# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a259b594-2e7b-4451-9513-4f7580d7f5df/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 Pr2Te3 / I-42d (122) / materials id 32581](https://mdr.nims.go.jp/datasets/d2b8bd05-7039-4f89-b15e-e0ebfc7ea186)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.707716770000000,     4.707716770000000,    14.193026135000000 ] # a  - [     4.707716770000000,    -4.707716770000000,    14.193026135000000 ] # b  - [     4.707716770000000,     4.707716770000000,   -14.193026135000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.417738420000000,  0.917738420000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.993553370000000,  0.625000000000000,  0.868553370000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.332261580000000,  0.332261580000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.035713330000000,  0.918917680000000,  0.373070390000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.545847290000000,  0.662642940000000,  0.626929610000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.756446630000000,  0.125000000000000,  0.131446630000000 ]    mass: 140.907650  - symbol: Pr # 7    coordinates: [  0.337357060000000,  0.964286670000000,  0.883204350000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.667738420000000,  0.667738420000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 9    coordinates: [  0.375000000000000,  0.243553370000000,  0.368553370000000 ]    mass: 140.907650  - symbol: Pr # 10    coordinates: [  0.875000000000000,  0.006446630000000,  0.631446630000000 ]    mass: 140.907650  - symbol: Pr # 11    coordinates: [  0.081082320000000,  0.454152710000000,  0.116795650000000 ]    mass: 140.907650  - symbol: Pr # 12    coordinates: [  0.082261580000000,  0.582261580000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 13    coordinates: [  0.668917680000000,  0.285713330000000,  0.873070390000000 ]    mass: 140.907650  - symbol: Pr # 14    coordinates: [  0.714286670000000,  0.587357060000000,  0.383204350000000 ]    mass: 140.907650  - symbol: Pr # 15    coordinates: [  0.204152710000000,  0.331082320000000,  0.616795650000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.412642940000000,  0.795847290000000,  0.126929610000000 ]    mass: 140.907650  - symbol: Te # 17    coordinates: [  0.509047880000000,  0.260525670000000,  0.905552370000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.722404800000000,  0.822592850000000,  0.748021670000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.354973300000000,  0.603495510000000,  0.094447630000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.240952120000000,  0.646504490000000,  0.251477790000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.395026700000000,  0.989474330000000,  0.748522210000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.675428820000000,  0.427407150000000,  0.399811950000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.074571180000000,  0.974383130000000,  0.251978330000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.845171330000000,  0.589322830000000,  0.904548980000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.027595200000000,  0.275616870000000,  0.600188050000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.059377650000000,  0.154828670000000,  0.744151500000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.684773850000000,  0.940622350000000,  0.095451020000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.572592850000000,  0.972404800000000,  0.248021670000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.724383130000000,  0.324571180000000,  0.751978330000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.010525670000000,  0.759047880000000,  0.405552370000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.410677170000000,  0.315226150000000,  0.255848500000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.177407150000000,  0.925428820000000,  0.899811950000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.353495510000000,  0.604973300000000,  0.594447630000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.396504490000000,  0.490952120000000,  0.751477790000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.025616870000000,  0.277595200000000,  0.100188050000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.904828670000000,  0.309377650000000,  0.244151500000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.065226150000000,  0.660677170000000,  0.755848500000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.339322830000000,  0.095171330000000,  0.404548980000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.739474330000000,  0.645026700000000,  0.248522210000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.690622350000000,  0.934773850000000,  0.595451020000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.106208598441235,     0.035228568963669 ] # a*  - [     0.106208598441235,     0.000000000000000,     0.035228568963669 ] # b*  - [     0.106208598441235,     0.106208598441235,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.415433540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.415433540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.386052270000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.917738420000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.750000000000000,  0.118553370000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.832261580000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.128137370000000,  0.244933020000000,  0.790780310000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.871862630000000,  0.755066980000000,  0.790780310000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.250000000000000,  0.881446630000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.255066980000000,  0.628137370000000,  0.709219690000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.667738420000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.618553370000000,  0.750000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.381446630000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.744933020000000,  0.371862630000000,  0.709219690000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.582261580000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 13    coordinates: [  0.744933020000000,  0.128137370000000,  0.540780310000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.128137370000000,  0.255066980000000,  0.459219690000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.871862630000000,  0.744933020000000,  0.459219690000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.255066980000000,  0.871862630000000,  0.540780310000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.417738420000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 18    coordinates: [  0.250000000000000,  0.618553370000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.332261580000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 20    coordinates: [  0.628137370000000,  0.744933020000000,  0.290780310000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 21    coordinates: [  0.371862630000000,  0.255066980000000,  0.290780310000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 22    coordinates: [  0.750000000000000,  0.381446630000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 23    coordinates: [  0.755066980000000,  0.128137370000000,  0.209219690000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.167738420000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 25    coordinates: [  0.118553370000000,  0.250000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 