# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccc26542-e3b0-4348-8251-1033698c2851/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 Ba3Er4O9 / R3 (146) / materials id 14853](https://mdr.nims.go.jp/datasets/5b80a380-267a-4f36-8797-9435bab13bb1)

## 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: "R3"  number: 146  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:  - [     3.008995996666670,     1.737245016666665,     8.349519796666659 ] # a  - [    -3.008996303333330,     1.737244466666665,     8.349519796666659 ] # b  - [     0.000000306666670,    -3.474489483333335,     8.349519796666659 ] # c  points:  - symbol: O  # 1    coordinates: [  0.958731250000000,  0.424161470000001,  0.535460530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.535460530000000,  0.958731250000001,  0.424161470000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.424161470000000,  0.535460530000001,  0.958731250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.872842580000000,  0.305076490000000,  0.403348390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.403348390000000,  0.872842570000001,  0.305076500000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.305076500000000,  0.403348380000001,  0.872842580000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.861129300000000,  0.417984040000000,  0.972338350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.417984040000000,  0.972338350000000,  0.861129300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.972338350000000,  0.861129300000000,  0.417984040000000 ]    mass: 15.999400  - symbol: Ba # 10    coordinates: [  0.999457510000000,  0.999457500000001,  0.999457510000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.835059580000000,  0.835059570000000,  0.835059580000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.419938100000000,  0.419938110000000,  0.419938100000000 ]    mass: 137.327000  - symbol: Er # 13    coordinates: [  0.574201910000000,  0.574201920000001,  0.574201910000000 ]    mass: 167.259000  - symbol: Er # 14    coordinates: [  0.135127170000000,  0.135127170000000,  0.135127170000000 ]    mass: 167.259000  - symbol: Er # 15    coordinates: [  0.260108810000000,  0.260108810000001,  0.260108810000000 ]    mass: 167.259000  - symbol: Er # 16    coordinates: [  0.698834490000000,  0.698834480000000,  0.698834490000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.166168366023740,     0.095937370336157,     0.039922455596358 ] # a*  - [    -0.166168383559669,     0.095937341003329,     0.039922455596358 ] # b*  - [     0.000000017535930,    -0.191874711339485,     0.039922455596358 ] # c*unit_cell:  lattice:  - [     6.017992300000000,     0.000000550000000,     0.000000000000000 ] # a  - [    -3.008996610000000,     5.211733950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.048559390000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.652613500000000,  0.770657220000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.229342780000000,  0.881956280000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.118043720000000,  0.347386500000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.679086760000000,  0.790407430000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.209592570000000,  0.888679320000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.111320680000000,  0.320913240000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.777312070000000,  0.111478880000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.334166810000000,  0.222687930000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.888521120000000,  0.665833190000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.319280170000000,  0.103990550000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.896009450000000,  0.215289620000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.784710380000000,  0.680719830000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.345753430000000,  0.123740770000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.876259230000000,  0.222012650000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.777987350000000,  0.654246570000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.443978740000000,  0.444812210000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.000833480000000,  0.556021260000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.555187790000000,  0.999166520000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.985946830000000,  0.437323880000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.562676120000000,  0.548622950000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.451377050000000,  0.014053170000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.012420100000000,  0.457074100000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.542925900000000,  0.555345980000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.444654020000000,  0.987579900000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.110645400000000,  0.778145550000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.667500140000000,  0.889354600000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.221854450000000,  0.332499860000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.332790840000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.168392910000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.086604770000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.666124170000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.501726250000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.419938110000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.999457510000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.835059580000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.753271440000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Er # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.240868580000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.135127170000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.260108810000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.032167820000000 ]    mass: 167.259000    reduced_to: 40  - symbol: Er # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.574201920000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.468460510000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.593442140000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.365501160000000 ]    mass: 