# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d12d13b7-db50-4ed9-a4b6-0787b17f188e/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 Ge3Ir2Se3 / R-3 (148) / materials id 975924](https://mdr.nims.go.jp/datasets/4c56b652-8518-493f-a9b2-808153b435a0)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.045687166666672,     3.490479086666663,     4.965082749999994 ] # a  - [    -6.045687143333327,     3.490479126666663,     4.965082749999994 ] # b  - [    -0.000000023333328,    -6.980958213333336,     4.965082749999994 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.167307030000000,  0.501978540000000,  0.651437380000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.501978540000000,  0.651437380000000,  0.167307030000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.651437380000000,  0.167307030000000,  0.501978540000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.832692970000000,  0.498021450000001,  0.348562620000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.498021460000000,  0.348562610000001,  0.832692970000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.348562620000000,  0.832692960000001,  0.498021460000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.667353400000000,  0.001715730000000,  0.849004110000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.001715750000000,  0.849004090000000,  0.667353400000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.849004110000000,  0.667353380000000,  0.001715750000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.332646600000000,  0.998284260000000,  0.150995890000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.998284250000000,  0.150995900000000,  0.332646600000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.150995890000000,  0.332646610000000,  0.998284250000000 ]    mass: 72.640000  - symbol: Ir # 13    coordinates: [  0.751738860000000,  0.751738870000001,  0.751738860000000 ]    mass: 192.217000  - symbol: Ir # 14    coordinates: [  0.248261130000000,  0.248261140000003,  0.248261130000000 ]    mass: 192.217000  - symbol: Ir # 15    coordinates: [  0.252768740000000,  0.749072380000000,  0.248085790000000 ]    mass: 192.217000  - symbol: Ir # 16    coordinates: [  0.749072380000000,  0.248085790000000,  0.252768740000000 ]    mass: 192.217000  - symbol: Ir # 17    coordinates: [  0.248085790000000,  0.252768740000000,  0.749072380000000 ]    mass: 192.217000  - symbol: Ir # 18    coordinates: [  0.747231270000000,  0.250927620000001,  0.751914220000000 ]    mass: 192.217000  - symbol: Ir # 19    coordinates: [  0.250927620000000,  0.751914220000001,  0.747231270000000 ]    mass: 192.217000  - symbol: Ir # 20    coordinates: [  0.751914220000000,  0.747231270000001,  0.250927620000000 ]    mass: 192.217000  - symbol: Se # 21    coordinates: [  0.146931350000000,  0.497622310000000,  0.357508960000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.497622300000000,  0.357508970000000,  0.146931350000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.357508960000000,  0.146931360000000,  0.497622300000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.853068650000000,  0.502377690000001,  0.642491030000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.502377690000000,  0.642491030000001,  0.853068650000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.642491030000000,  0.853068650000001,  0.502377690000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.647165490000000,  0.000041130000001,  0.143232480000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.000041130000000,  0.143232480000001,  0.647165490000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.143232480000000,  0.647165490000001,  0.000041130000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.352834510000000,  0.999958860000000,  0.856767520000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.999958870000000,  0.856767510000000,  0.352834510000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.856767520000000,  0.352834500000000,  0.999958870000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.082703584908700,     0.047748936638373,     0.067135504102793 ] # a*  - [    -0.082703584592779,     0.047748937191234,     0.067135504102794 ] # b*  - [    -0.000000000315921,    -0.095497873829607,     0.067135504102793 ] # c*unit_cell:  lattice:  - [    12.091374310000001,    -0.000000040000000,     0.000000000000000 ] # a  - [    -6.045687120000000,    10.471437340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.895248250000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.060399380000000,  0.455470270000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.395070890000000,  0.939600620000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.544529730000000,  0.604929110000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.606267290000000,  0.877863060000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.271595780000000,  0.393732710000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.122136940000000,  0.728404220000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.494662320000000,  0.323686970000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.829024670000000,  0.505337680000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.676313030000000,  0.170975330000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.172004350000000,  0.009646360000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.837642000000000,  0.827995650000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.990353640000000,  0.162358000000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.727066050000000,  0.788803600000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 14    coordinates: [  0.061737560000000,  0.272933950000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 15    coordinates: [  0.211196400000000,  0.938262440000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 16    coordinates: [  0.272933950000000,  0.211196400000000,  0.559759010000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 