# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0b4b63b-a859-4bf7-99ec-03db3cf93f41/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 Nd6F17 / P3_2 (145) / materials id 531687](https://mdr.nims.go.jp/datasets/e3c8a28c-e6bf-4d56-9454-790fddee3f61)

## 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: "P3_2"  number: 145  Hall_symbol: "P 32"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.960591180000000,     0.000000130000000,     0.000000000000000 ] # a  - [    -3.480295700000000,     6.028048710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.475215949999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.326095820000000,  0.654292940000000,  0.069463890000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.720875970000000,  0.735687590000000,  0.024912110000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.711366780000000,  0.736152560000000,  0.358690610000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.699313710000000,  0.980662860000000,  0.196676260000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.697242210000000,  0.992711320000000,  0.528428910000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.707535610000000,  0.986503800000000,  0.862831090000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.007288680000000,  0.704530890000000,  0.195095580000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.013496200000000,  0.721031830000000,  0.529497760000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.019337140000000,  0.718650870000000,  0.863342920000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.996288050000000,  0.995253060000000,  0.109477390000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.998964990000000,  0.003711950000000,  0.442810730000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.328197100000000,  0.673904180000000,  0.402797220000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.329271540000000,  0.669879890000000,  0.585339310000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.345707060000000,  0.671802900000000,  0.736130560000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.004746940000000,  0.001035010000000,  0.776144060000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.995577150000000,  0.993486290000000,  0.271487520000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.997909160000000,  0.004422850000000,  0.604820860000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.006513710000000,  0.002090840000000,  0.938154190000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.263847440000000,  0.975214220000000,  0.025357280000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.264312410000000,  0.985188380000000,  0.691578780000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.014811620000000,  0.279124030000000,  0.358245440000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.024785780000000,  0.288633220000000,  0.692023950000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.364814490000000,  0.993977170000000,  0.138795210000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.365337100000000,  0.008518510000000,  0.469824000000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.376130700000000,  0.003364740000000,  0.804995240000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.278968170000000,  0.292464390000000,  0.196164430000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.281349130000000,  0.300686290000000,  0.530009590000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.295469110000000,  0.302757790000000,  0.861762250000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.632184090000000,  0.050547500000000,  0.308696280000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.642629670000000,  0.047627160000000,  0.641168020000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.657618990000000,  0.061763260000000,  0.975662100000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.404144260000000,  0.342381010000000,  0.308995430000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.418363410000000,  0.367815910000000,  0.642029610000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.404997490000000,  0.357370330000000,  0.974501350000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.662585460000000,  0.326228440000000,  0.070651780000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.663642980000000,  0.337414540000000,  0.403985110000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.673771560000000,  0.336357020000000,  0.737318440000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.661807270000000,  0.326770360000000,  0.221120060000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.664963120000000,  0.338192730000000,  0.554453400000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.673229640000000,  0.335036880000000,  0.887786730000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.643181430000000,  0.634662900000000,  0.803157340000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.627234030000000,  0.623869300000000,  0.138328570000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.629162660000000,  0.635185510000000,  0.472128540000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.991481490000000,  0.356818570000000,  0.136490670000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.996635260000000,  0.372765970000000,  