26    coordinates: [  0.881446630000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 27    coordinates: [  0.244933020000000,  0.871862630000000,  0.209219690000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.082261580000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 29    coordinates: [  0.244933020000000,  0.628137370000000,  0.040780310000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 30    coordinates: [  0.628137370000000,  0.755066980000000,  0.959219690000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 31    coordinates: [  0.371862630000000,  0.244933020000000,  0.959219690000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 32    coordinates: [  0.755066980000000,  0.371862630000000,  0.040780310000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Te # 33    coordinates: [  0.328515080000000,  0.577037290000000,  0.932010590000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.924104860000000,  0.823916810000000,  0.898487990000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.671484920000000,  0.422962710000000,  0.932010590000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.828515080000000,  0.422962710000000,  0.817989410000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.171484920000000,  0.577037290000000,  0.817989410000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.575895140000000,  0.823916810000000,  0.851512010000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.075895140000000,  0.176083190000000,  0.898487990000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.824350240000000,  0.080198740000000,  0.764972590000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.424104860000000,  0.176083190000000,  0.851512010000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.419801260000000,  0.324350240000000,  0.735027410000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.175649760000000,  0.919801260000000,  0.764972590000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.323916810000000,  0.924104860000000,  0.648487990000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.676083190000000,  0.075895140000000,  0.648487990000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.077037290000000,  0.328515080000000,  0.682010590000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 47    coordinates: [  0.580198740000000,  0.675649760000000,  0.735027410000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 48    coordinates: [  0.323916810000000,  0.575895140000000,  0.601512010000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 49    coordinates: [  0.922962710000000,  0.671484920000000,  0.682010590000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.922962710000000,  0.828515080000000,  0.567989410000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 51    coordinates: [  0.676083190000000,  0.424104860000000,  0.601512010000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 52    coordinates: [  0.824350240000000,  0.419801260000000,  0.485027410000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Te # 53    coordinates: [  0.175649760000000,  0.580198740000000,  0.485027410000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.580198740000000,  0.824350240000000,  0.514972590000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 55    coordinates: [  0.077037290000000,  0.171484920000000,  0.567989410000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.419801260000000,  0.175649760000000,  0.514972590000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 57    coordinates: [  0.828515080000000,  0.077037290000000,  0.432010590000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 58    coordinates: [  0.424104860000000,  0.323916810000000,  0.398487990000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 59    coordinates: [  0.171484920000000,  0.922962710000000,  0.432010590000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 60    coordinates: [  0.328515080000000,  0.922962710000000,  0.317989410000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 61    coordinates: [  0.671484920000000,  0.077037290000000,  0.317989410000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 62    coordinates: [  0.075895140000000,  0.323916810000000,  0.351512010000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 63    coordinates: [  0.575895140000000,  0.676083190000000,  0.398487990000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 64    coordinates: [  0.324350240000000,  0.580198740000000,  0.264972590000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 65    coordinates: [  0.924104860000000,  0.676083190000000,  0.351512010000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 66    coordinates: [  0.919801260000000,  0.824350240000000,  0.235027410000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 67    coordinates: [  0.675649760000000,  0.419801260000000,  0.264972590000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 68    coordinates: [  0.823916810000000,  0.424104860000000,  0.148487990000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 69    coordinates: [  0.176083190000000,  0.575895140000000,  0.148487990000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 70    coordinates: [  0.577037290000000,  0.828515080000000,  0.182010590000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 71    coordinates: [  0.080198740000000,  0.175649760000000,  0.235027410000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 72    coordinates: [  0.823916810000000,  0.075895140000000,  0.101512010000000 ]    mass: 127.600000    reduced_to: 48  - symbol: Te # 73    coordinates: [  0.422962710000000,  0.171484920000000,  0.182010590000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 74    coordinates: [  0.422962710000000,  0.328515080000000,  0.067989410000000 ]    mass: 127.600000    reduced_to: 50  - symbol: Te # 75    coordinates: [  0.176083190000000,  0.924104860000000,  0.101512010000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 76    coordinates: [  0.324350240000000,  0.919801260000000,  0.985027410000000 ]    mass: 127.600000    reduced_to: 52  - symbol: Te # 77    coordinates: [  0.675649760000000,  0.080198740000000,  0.985027410000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 78    coordinates: [  0.080198740000000,  0.324350240000000,  0.014972590000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 79    coordinates: [  0.577037290000000,  0.671484920000000,  0.067989410000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 80    coordinates: [  0.919801260000000,  0.675649760000000,  0.014972590000000 ]    mass: 127.600000    reduced_to: 56supercell:  lattice:  - [     9.415433540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.415433540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.386052270000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.917738420000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.750000000000000,  0.118553370000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.832261580000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.128137370000000,  0.244933020000000,  0.790780310000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.871862630000000,  0.755066980000000,  0.790780310000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.250000000000000,  0.881446630000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.255066980000000,  0.628137370000000,  0.709219690000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.667738420000000 ]    mass: 140.907650    reduced_to: 8  - 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