167.259000    reduced_to: 40  - symbol: Er # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.907535250000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.801793840000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.926775470000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.698834490000000 ]    mass: 167.259000    reduced_to: 40supercell:  lattice:  - [     6.017992300000000,     0.000000550000000,     0.000000000000000 ] # a  - [    -3.008996610000000,     5.211733950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.048559390000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.652613500000000,  0.770657220000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.229342780000000,  0.881956280000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.118043720000000,  0.347386500000000,  0.306117750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.679086760000000,  0.790407430000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.209592570000000,  0.888679320000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.111320680000000,  0.320913240000000,  0.193755820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.777312070000000,  0.111478880000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.334166810000000,  0.222687930000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.888521120000000,  0.665833190000000,  0.083817230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.319280170000000,  0.103990550000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.896009450000000,  0.215289620000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.784710380000000,  0.680719830000000,  0.639451080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.345753430000000,  0.123740770000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.876259230000000,  0.222012650000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.777987350000000,  0.654246570000000,  0.527089150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.443978740000000,  0.444812210000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.000833480000000,  0.556021260000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.555187790000000,  0.999166520000000,  0.417150560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.985946830000000,  0.437323880000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.562676120000000,  0.548622950000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.451377050000000,  0.014053170000000,  0.972784420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.012420100000000,  0.457074100000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.542925900000000,  0.555345980000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.444654020000000,  0.987579900000000,  0.860422490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.110645400000000,  0.778145550000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.667500140000000,  0.889354600000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.221854450000000,  0.332499860000000,  0.750483890000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.332790840000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.168392910000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.086604770000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.666124170000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.501726250000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.419938110000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.999457510000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.835059580000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.753271440000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Er # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.240868580000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.135127170000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.260108810000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.032167820000000 ]    mass: 167.259000    reduced_to: 40  - symbol: Er # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.574201920000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.468460510000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.593442140000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.365501160000000 ]    mass: 167.259000    reduced_to: 40  - symbol: Er # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.907535250000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.801793840000000 ]    mass: 167.259000    reduced_to: 38  - symbol: Er # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.926775470000000 ]    mass: 167.259000    reduced_to: 39  - symbol: Er # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.698834490000000 ]    mass: 167.259000    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000009139261,  0.0000000000000000 ]  forces:  - [  -0.0989137400000000, -0.0392251800000000,  0.0376454500000000 ]  - [   0.0317865100000000, -0.0032079300000000,  0.0034726800000000 ]  - [   0.0062165800000000,  0.0179913200000000,  0.0050795800000000 ]  - [  -0.0063180000000000, -0.0001690900000000, -0.0013922900000000 ]  - [   0.0069666600000000, -0.0056888500000000, -0.0004695200000000 ]  - [  -0.0025307400000000,  0.0104302500000000, -0.0015956800000000 ]  - [   0.0000080700000000,  0.0003330200000000, -0.0005547000000000 ]  - [   0.0002793700000000, -0.0001324000000000, -0.0003923000000000 ]  - [  -0.0003129300000000, -0.0000803700000000, -0.0002838400000000 ]  - [  -0.0003108900000000, -0.0001573500000000, -0.0000293800000000 ]  - [   0.0002919700000000, -0.0001943100000000, -0.0000297800000000 ]  - [   0.0000083800000000,  0.0003517200000000, -0.0000450900000000 ]  - [   0.0005934400000000, -0.0000758400000000, -0.0006418800000000 ]  - [  -0.0000460600000000,  0.0003780700000000, -0.0005109000000000 ]  - [  -0.0002213400000000, -0.0001866600000000, -0.0006412200000000 ]  - [  -0.0027039900000000,  0.0019524000000000, -0.0002891900000000 ]  - [   0.0117039600000000,  0.0026598200000000, -0.0049904400000000 ]  - [  -0.0003731800000000, -0.0042666100000000, -0.0015872600000000 ]  - [  -0.0003102000000000, -0.0001493200000000, -0.0000329000000000 ]  - [   0.0002908300000000, -0.0001891400000000, -0.0000315300000000 ]  - [   0.0000194100000000,  0.0003513000000000, -0.0000292100000000 ]  - [   0.0001054300000000, -0.0002989300000000, -0.0005129800000000 ]  - 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