# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3aa7068-ca4d-42c5-975f-60d9afaa570b/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 PbI2 / P6_3mc (186) / materials id 567503](https://mdr.nims.go.jp/datasets/460bbf61-c8fa-4bff-b4b1-235b12c0c4ba)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.526333760000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.263166870000000,     3.919920020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.028914860000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.499960410000000 ]    mass: 207.200000  - symbol: Pb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.999960410000000 ]    mass: 207.200000  - symbol: I  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.866926750000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.366926750000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.220929355417220,     0.127553622328934,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.255107245785081,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071281350694575 ] # c*unit_cell:  lattice:  - [     4.526333760000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.263166870000000,     3.919920020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.028914860000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 6supercell:  lattice:  - [    18.105335040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -9.052667480000000,    15.679680080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.028914860000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.166666667500000,  0.083333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.416666667500000,  0.083333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 3    coordinates: [  0.666666667500000,  0.083333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 4    coordinates: [  0.916666667500000,  0.083333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 5    coordinates: [  0.166666667500000,  0.333333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 6    coordinates: [  0.416666667500000,  0.333333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 7    coordinates: [  0.666666667500000,  0.333333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 8    coordinates: [  0.916666667500000,  0.333333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 9    coordinates: [  0.166666667500000,  0.583333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 10    coordinates: [  0.416666667500000,  0.583333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 11    coordinates: [  0.666666667500000,  0.583333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 12    coordinates: [  0.916666667500000,  0.583333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 13    coordinates: [  0.166666667500000,  0.833333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 14    coordinates: [  0.416666667500000,  0.833333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 15    coordinates: [  0.666666667500000,  0.833333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 16    coordinates: [  0.916666667500000,  0.833333332500000,  0.499960410000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 17    coordinates: [  0.083333332500000,  0.166666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.333333332500000,  0.166666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.583333332500000,  0.166666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 20    coordinates: [  0.833333332500000,  0.166666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 21    coordinates: [  0.083333332500000,  0.416666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.333333332500000,  0.416666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 23    coordinates: [  0.583333332500000,  0.416666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 24    coordinates: [  0.833333332500000,  0.416666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 25    coordinates: [  0.083333332500000,  0.666666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 26    coordinates: [  0.333333332500000,  0.666666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 27    coordinates: [  0.583333332500000,  0.666666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 28    coordinates: [  0.833333332500000,  0.666666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 29    coordinates: [  0.083333332500000,  0.916666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 30    coordinates: [  0.333333332500000,  0.916666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 31    coordinates: [  0.583333332500000,  0.916666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 32    coordinates: [  0.833333332500000,  0.916666667500000,  0.999960410000000 ]    mass: 207.200000    reduced_to: 17  - symbol: I  # 33    coordinates: [  0.166666667500000,  0.083333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.416666667500000,  0.083333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.666666667500000,  0.083333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.916666667500000,  0.083333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.166666667500000,  0.333333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 38    coordinates: [  0.416666667500000,  0.333333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 39    coordinates: [  0.666666667500000,  0.333333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 40    coordinates: [  0.916666667500000,  0.333333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 41    coordinates: [  0.166666667500000,  0.583333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 42    coordinates: [  0.416666667500000,  0.583333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 43    coordinates: [  0.666666667500000,  0.583333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 44    coordinates: [  0.916666667500000,  0.583333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 45    coordinates: [  0.166666667500000,  0.833333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 46    coordinates: [  0.416666667500000,  0.833333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 47    coordinates: [  0.666666667500000,  0.833333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 48    coordinates: [  0.916666667500000,  0.833333332500000,  0.866926750000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.133112840000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.250000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.750000000000000,  0.000000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 70    coordinates: [  0.250000000000000,  0.250000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 71    coordinates: [  0.500000000000000,  0.250000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 72    coordinates: [  0.750000000000000,  0.250000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 74    coordinates: [  0.250000000000000,  0.500000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 77    coordinates: [  0.000000000000000,  0.750000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 78    coordinates: [  0.250000000000000,  0.750000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 79    coordinates: [  0.500000000000000,  0.750000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.633112840000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 81    coordinates: [  0.083333332500000,  0.166666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 82    coordinates: [  0.333333332500000,  0.166666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 83    coordinates: [  0.583333332500000,  0.166666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 84    coordinates: [  0.833333332500000,  0.166666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 85    coordinates: [  0.083333332500000,  0.416666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 86    coordinates: [  0.333333332500000,  0.416666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 87    coordinates: [  0.583333332500000,  0.416666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 88    coordinates: [  0.833333332500000,  0.416666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 89    coordinates: [  0.083333332500000,  0.666666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 90    coordinates: [  0.333333332500000,  0.666666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 91    coordinates: [  0.583333332500000,  0.666666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 92    coordinates: [  0.833333332500000,  0.666666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 93    coordinates: [  0.083333332500000,  0.916666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 94    coordinates: [  0.333333332500000,  0.916666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 95    coordinates: [  0.583333332500000,  0.916666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.366926750000000 ]    mass: 126.904470    reduced_to: 81born_effective_charge:- # 1 (Pb)  - [  4.079683140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.079683140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.819744120000000 ]- # 2 (Pb)  - [  4.079683139999999, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.079683140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.819744120000000 ]- # 3 (I)  - [ -2.021967970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.021967970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.911353500000000 ]- # 4 (I)  - [ -2.057715170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.057715170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.908390620000000 ]- # 5 (I)  - [ -2.057715169999999,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.057715170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.908390620000000 ]- # 6 (I)  - [ -2.021967970000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.021967970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.911353500000000 ]dielectric_constant:  - [  7.090203950000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.090203940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.264767880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0346610300000000, -0.0000015000000000,  0.0004302700000000 ]  - [   0.0075497800000000, -0.0000013300000000,  0.0004326500000000 ]  - [   0.0024257400000000,  0.0000005700000000,  0.0004290800000000 ]  - [   0.0075065400000000,  0.0000030800000000,  0.0004248100000000 ]  - [  -0.0008878300000000, -0.0048622400000000, -0.0021697900000000 ]  - [  -0.0009008200000000,  0.0048659900000000,  0.0030372600000000 ]  - [   0.0010693000000000,  0.0008102700000000,  0.0004248900000000 ]  - [   0.0010692800000000, -0.0008071900000000,  0.0004319400000000 ]  - 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