# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a435acc-fa26-4497-a036-19d6aff6df67/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 GePbO3 / R-3 (148) / materials id 554699](https://mdr.nims.go.jp/datasets/4f03f87d-fd52-4949-8a27-a4081c08cfdd)

## 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:  - [     7.801354266666674,     4.504113983333329,     2.420389336666664 ] # a  - [    -7.801354263333325,     4.504113983333329,     2.420389336666664 ] # b  - [    -0.000000003333325,    -9.008227966666670,     2.420389336666664 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.254866060000000,  0.518444510000002,  0.652586690000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.518444530000000,  0.652586670000000,  0.254866050000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.745133940000000,  0.481555490000002,  0.347413300000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.347413310000000,  0.745133970000003,  0.481555470000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.481555470000000,  0.347413330000001,  0.745133940000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.652586700000000,  0.254866030000001,  0.518444540000000 ]    mass: 72.640000  - symbol: Pb # 7    coordinates: [  0.294752970000000,  0.993945200000000,  0.834427710000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.165572290000000,  0.705247050000003,  0.006054780000000 ]    mass: 207.200000  - symbol: Pb # 9    coordinates: [  0.006054780000000,  0.165572310000002,  0.705247040000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.834427710000000,  0.294752940000001,  0.993945220000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.705247040000000,  0.006054810000001,  0.165572290000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.993945210000000,  0.834427690000002,  0.294752960000000 ]    mass: 207.200000  - symbol: O  # 13    coordinates: [  0.216468030000000,  0.518462310000002,  0.449706620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.314399420000000,  0.736315310000003,  0.846337060000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.532487410000000,  0.028129950000001,  0.279415100000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.263684700000000,  0.153662930000000,  0.685600580000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.971870050000000,  0.720584900000002,  0.467512590000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.449706620000000,  0.216468030000000,  0.518462300000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.846337060000000,  0.314399440000002,  0.736315300000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.028129950000000,  0.279415110000002,  0.532487420000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.685600580000000,  0.263684680000001,  0.153662940000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.736315300000000,  0.846337060000001,  0.314399420000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.518462310000000,  0.449706620000001,  0.216468040000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.481537700000000,  0.550293380000003,  0.783531970000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.720584890000000,  0.467512580000001,  0.971870050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.550293380000000,  0.783531960000001,  0.481537700000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.153662940000000,  0.685600580000002,  0.263684700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.783531960000000,  0.481537700000002,  0.550293370000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.467512590000000,  0.971870040000000,  0.720584900000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.279415100000000,  0.532487420000003,  0.028129950000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.064091436309103,     0.037003207995306,     0.137718890214744 ] # a*  - [    -0.064091436309103,     0.037003208042737,     0.137718890214744 ] # b*  - [     0.000000000000000,    -0.074006416038043,     0.137718890214744 ] # c*unit_cell:  lattice:  - [    15.602708529999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.801354260000000,    13.512341950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.261168010000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.446233640000000,  0.156045730000000,  0.808632420000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.376478780000000,  0.887099700000000,  0.141965750000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.220433030000000,  0.177287610000000,  0.524700910000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.489379060000000,  0.376478780000000,  0.858034250000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.290187890000000,  0.446233640000000,  0.191367580000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.177287610000000,  0.956854550000000,  0.475299090000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.112900300000000,  0.489379060000000,  0.141965750000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 8    coordinates: [  0.043145450000000,  0.220433030000000,  0.475299090000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 9    coordinates: [  0.887099700000000,  0.510620940000000,  0.858034250000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 10    coordinates: [  0.156045730000000,  0.709812110000000,  0.191367580000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 11    coordinates: [  0.956854550000000,  0.779566970000000,  0.524700910000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 12    coordinates: [  0.843954270000000,  0.290187890000000,  0.808632420000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 13    coordinates: [  0.779566970000000,  0.822712390000000,  0.475299090000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 14    coordinates: [  0.709812110000000,  0.553766360000000,  0.808632420000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 15    coordinates: [  0.553766360000000,  0.843954270000000,  0.191367580000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 16    coordinates: [  0.822712390000000,  0.043145450000000,  0.524700910000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 17    coordinates: [  0.623521220000000,  0.112900300000000,  0.858034250000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 18    coordinates: [  0.510620940000000,  0.623521220000000,  0.141965750000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Pb # 19    coordinates: [  0.253711010000000,  0.206614250000000,  0.041041960000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.206614250000000,  0.952903260000000,  0.958958040000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.380430070000000,  0.920377670000000,  0.625624710000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.460052420000000,  0.380430070000000,  0.374375290000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.412955660000000,  0.126719090000000,  0.292291380000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.286236590000000,  0.412955660000000,  0.707708620000000 ]    mass: 207.200000    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.920377670000000,  0.539947580000000,  0.374375290000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 26    coordinates: [  0.873280910000000,  0.286236590000000,  0.292291380000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 27    coordinates: [  0.047096740000000,  0.253711010000000,  0.958958040000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 28    coordinates: [  0.126719090000000,  0.713763410000000,  0.707708620000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 29    coordinates: [  0.079622330000000,  0.460052420000000,  0.625624710000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 30    coordinates: [  0.952903260000000,  0.746288990000000,  0.041041960000000 ]    mass: 207.200000    reduced_to: 24  - symbol: Pb # 31    coordinates: [  0.587044340000000,  0.873280910000000,  0.707708620000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 32    coordinates: [  0.539947580000000,  0.619569930000000,  0.625624710000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 33    coordinates: [  0.713763410000000,  0.587044340000000,  0.292291380000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 34    coordinates: [  0.793385750000000,  0.047096740000000,  0.041041960000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 35    coordinates: [  0.746288990000000,  0.793385750000000,  0.958958040000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 36    coordinates: [  0.619569930000000,  0.079622330000000,  0.374375290000000 ]    mass: 207.200000    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.488255710000000,  0.278505700000000,  0.728212320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.348715490000000,  0.119346870000000,  0.965683930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.252476590000000,  0.000595720000000,  0.280010820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.229368630000000,  0.348715490000000,  0.034316070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.251880870000000,  0.252476590000000,  0.719989180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.388160970000000,  0.543083350000000,  0.061545650000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.213986460000000,  0.896035300000000,  0.632350600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.414785790000000,  0.080856740000000,  0.613344160000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.317951180000000,  0.213986460000000,  0.367649400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.437298040000000,  0.984617840000000,  0.299017260000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.123583320000000,  0.178410950000000,  0.394878990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.543083350000000,  0.154922380000000,  0.938454350000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.333929050000000,  0.414785790000000,  0.386655840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.278505700000000,  0.790249980000000,  0.271787680000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.452680200000000,  0.437298040000000,  0.700982740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.178410950000000,  0.054827640000000,  0.605121010000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.414190080000000,  0.332737610000000,  0.053322510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.332737610000000,  0.918547540000000,  0.946677490000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.154922380000000,  0.611839030000000,  0.061545650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.015382160000000,  0.452680200000000,  0.299017260000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.919143260000000,  0.333929050000000,  0.613344160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.896035300000000,  0.682048820000000,  0.367649400000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.918547540000000,  0.585809920000000,  0.053322510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.054827640000000,  0.876416680000000,  0.394878990000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.880653130000000,  0.229368630000000,  0.965683930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.081452460000000,  0.414190080000000,  0.946677490000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.984617840000000,  0.547319800000000,  0.700982740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.103964700000000,  0.317951180000000,  0.632350600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 65    coordinates: [  0.790249980000000,  0.511744290000000,  0.728212320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 66    coordinates: [  0.209750020000000,  0.488255710000000,  0.271787680000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 67    coordinates: [  0.000595720000000,  0.748119130000000,  0.719989180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.945172360000000,  0.123583320000000,  0.605121010000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 69    coordinates: [  0.119346870000000,  0.770631370000000,  0.034316070000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 70    coordinates: [  0.845077620000000,  0.388160970000000,  0.938454350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 71    coordinates: [  0.080856740000000,  0.666070950000000,  0.386655840000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.999404280000000,  0.251880870000000,  0.280010820000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 73    coordinates: [  0.821589050000000,  0.945172360000000,  0.394878990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.682048820000000,  0.786013540000000,  0.632350600000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.585809920000000,  0.667262390000000,  0.946677490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.562701960000000,  0.015382160000000,  0.700982740000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.585214210000000,  0.919143260000000,  0.386655840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.721494300000000,  0.209750020000000,  0.728212320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.547319800000000,  0.562701960000000,  0.299017260000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.748119130000000,  0.747523410000000,  0.280010820000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.651284510000000,  0.880653130000000,  0.034316070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.770631370000000,  0.651284510000000,  0.965683930000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.456916650000000,  0.845077620000000,  0.061545650000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 84    coordinates: [  0.876416680000000,  0.821589050000000,  0.605121010000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 85    coordinates: [  0.667262390000000,  0.081452460000000,  0.053322510000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.611839030000000,  0.456916650000000,  0.938454350000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 87    coordinates: [  0.786013540000000,  0.103964700000000,  0.367649400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 88    coordinates: [  0.511744290000000,  0.721494300000000,  0.271787680000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 89    coordinates: [  0.747523410000000,  0.999404280000000,  0.719989180000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 90    coordinates: [  0.666070950000000,  0.585214210000000,  0.613344160000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [    15.602708529999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.801354260000000,    13.512341950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.261168010000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.446233640000000,  0.156045730000000,  0.808632420000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.376478780000000,  0.887099700000000,  0.141965750000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.220433030000000,  0.177287610000000,  0.524700910000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.489379060000000,  0.376478780000000,  0.858034250000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.290187890000000,  0.446233640000000,  0.191367580000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.177287610000000,  0.956854550000000,  0.475299090000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.112900300000000,  0.489379060000000,  0.141965750000000 ]    mass: 72.640000    reduced_to: 1  - 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