0.471661900000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.006022830000000,  0.370837340000000,  0.805461870000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.952372840000000,  0.595002510000000,  0.307834680000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.938236740000000,  0.595855740000000,  0.642328760000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.949452500000000,  0.581636590000000,  0.975362950000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.330120110000000,  0.659391640000000,  0.252005970000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.340608360000000,  0.670728460000000,  0.918672640000000 ]    mass: 18.998403  - symbol: Nd # 52    coordinates: [  0.671275610000000,  0.656040250000000,  0.249617290000000 ]    mass: 144.242000  - symbol: Nd # 53    coordinates: [  0.676052670000000,  0.671503410000000,  0.582938010000000 ]    mass: 144.242000  - symbol: Nd # 54    coordinates: [  0.681161280000000,  0.664137650000000,  0.916002960000000 ]    mass: 144.242000  - symbol: Nd # 55    coordinates: [  0.669214090000000,  0.993213770000000,  0.085098070000000 ]    mass: 144.242000  - symbol: Nd # 56    coordinates: [  0.982976360000000,  0.318838720000000,  0.249336300000000 ]    mass: 144.242000  - symbol: Nd # 57    coordinates: [  0.984764640000000,  0.328724390000000,  0.582950620000000 ]    mass: 144.242000  - symbol: Nd # 58    coordinates: [  0.328496590000000,  0.004549270000000,  0.249604680000000 ]    mass: 144.242000  - symbol: Nd # 59    coordinates: [  0.335862350000000,  0.017023640000000,  0.582669630000000 ]    mass: 144.242000  - symbol: Nd # 60    coordinates: [  0.343959750000000,  0.015235360000000,  0.916283960000000 ]    mass: 144.242000  - symbol: Nd # 61    coordinates: [  0.322550730000000,  0.314583980000000,  0.084321570000000 ]    mass: 144.242000  - symbol: Nd # 62    coordinates: [  0.323999650000000,  0.330785910000000,  0.418431410000000 ]    mass: 144.242000  - symbol: Nd # 63    coordinates: [  0.334878230000000,  0.327110740000000,  0.750324260000000 ]    mass: 144.242000  - symbol: Nd # 64    coordinates: [  0.672889260000000,  0.007767480000000,  0.416990920000000 ]    mass: 144.242000  - symbol: Nd # 65    coordinates: [  0.685416020000000,  0.007966760000000,  0.750988230000000 ]    mass: 144.242000  - symbol: Nd # 66    coordinates: [  0.995450730000000,  0.323947330000000,  0.916271350000000 ]    mass: 144.242000  - symbol: Nd # 67    coordinates: [  0.992232520000000,  0.665121770000000,  0.083657590000000 ]    mass: 144.242000  - symbol: Nd # 68    coordinates: [  0.992033240000000,  0.677449270000000,  0.417654900000000 ]    mass: 144.242000  - symbol: Nd # 69    coordinates: [  0.006786230000000,  0.676000350000000,  0.751764740000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.143665956433470,     0.082945582304658,     0.000000000000000 ] # a*  - [    -0.000000003098279,     0.165891159366075,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.046565305900917 ] # c*unit_cell:  lattice:  - [     6.960591180000000,     0.000000130000000,     0.000000000000000 ] # a  - [    -3.480295700000000,     6.028048710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.475215949999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.326095820000000,  0.654292940000000,  0.069463890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.720875970000000,  0.735687590000000,  0.024912110000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.711366780000000,  0.736152560000000,  0.358690610000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.699313710000000,  0.980662860000000,  0.196676260000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.697242210000000,  0.992711320000000,  0.528428910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.707535610000000,  0.986503800000000,  0.862831090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.007288680000000,  0.704530890000000,  0.195095580000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.013496200000000,  0.721031830000000,  0.529497760000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.019337140000000,  0.718650870000000,  0.863342920000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.996288050000000,  0.995253060000000,  0.109477390000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.998964990000000,  0.003711950000000,  0.442810730000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.328197100000000,  0.673904180000000,  0.402797220000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.329271540000000,  0.669879890000000,  0.585339310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.345707060000000,  0.671802900000000,  0.736130560000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.004746940000000,  0.001035010000000,  0.776144060000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.995577150000000,  0.993486290000000,  0.271487520000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.997909160000000,  0.004422850000000,  0.604820860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.006513710000000,  0.002090840000000,  0.938154190000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.263847440000000,  0.975214220000000,  0.025357280000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.264312410000000,  0.985188380000000,  0.691578780000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.014811620000000,  