# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2c5453f-92bc-4036-adb3-5c0c1cd2a0dc/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 SrUO4 / R-3m (166) / materials id 36329](https://mdr.nims.go.jp/datasets/2d67e7e8-811a-48ac-b761-931bde28d77b)

## 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:  - [     1.944403223333335,     1.122601726666665,     6.180670633333326 ] # a  - [    -1.944403226666665,     1.122601726666665,     6.180670633333326 ] # b  - [     0.000000003333335,    -2.245203453333334,     6.180670633333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.106632730000000,  0.106632720000001,  0.106632730000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.359613140000000,  0.359613140000001,  0.359613140000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.640386860000000,  0.640386860000002,  0.640386860000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.893367270000000,  0.893367280000002,  0.893367270000000 ]    mass: 15.999400  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.500000000000001,  0.500000000000000 ]    mass: 87.620000  - symbol: U  # 6    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.257148308319639,     0.148464645239883,     0.053931580100000 ] # a*  - [    -0.257148308319639,     0.148464644476335,     0.053931580100000 ] # b*  - [    -0.000000000000000,    -0.296929289716218,     0.053931580100000 ] # c*unit_cell:  lattice:  - [     3.888806450000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.944403230000000,     3.367805180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.542011899999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.439966060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.359613140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.640386860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.560033940000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.773299400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.692946470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.973720190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.893367270000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.106632730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.026279810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.307053530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.226700600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 13  - symbol: U  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 16  - symbol: U  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 16  - symbol: U  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 16supercell:  lattice:  - [     7.777612900000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.888806460000000,     6.735610360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.542011899999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.439966060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.439966060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.439966060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.439966060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.359613140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.359613140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.359613140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.359613140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.640386860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.640386860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.640386860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.640386860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.560033940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.560033940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.560033940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.560033940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.773299400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.773299400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.773299400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.773299400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.692946470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.692946470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.692946470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.692946470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.973720190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.973720190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.973720190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.973720190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.893367270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.893367270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.893367270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.893367270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.106632730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.106632730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.106632730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.106632730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.026279810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.026279810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.026279810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.026279810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.307053530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.307053530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.307053530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.307053530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.226700600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.226700600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.226700600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.226700600000000 ]    mass: 15.999400    reduced_to: 13  - symbol: Sr # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 49  - symbol: U  # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 61  - symbol: U  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 61born_effective_charge:- # 1 (O)  - [ -1.410971880000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.410971880000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.712323380000000 ]- # 2 (O)  - [ -3.576529980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.576529980000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.920563060000000 ]- # 3 (O)  - [ -3.576529980000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.576529980000001, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.920563060000000 ]- # 4 (O)  - [ -1.410971880000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.410971880000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.712323380000000 ]- # 5 (Sr)  - [  2.310560290000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.310560290000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.693841390000000 ]- # 6 (U)  - [  7.664443430000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  7.664443430000001,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  5.571931470000000 ]dielectric_constant:  - [  6.838117870000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  6.838117870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.941161630000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0714531000000000,  0.0005896300000000, -0.0005058500000000 ]  - [   0.0039323600000000,  0.0000043100000000,  0.0000489100000000 ]  - [   0.0000349000000000, -0.0022568200000000, -0.0005929900000000 ]  - [   0.0000327500000000,  0.0022434300000000,  0.0007061100000000 ]  - [   0.0101102100000000,  0.0070788500000000,  0.0127827200000000 ]  - [   0.0102103400000000, -0.0072102400000000, -0.0129617900000000 ]  - [  -0.0004568000000000,  0.0000031400000000,  0.0000005800000000 ]  - [  -0.0022138400000000, -0.0000606200000000,  0.0000217700000000 ]  - [   0.0000156000000000,  0.0005044700000000, -0.0011632500000000 ]  - [   0.0000113600000000, -0.0005007100000000,  0.0011530900000000 ]  - [   0.0008109200000000, -0.0000006400000000, -0.0000113400000000 ]  - [  -0.0008570000000000, -0.0000026900000000, -0.0000118900000000 ]  - [   0.0014033200000000, -0.0019373200000000, -0.0057423400000000 ]  - [   0.0014089600000000,  0.0019557100000000,  0.0056055100000000 ]  - [  -0.0019654100000000,  0.0000047600000000, -0.0000993200000000 ]  - [   0.0049826500000000, -0.0000199300000000, -0.0000651000000000 ]  - [  -0.0000185200000000,  0.0000131200000000, -0.0000917800000000 ]  - [  -0.0000186600000000, -0.0000140800000000,  0.0002711500000000 ]  - [   0.0000049800000000,  0.0000000100000000,  0.0000904200000000 ]  - [  -0.0000220200000000,  0.0000001300000000,  0.0000914200000000 ]  - [  -0.0007275700000000,  0.0000008400000000,  0.0000020000000000 ]  - [   0.0007149700000000,  0.0000026600000000,  0.0000025900000000 ]  - [   0.0000110300000000, -0.0004070100000000, -0.0000204300000000 ]  - [   0.0000141000000000,  0.0004040000000000,  0.0000262200000000 ]  - [  -0.0000029600000000,  0.0000013400000000,  0.0000603100000000 ]  - [   0.0000022300000000,  0.0000008100000000,  0.0000602400000000 ]  - [  -0.0000001000000000, -0.0000021300000000,  0.0000558500000000 ]  - [  -0.0000006800000000,  0.0000008100000000,  0.0000646700000000 ]  - [   0.0000003200000000,  0.0000131100000000, -0.0000212700000000 ]  - [  -0.0000001500000000, -0.0000125000000000, -0.0000049500000000 ]  - [   0.0000214200000000, -0.0000000700000000, -0.0000125200000000 ]  - [  -0.0000221000000000, -0.0000003300000000, -0.0000085100000000 ]  - [  -0.0000180500000000, -0.0000135500000000,  0.0000224300000000 ]  - [  -0.0000196500000000,  0.0000140900000000,  0.0000353200000000 ]  - [  -0.0000227100000000,  0.0000000600000000,  0.0000293800000000 ]  - [   0.0000051500000000, -0.0000008900000000,  0.0000249100000000 ]  - [   0.0000004200000000,  0.0000008300000000, -0.0000358200000000 ]  - [  -0.0000004400000000, -0.0000003300000000, -0.0000770800000000 ]  - [   0.0000007400000000, -0.0000004800000000, -0.0000556000000000 ]  - [   0.0000007300000000, -0.0000011800000000, -0.0000561400000000 ]  - [  -0.0002494600000000, -0.0002764400000000,  0.0022751300000000 ]  - [  -0.0003066000000000,  0.0002502300000000, -0.0023027300000000 ]  - 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