901273400000000  0.3098081200000000  0.4377465200000000   0.0777061100000000  0.3950325000000000  0.5584126400000000   0.6901918800000000  0.0803192300000000  0.4377465200000000   0.3173263600000000  0.9222938899999999  0.5584126400000000   0.9196807700000000  0.6098726600000000  0.4377465200000000   0.6049675000000000  0.6826736400000000  0.5584126400000000   0.0567940100000000  0.6431414600000001  0.7710798600000000   0.7443727800000000  0.7283658300000000  0.8917459800000000   0.3568585400000000  0.4136525600000000  0.7710798600000000   0.9839930300000000  0.2556272200000000  0.8917459800000000   0.5863474399999999  0.9432059900000000  0.7710798600000000   0.2716341700000000  0.0160069700000000  0.8917459800000000   0.3333333300000000  0.6666666700000000  0.6684289800000001   0.3733213900000000  0.9309951600000000  0.0780302800000000   0.5576737600000000  0.6266786100000000  0.0780302800000000   0.5749665200000000  0.8661540500000000  0.2541866900000000   0.0690048400000000  0.4423262400000000  0.0780302800000000   0.1338459500000000  0.7088124700000000  0.2541866900000000   0.2911875300000000  0.4250334800000000  0.2541866900000000   0.0000000000000000  0.0000000000000000  0.0017623200000000   0.0399880600000000  0.2643285000000000  0.4113636100000000   0.2243404300000000  0.9600119400000000  0.4113636100000000   0.2416331800000000  0.1994873800000000  0.5875200199999999   0.7356715000000000  0.7756595700000000  0.4113636100000000   0.8005126200000000  0.0421458000000000  0.5875200199999999   0.9578542000000000  0.7583668200000000  0.5875200199999999   0.6666666700000000  0.3333333300000000  0.3350956500000000   0.7066547200000000  0.5976618300000001  0.7446969500000000   0.8910070999999999  0.2933452800000000  0.7446969500000000   0.9082998500000000  0.5328207200000000  0.9208533600000000   0.4023381700000000  0.1089929000000000  0.7446969500000000   0.4671792800000000  0.3754791300000000  0.9208533600000000   0.6245208700000000  0.0917001500000000  0.9208533600000000   0.2811353200000000  0.7899143100000000  0.8506944200000000   0.5087789800000000  0.7188646800000000  0.8506944200000000   0.2100856900000000  0.4912210200000000  0.8506944200000000   0.4687987900000000  0.8377068700000000  0.4848170800000000   0.1622931300000000  0.6310919500000001  0.4848170800000000   0.3689080500000000  0.5312012100000000  0.4848170800000000   0.9478019900000000  0.1232476400000000  0.1840277500000000   0.1754456500000000  0.0521980100000000  0.1840277500000000   0.8767523600000000  0.8245543500000000  0.1840277500000000   0.1354654600000000  0.1710402000000000  0.8181504100000000   0.8289598000000000  0.9644252800000001  0.8181504100000000   0.0355747200000000  0.8645345400000000  0.8181504100000000   0.6144686600000000  0.4565809800000000  0.5173610900000001   0.8421123100000000  0.3855313400000000  0.5173610900000001   0.5434190200000000  0.1578876900000000  0.5173610900000001   0.8021321299999999  0.5043735300000001  0.1514837500000000   0.4956264700000000  0.2977586100000000  0.1514837500000000   0.7022413900000000  0.1978678700000000  0.1514837500000000vasp-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     2     2     1 0.000 0.000 0.000