0.279124030000000,  0.358245440000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.024785780000000,  0.288633220000000,  0.692023950000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.364814490000000,  0.993977170000000,  0.138795210000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.365337100000000,  0.008518510000000,  0.469824000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.376130700000000,  0.003364740000000,  0.804995240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.278968170000000,  0.292464390000000,  0.196164430000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.281349130000000,  0.300686290000000,  0.530009590000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.295469110000000,  0.302757790000000,  0.861762250000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.632184090000000,  0.050547500000000,  0.308696280000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.642629670000000,  0.047627160000000,  0.641168020000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.657618990000000,  0.061763260000000,  0.975662100000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.404144260000000,  0.342381010000000,  0.308995430000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.418363410000000,  0.367815910000000,  0.642029610000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.404997490000000,  0.357370330000000,  0.974501350000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.662585460000000,  0.326228440000000,  0.070651780000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.663642980000000,  0.337414540000000,  0.403985110000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.673771560000000,  0.336357020000000,  0.737318440000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.661807270000000,  0.326770360000000,  0.221120060000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.664963120000000,  0.338192730000000,  0.554453400000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.673229640000000,  0.335036880000000,  0.887786730000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.643181430000000,  0.634662900000000,  0.803157340000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.627234030000000,  0.623869300000000,  0.138328570000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.629162660000000,  0.635185510000000,  0.472128540000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.991481490000000,  0.356818570000000,  0.136490670000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.996635260000000,  0.372765970000000,  0.471661900000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.006022830000000,  0.370837340000000,  0.805461870000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.952372840000000,  0.595002510000000,  0.307834680000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.938236740000000,  0.595855740000000,  0.642328760000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.949452500000000,  0.581636590000000,  0.975362950000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.330120110000000,  0.659391640000000,  0.252005970000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.340608360000000,  0.670728460000000,  0.918672640000000 ]    mass: 18.998403    reduced_to: 51  - symbol: Nd # 52    coordinates: [  0.671275610000000,  0.656040250000000,  0.249617290000000 ]    mass: 144.242000    reduced_to: 52  - symbol: Nd # 53    coordinates: [  0.676052670000000,  0.671503410000000,  0.582938010000000 ]    mass: 144.242000    reduced_to: 53  - symbol: Nd # 54    coordinates: [  0.681161280000000,  0.664137650000000,  0.916002960000000 ]    mass: 144.242000    reduced_to: 54  - symbol: Nd # 55    coordinates: [  0.669214090000000,  0.993213770000000,  0.085098070000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 56    coordinates: [  0.982976360000000,  0.318838720000000,  0.249336300000000 ]    mass: 144.242000    reduced_to: 56  - symbol: Nd # 57    coordinates: [  0.984764640000000,  0.328724390000000,  0.582950620000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 58    coordinates: [  0.328496590000000,  0.004549270000000,  0.249604680000000 ]    mass: 144.242000    reduced_to: 58  - symbol: Nd # 59    coordinates: [  0.335862350000000,  0.017023640000000,  0.582669630000000 ]    mass: 144.242000    reduced_to: 59  - symbol: Nd # 60    coordinates: [  0.343959750000000,  0.015235360000000,  0.916283960000000 ]    mass: 144.242000    reduced_to: 60  - symbol: Nd # 61    coordinates: [  0.322550730000000,  0.314583980000000,  0.084321570000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 62    coordinates: [  0.323999650000000,  0.330785910000000,  0.418431410000000 ]    mass: 144.242000    reduced_to: 62  - symbol: Nd # 63    coordinates: [  0.334878230000000,  0.327110740000000,  0.750324260000000 ]    mass: 144.242000    reduced_to: 63  - symbol: Nd # 64    coordinates: [  0.672889260000000,  0.007767480000000,  0.416990920000000 ]    mass: 144.242000    reduced_to: 64  - symbol: Nd # 65    coordinates: [  0.685416020000000,  0.007966760000000,  0.750988230000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 66    coordinates: [  0.995450730000000,  0.323947330000000,  0.916271350000000 ]    mass: 144.242000    reduced_to: 66  - 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