# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a93db0fa-4369-4877-b798-4d0459670429/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 Er2O3 / C2/m (12) / materials id 2460](https://mdr.nims.go.jp/datasets/a68bf02f-2f0b-40ef-9b8e-49150871f1e0) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.846677910000000, -1.711143970000000, 0.013686995000000 ] # a - [ 6.846677910000000, 1.711143970000000, 0.013686995000000 ] # b - [ -1.498443310000000, 0.000000000000000, 8.318256460000001 ] # c points: - symbol: O # 1 coordinates: [ 0.706703020000000, 0.706703020000000, 0.623395930000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.293296980000000, 0.293296980000000, 0.376604070000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.971144170000000, 0.971144170000000, 0.343674140000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.028855830000000, 0.028855830000000, 0.656325860000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.674728770000000, 0.674728770000000, 0.969575710000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.325271230000000, 0.325271230000000, 0.030424290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.371979420000000, 0.371979420000000, 0.717676580000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.628020580000000, 0.628020580000000, 0.282323420000000 ] mass: 15.999400 - symbol: Er # 10 coordinates: [ 0.532823460000000, 0.532823460000000, 0.813314670000000 ] mass: 167.259000 - symbol: Er # 11 coordinates: [ 0.467176540000000, 0.467176540000000, 0.186685330000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.809416860000000, 0.809416860000000, 0.862927690000000 ] mass: 167.259000 - symbol: Er # 13 coordinates: [ 0.190583140000000, 0.190583140000000, 0.137072310000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.864822010000000, 0.864822010000000, 0.513523590000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.135177990000000, 0.135177990000000, 0.486476410000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.073001828909638, -0.292202180977209, 0.013150484440271 ] # a* - [ 0.073001828909638, 0.292202180977209, 0.013150484440271 ] # b* - [ -0.000240236802528, 0.000000000000000, 0.120174224439629 ] # c*unit_cell: lattice: - [ 13.693355820000001, 0.000000000000000, 0.027373990000000 ] # a - [ 0.000000000000000, 3.422287940000000, 0.000000000000000 ] # b - [ -1.498443310000000, 0.000000000000000, 8.318256460000001 ] # c points: - symbol: O # 1 coordinates: [ 0.206703020000000, 0.500000000000000, 0.623395930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.293296980000000, 0.000000000000000, 0.376604070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.471144170000000, 0.500000000000000, 0.343674140000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.028855830000000, 0.000000000000000, 0.656325860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.174728770000000, 0.500000000000000, 0.969575710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.325271230000000, 0.000000000000000, 0.030424290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - 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symbol: Er # 26 coordinates: [ 0.967176540000000, 0.500000000000000, 0.186685330000000 ] mass: 167.259000 reduced_to: 20 - symbol: Er # 27 coordinates: [ 0.809416860000000, 0.000000000000000, 0.862927690000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 28 coordinates: [ 0.690583140000000, 0.500000000000000, 0.137072310000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 29 coordinates: [ 0.864822010000000, 0.000000000000000, 0.513523590000000 ] mass: 167.259000 reduced_to: 23 - symbol: Er # 30 coordinates: [ 0.635177990000000, 0.500000000000000, 0.486476410000000 ] mass: 167.259000 reduced_to: 24supercell: lattice: - [ 13.693355820000001, 0.000000000000000, 0.027373990000000 ] # a - [ 0.000000000000000, 10.266863819999999, 0.000000000000000 ] # b - [ -1.498443310000000, 0.000000000000000, 8.318256460000001 ] # c points: - symbol: O # 1 coordinates: [ 0.206703020000000, 0.166666666666667, 0.623395930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.206703020000000, 0.500000000000000, 0.623395930000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Er # 57 coordinates: [ 0.032823460000000, 0.833333333333333, 0.813314670000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 58 coordinates: [ 0.467176540000000, 0.000000000000000, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 59 coordinates: [ 0.467176540000000, 0.333333333333333, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 60 coordinates: [ 0.467176540000000, 0.666666666666667, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 61 coordinates: [ 0.309416860000000, 