17    coordinates: [  0.938262440000000,  0.727066050000000,  0.559759010000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 18    coordinates: [  0.788803600000000,  0.061737560000000,  0.559759010000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 19    coordinates: [  0.161328990000000,  0.657020310000000,  0.506024420000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 20    coordinates: [  0.495691330000000,  0.838671010000000,  0.506024420000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 21    coordinates: [  0.342979690000000,  0.504308670000000,  0.506024420000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 22    coordinates: [  0.838671010000000,  0.342979690000000,  0.493975580000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 23    coordinates: [  0.504308670000000,  0.161328990000000,  0.493975580000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 24    coordinates: [  0.657020310000000,  0.495691330000000,  0.493975580000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 25    coordinates: [  0.393732710000000,  0.122136940000000,  0.773574320000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 26    coordinates: [  0.728404220000000,  0.606267290000000,  0.773574320000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 27    coordinates: [  0.877863060000000,  0.271595780000000,  0.773574320000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 28    coordinates: [  0.939600620000000,  0.544529730000000,  0.893092350000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 29    coordinates: [  0.604929110000000,  0.060399380000000,  0.893092350000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 30    coordinates: [  0.455470270000000,  0.395070890000000,  0.893092350000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 31    coordinates: [  0.827995650000000,  0.990353640000000,  0.839357750000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 32    coordinates: [  0.162358000000000,  0.172004350000000,  0.839357750000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 33    coordinates: [  0.009646360000000,  0.837642000000000,  0.839357750000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 34    coordinates: [  0.505337680000000,  0.676313030000000,  0.827308920000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 35    coordinates: [  0.170975330000000,  0.494662320000000,  0.827308920000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 36    coordinates: [  0.323686970000000,  0.829024670000000,  0.827308920000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ir # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.418405530000000 ]    mass: 192.217000    reduced_to: 37  - symbol: Ir # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.914927800000000 ]    mass: 192.217000    reduced_to: 38  - symbol: Ir # 39    coordinates: [  0.169459770000000,  0.835223180000000,  0.083308970000000 ]    mass: 192.217000    reduced_to: 39  - symbol: Ir # 40    coordinates: [  0.665763410000000,  0.830540230000000,  0.083308970000000 ]    mass: 192.217000    reduced_to: 40  - symbol: Ir # 41    coordinates: [  0.164776820000000,  0.334236590000000,  0.083308970000000 ]    mass: 192.217000    reduced_to: 41  - symbol: Ir # 42    coordinates: [  0.497206900000000,  0.498110150000000,  0.250024370000000 ]    mass: 192.217000    reduced_to: 42  - symbol: Ir # 43    coordinates: [  0.000903250000000,  0.502793100000000,  0.250024370000000 ]    mass: 192.217000    reduced_to: 43  - symbol: Ir # 44    coordinates: [  0.501889850000000,  0.999096750000000,  0.250024370000000 ]    mass: 192.217000    reduced_to: 44  - symbol: Ir # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.751738870000000 ]    mass: 192.217000    reduced_to: 37  - symbol: Ir # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.248261130000000 ]    mass: 192.217000    reduced_to: 38  - symbol: Ir # 47    coordinates: [  0.836126440000000,  0.168556520000000,  0.416642300000000 ]    mass: 192.217000    reduced_to: 39  - symbol: Ir # 48    coordinates: [  0.332430080000000,  0.163873560000000,  0.416642300000000 ]    mass: 192.217000    reduced_to: 40  - symbol: Ir # 49    coordinates: [  0.831443480000000,  0.667569920000000,  0.416642300000000 ]    mass: 192.217000    reduced_to: 41  - symbol: Ir # 50    coordinates: [  0.163873560000000,  0.831443480000000,  0.583357700000000 ]    mass: 192.217000    reduced_to: 42  - symbol: Ir # 51    coordinates: [  0.667569920000000,  0.836126440000000,  0.583357700000000 ]    mass: 192.217000    reduced_to: 43  - symbol: Ir # 52    coordinates: [  0.168556520000000,  0.332430080000000,  0.583357700000000 ]    mass: 192.217000    reduced_to: 44  - symbol: Ir # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.085072200000000 ]    mass: 192.217000    reduced_to: 37  - symbol: Ir # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.581594470000000 ]    mass: 192.217000    reduced_to: 38  - symbol: Ir # 55    coordinates: [  0.502793100000000,  0.501889850000000,  0.749975630000000 ]    mass: 192.217000    reduced_to: 39  - symbol: Ir # 56    coordinates: [  0.999096750000000,  0.497206900000000,  0.749975630000000 ]    mass: 192.217000    reduced_to: 40  - symbol: Ir # 57    coordinates: [  0.498110150000000,  0.000903250000000,  0.749975630000000 ]    mass: 192.217000    reduced_to: 41  - symbol: Ir # 58    coordinates: [  0.830540230000000,  0.164776820000000,  0.916691030000000 ]    mass: 192.217000    reduced_to: 42  - symbol: Ir # 59    coordinates: [  0.334236590000000,  0.169459770000000,  0.916691030000000 ]    mass: 192.217000    reduced_to: 43  - symbol: Ir # 60    coordinates: [  0.835223180000000,  0.665763410000000,  0.916691030000000 ]    mass: 192.217000    reduced_to: 44  - symbol: Se # 61    coordinates: [  0.146243810000000,  0.643178580000000,  0.000687540000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.496934760000000,  0.853756190000000,  0.000687540000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.356821420000000,  