# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aac482ee-97cf-4e6e-856e-fb9bdde0632f/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 Ca4Si6Pb6Cl2O21 / P6_3/m (176) / materials id 558268](https://mdr.nims.go.jp/datasets/bd64f28c-de60-4229-948e-b2da1486f516)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  42</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 Si Pb Cl O   1.0    10.1018549300000000    0.0000000000000000    0.0000000000000000    -5.0509274599999996    8.7484629799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2415429800000002 Ca Si Pb Cl O   8  12  12   4  42Direct   0.6666666700000000  0.3333333300000000  0.9933112500000000   0.3333333300000000  0.6666666700000000  0.0066887500000000   0.3333333300000000  0.6666666700000000  0.4933112500000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5066887500000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3968117700000000  0.9730313100000000  0.6357246500000000   0.9730313100000000  0.5762195299999999  0.1357246500000000   0.5762195299999999  0.6031882300000000  0.8642753500000000   0.0269686900000000  0.4237804700000000  0.8642753500000000   0.4237804700000000  0.3968117700000000  0.3642753500000000   0.9730313100000000  0.5762195299999999  0.3642753500000000   0.4237804700000000  0.3968117700000000  0.1357246500000000   0.6031882300000000  0.0269686900000000  0.1357246500000000   0.6031882300000000  0.0269686900000000  0.3642753500000000   0.0269686900000000  0.4237804700000000  0.6357246500000000   0.5762195299999999  0.6031882300000000  0.6357246500000000   0.3968117700000000  0.9730313100000000  0.8642753500000000   0.7345752000000000  0.9897892100000000  0.8905263100000000   0.2654248000000000  0.0102107900000000  0.3905263100000000   0.7447859700000000  0.7345752000000000  0.3905263100000000   0.7447859700000000  0.7345752000000000  0.1094736900000000   0.0102107900000000  0.7447859700000000  0.8905263100000000   0.9897892100000000  0.2552140300000000  0.3905263100000000   0.2552140300000000  0.2654248000000000  0.8905263100000000   0.9897892100000000  0.2552140300000000  0.1094736900000000   0.2552140300000000  0.2654248000000000  0.6094736900000000   0.0102107900000000  0.7447859700000000  0.6094736900000000   0.2654248000000000  0.0102107900000000  0.1094736900000000   0.7345752000000000  0.9897892100000000  0.6094736900000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3123780400000000  0.9259631900000000  0.7500000000000000   0.7444097199999999  0.0741956300000000  0.0549837600000000   0.6876219600000000  0.0740368100000000  0.2500000000000000   0.5281905600000000  0.1488977200000000  0.6285263400000001   0.6086462000000000  0.4651572900000000  0.1206801400000000   0.3864148400000000  0.3123780400000000  0.2500000000000000   0.0741956300000000  0.3297859300000000  0.9450162400000000   0.1434888800000000  0.6086462000000000  0.8793198600000000   0.3297859300000000  0.2555902800000000  0.4450162400000000   0.8565111200000000  0.3913538000000000  0.3793198600000000   0.4651572900000000  0.8565111200000000  0.8793198600000000   0.6702140700000000  0.7444097199999999  0.5549837600000000   0.9258043700000000  0.6702140700000000  0.4450162400000000   0.6086462000000000  0.4651572900000000  0.3793198600000000   0.3913538000000000  0.5348427100000002  0.6206801399999999   0.1488977200000000  0.6207071500000000  0.3714736600000000   0.6207071500000000  0.4718094400000000  0.8714736600000000   0.6702140700000000  0.7444097199999999  0.9450162400000000   0.9258043700000000  0.6702140700000000  0.0549837600000000   0.5348427100000002  0.1434888800000000  0.3793198600000000   0.4718094400000000  0.8511022800000000  0.3714736600000000   0.5281905600000000  0.1488977200000000  0.8714736600000000   0.0740368100000000  0.3864148400000000  0.7500000000000000   0.3792928500000000  0.5281905600000000  0.3714736600000000   0.5348427100000002  0.1434888800000000  0.1206801400000000   0.7444097199999999  0.0741956300000000  0.4450162400000000   0.2555902800000000  0.9258043700000000  0.5549837600000000   0.8565111200000000  0.3913538000000000  0.1206801400000000   0.1488977200000000  0.6207071500000000  0.1285263400000000   0.4718094400000000  0.8511022800000000  0.1285263400000000   0.3913538000000000  0.5348427100000002  0.8793198600000000   0.6135851600000000  0.6876219600000000  0.7500000000000000   0.0741956300000000  0.3297859300000000  0.5549837600000000   0.6207071500000000  0.4718094400000000  0.6285263400000001   0.3792928500000000  0.5281905600000000  0.1285263400000000   0.4651572900000000  0.8565111200000000  0.6206801399999999   0.3297859300000000  0.2555902800000000  0.0549837600000000   0.8511022800000000  0.3792928500000000  0.8714736600000000   0.1434888800000000  0.6086462000000000  0.6206801399999999   0.9259631900000000  0.6135851600000000  0.2500000000000000   0.8511022800000000  0.3792928500000000  0.6285263400000001   0.2555902800000000  0.9258043700000000  0.9450162400000000vasp-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