# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13c88fc2-f1ab-4206-b5eb-7912cce9d348/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 ThNF / R-3m (166) / materials id 8226](https://mdr.nims.go.jp/datasets/54031848-d579-4af3-af0b-6176d38c2fc2)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.988075660000002,     1.147816016666666,     6.727485123333326 ] # a  - [    -1.988075659999998,     1.147816016666666,     6.727485123333326 ] # b  - [     0.000000000000002,    -2.295632033333335,     6.727485123333326 ] # c  points:  - symbol: N  # 1    coordinates: [  0.622497360000000,  0.622497360000002,  0.622497360000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.377502640000000,  0.377502640000001,  0.377502640000000 ]    mass: 14.006700  - symbol: F  # 3    coordinates: [  0.131574290000000,  0.131574280000001,  0.131574290000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.868425710000000,  0.868425720000002,  0.868425710000000 ]    mass: 18.998403  - symbol: Th # 5    coordinates: [  0.738813600000000,  0.738813610000001,  0.738813600000000 ]    mass: 232.038060  - symbol: Th # 6    coordinates: [  0.261186400000000,  0.261186390000002,  0.261186400000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.251499482670594,     0.145203294122587,     0.049547985201367 ] # a*  - [    -0.251499482670594,     0.145203294122587,     0.049547985201367 ] # b*  - [    -0.000000000000000,    -0.290406588245175,     0.049547985201367 ] # c*unit_cell:  lattice:  - [     3.976151320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.988075660000000,     3.443448050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.182455370000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.622497360000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.377502640000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.955830690000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.710835970000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.289164030000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.044169310000000 ]    mass: 14.006700    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.464907620000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.535092380000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.798240960000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.868425710000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.131574290000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.201759040000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Th # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.405480270000000 ]    mass: 232.038060    reduced_to: 13  - symbol: Th # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.594519730000000 ]    mass: 232.038060    reduced_to: 14  - symbol: Th # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.738813610000000 ]    mass: 232.038060    reduced_to: 13  - symbol: Th # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.927853060000000 ]    mass: 232.038060    reduced_to: 14  - symbol: Th # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.072146940000000 ]    mass: 232.038060    reduced_to: 13  - symbol: Th # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.261186390000000 ]    mass: 232.038060    reduced_to: 14supercell:  lattice:  - [     7.952302640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.976151320000000,     6.886896100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.182455370000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.622497360000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.622497360000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.622497360000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.622497360000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.377502640000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.377502640000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.377502640000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.377502640000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.955830690000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.955830690000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.955830690000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.955830690000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.710835970000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.710835970000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.710835970000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.710835970000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.289164030000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.289164030000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.289164030000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.289164030000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.044169310000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.044169310000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.044169310000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.044169310000000 ]    mass: 14.006700    reduced_to: 5  - symbol: F  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.464907620000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.464907620000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.464907620000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.464907620000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.535092380000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.535092380000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.535092380000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.535092380000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.798240960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.798240960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.798240960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.798240960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.868425710000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.868425710000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.868425710000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.868425710000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.131574290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.131574290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.131574290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.131574290000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.201759040000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.201759040000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.201759040000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.201759040000000 ]    mass: 18.998403    reduced_to: 29  - symbol: Th # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.405480270000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.405480270000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.405480270000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.405480270000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.594519730000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.594519730000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.594519730000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.594519730000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.738813610000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.738813610000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.738813610000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.738813610000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.927853060000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.927853060000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.927853060000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.927853060000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.072146940000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.072146940000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.072146940000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.072146940000000 ]    mass: 232.038060    reduced_to: 49  - symbol: Th # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.261186390000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.261186390000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.261186390000000 ]    mass: 232.038060    reduced_to: 53  - symbol: Th # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.261186390000000 ]    mass: 232.038060    reduced_to: 53born_effective_charge:- # 1 (N)  - [ -3.812723960000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.812723960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.197236080000000 ]- # 2 (N)  - [ -3.812723960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.812723960000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.197236080000000 ]- # 3 (F)  - [ -1.512857740000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.512857740000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.207359640000000 ]- # 4 (F)  - [ -1.512857740000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.512857740000001, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.207359640000000 ]- # 5 (Th)  - [  5.325581700000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  5.325581700000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.404595720000000 ]- # 6 (Th)  - [  5.325581700000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  5.325581700000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.404595720000000 ]dielectric_constant:  - [  5.773604180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.773604170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.470504310000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1183999800000000, -0.0010925800000000,  0.0004726800000000 ]  - [   0.0247541600000000, -0.0000371700000000,  0.0000098600000000 ]  - [  -0.0015168900000000, -0.0150697800000000, -0.0024847400000000 ]  - [  -0.0014401700000000,  0.0152214200000000,  0.0024788000000000 ]  - [  -0.0010423500000000, -0.0000009200000000,  0.0000200200000000 ]  - [   0.0010194300000000, -0.0000021400000000,  0.0000162600000000 ]  - [  -0.0000001100000000, -0.0005875900000000,  0.0000574200000000 ]  - [  -0.0000020800000000,  0.0005907900000000, -0.0000215800000000 ]  - [  -0.0000006100000000, -0.0000208400000000,  0.0000839100000000 ]  - [   0.0000020500000000,  0.0000197200000000, -0.0001356500000000 ]  - [  -0.0000321000000000,  0.0000002400000000, -0.0000252200000000 ]  - [   0.0000358600000000,  0.0000016900000000, -0.0000262200000000 ]  - [   0.0089994400000000,  0.0060905200000000,  0.0181618100000000 ]  - [   0.0090413600000000, -0.0060146800000000, -0.0178900800000000 ]  - [  -0.0032388500000000, -0.0000175700000000,  0.0000397800000000 ]  - [  -0.0014627800000000,  0.0000563700000000, -0.0000035300000000 ]  - [   0.0000355400000000, -0.0000006000000000, -0.0000279600000000 ]  - [  -0.0000308900000000,  0.0000002000000000, -0.0000306700000000 ]  - [   0.0000005700000000,  0.0000199300000000, -0.0004422200000000 ]  - [   0.0000017200000000, -0.0000196800000000,  0.0003826300000000 ]  - [  -0.0000274600000000,  0.0000001900000000,  0.0000186100000000 ]  - [   0.0000289800000000, -0.0000003900000000,  0.0000189600000000 ]  - [   0.0000013400000000, -0.0000165800000000,  0.0000342200000000 ]  - [   0.0000003700000000,  0.0000161300000000,  0.0000031000000000 ]  - [  -0.0000497000000000,  0.0004381400000000, -0.0040521400000000 ]  - [  -0.0000400700000000, -0.0004438500000000,  0.0040658200000000 ]  - [   0.0008942800000000, -0.0000030800000000,  0.0000242900000000 ]  - 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