0.503065240000000,  0.000687540000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.520422860000000,  0.690154760000000,  0.332645790000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.169731900000000,  0.479577140000000,  0.332645790000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.309845240000000,  0.830268100000000,  0.332645790000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 67    coordinates: [  0.383685790000000,  0.120247220000000,  0.263479700000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.736561430000000,  0.616314210000000,  0.263479700000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 69    coordinates: [  0.879752780000000,  0.263438570000000,  0.263479700000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 70    coordinates: [  0.282980880000000,  0.213086110000000,  0.069853630000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.930105240000000,  0.717019120000000,  0.069853630000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 72    coordinates: [  0.786913890000000,  0.069894760000000,  0.069853630000000 ]    mass: 78.960000    reduced_to: 72  - symbol: Se # 73    coordinates: [  0.812910480000000,  0.976511910000000,  0.334020870000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 74    coordinates: [  0.163601430000000,  0.187089520000000,  0.334020870000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 75    coordinates: [  0.023488090000000,  0.836398570000000,  0.334020870000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 76    coordinates: [  0.187089520000000,  0.023488090000000,  0.665979130000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 77    coordinates: [  0.836398570000000,  0.812910480000000,  0.665979130000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 78    coordinates: [  0.976511910000000,  0.163601430000000,  0.665979130000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 79    coordinates: [  0.050352460000000,  0.453580550000000,  0.596813030000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 80    coordinates: [  0.403228100000000,  0.949647540000000,  0.596813030000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 81    coordinates: [  0.546419450000000,  0.596771900000000,  0.596813030000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 82    coordinates: [  0.949647540000000,  0.546419450000000,  0.403186970000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 83    coordinates: [  0.596771900000000,  0.050352460000000,  0.403186970000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 84    coordinates: [  0.453580550000000,  0.403228100000000,  0.403186970000000 ]    mass: 78.960000    reduced_to: 72  - symbol: Se # 85    coordinates: [  0.479577140000000,  0.309845240000000,  0.667354210000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 86    coordinates: [  0.830268100000000,  0.520422860000000,  0.667354210000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 87    coordinates: [  0.690154760000000,  0.169731900000000,  0.667354210000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 88    coordinates: [  0.853756190000000,  0.356821420000000,  0.999312460000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 89    coordinates: [  0.503065240000000,  0.146243810000000,  0.999312460000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 90    coordinates: [  0.643178580000000,  0.496934760000000,  0.999312460000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 91    coordinates: [  0.717019120000000,  0.786913890000000,  0.930146370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 92    coordinates: [  0.069894760000000,  0.282980880000000,  0.930146370000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 93    coordinates: [  0.213086110000000,  0.930105240000000,  0.930146370000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 94    coordinates: [  0.616314210000000,  0.879752780000000,  0.736520300000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 95    coordinates: [  0.263438570000000,  0.383685790000000,  0.736520300000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 96    coordinates: [  0.120247220000000,  0.736561430000000,  0.736520300000000 ]    mass: 78.960000    reduced_to: 72supercell:  lattice:  - [    12.091374310000001,    -0.000000040000000,     0.000000000000000 ] # a  - [    -6.045687120000000,    10.471437340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.895248250000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.060399380000000,  0.455470270000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.395070890000000,  0.939600620000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.544529730000000,  0.604929110000000,  0.106907650000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.606267290000000,  0.877863060000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.271595780000000,  0.393732710000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.122136940000000,  0.728404220000000,  0.226425680000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.494662320000000,  0.323686970000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.829024670000000,  0.505337680000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.676313030000000,  0.170975330000000,  0.172691080000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.172004350000000,  0.009646360000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.837642000000000,  0.827995650000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.990353640000000,  0.162358000000000,  0.160642250000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.727066050000000,  0.788803600000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 14    coordinates: [  0.061737560000000,  0.272933950000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 15    coordinates: [  0.211196400000000,  0.938262440000000,  0.440240990000000 ]    mass: 72.640000    reduced_to: 3  - 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