0.166666666666667, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 62 coordinates: [ 0.309416860000000, 0.500000000000000, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 63 coordinates: [ 0.309416860000000, 0.833333333333333, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 64 coordinates: [ 0.190583140000000, 0.000000000000000, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 65 coordinates: [ 0.190583140000000, 0.333333333333333, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 66 coordinates: [ 0.190583140000000, 0.666666666666667, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 67 coordinates: [ 0.364822010000000, 0.166666666666667, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 68 coordinates: [ 0.364822010000000, 0.500000000000000, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 69 coordinates: [ 0.364822010000000, 0.833333333333333, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 70 coordinates: [ 0.135177990000000, 0.000000000000000, 0.486476410000000 ] mass: 167.259000 reduced_to: 70 - symbol: Er # 71 coordinates: [ 0.135177990000000, 0.333333333333333, 0.486476410000000 ] mass: 167.259000 reduced_to: 70 - symbol: Er # 72 coordinates: [ 0.135177990000000, 0.666666666666667, 0.486476410000000 ] mass: 167.259000 reduced_to: 70 - symbol: Er # 73 coordinates: [ 0.532823460000000, 0.000000000000000, 0.813314670000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 74 coordinates: [ 0.532823460000000, 0.333333333333333, 0.813314670000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 75 coordinates: [ 0.532823460000000, 0.666666666666667, 0.813314670000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 76 coordinates: [ 0.967176540000000, 0.166666666666667, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 77 coordinates: [ 0.967176540000000, 0.500000000000000, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 78 coordinates: [ 0.967176540000000, 0.833333333333333, 0.186685330000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 79 coordinates: [ 0.809416860000000, 0.000000000000000, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 80 coordinates: [ 0.809416860000000, 0.333333333333333, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 81 coordinates: [ 0.809416860000000, 0.666666666666667, 0.862927690000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 82 coordinates: [ 0.690583140000000, 0.166666666666667, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 83 coordinates: [ 0.690583140000000, 0.500000000000000, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 84 coordinates: [ 0.690583140000000, 0.833333333333333, 0.137072310000000 ] mass: 167.259000 reduced_to: 64 - symbol: Er # 85 coordinates: [ 0.864822010000000, 0.000000000000000, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 86 coordinates: [ 0.864822010000000, 0.333333333333333, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 87 coordinates: [ 0.864822010000000, 0.666666666666667, 0.513523590000000 ] mass: 167.259000 reduced_to: 67 - symbol: Er # 88 coordinates: [ 0.635177990000000, 0.166666666666667, 0.486476410000000 ] mass: 167.259000 reduced_to: 70 - symbol: Er # 89 coordinates: [ 0.635177990000000, 0.500000000000000, 0.486476410000000 ] mass: 167.259000 reduced_to: 70 - symbol: Er # 90 coordinates: [ 0.635177990000000, 0.833333333333333, 0.486476410000000 ] mass: 167.259000 reduced_to: 70born_effective_charge:- # 1 (O) - [ -2.301598370000000, 0.000000000000000, -0.395115910000000 ] - [ 0.000000000000000, -2.425011810000000, -0.000000000000000 ] - [ -0.445345900000000, 0.000000000000000, -2.656889250000000 ]- # 2 (O) - [ -2.301598370000000, 0.000000000000000, -0.395115910000000 ] - [ 0.000000000000000, -2.425011810000000, -0.000000000000000 ] - [ -0.445345900000000, 0.000000000000000, -2.656889250000000 ]- # 3 (O) - [ -2.367375660000000, -0.000000000000000, 0.353917980000000 ] - [ 0.000000000000000, -2.563342890000000, 0.000000000000000 ] - [ 0.316467280000000, -0.000000000000000, -2.528269970000000 ]- # 4 (O) - [ -2.367375660000000, -0.000000000000000, 0.353917980000000 ] - [ 0.000000000000000, -2.563342890000000, 0.000000000000000 ] - [ 0.316467280000000, -0.000000000000000, -2.528269970000000 ]- # 5 (O) - [ -2.726538580000000, 0.000000000000000, -0.037462980000000 ] - [ -0.000000000000000, -2.265605920000000, -0.000000000000000 ] - [ -0.016805150000000, 0.000000000000000, -2.468445110000000 ]- # 6 (O) - [ -2.726538580000000, 0.000000000000000, -0.037462980000000 ] - [ -0.000000000000000, -2.265605920000000, -0.000000000000000 ] - [ -0.016805150000000, 0.000000000000000, -2.468445110000000 ]- # 7 (O) - [ -2.210786120000000, -0.000000000000000, 0.026279650000000 ] - [ 0.000000000000000, -2.785102290000000, 0.000000000000000 ] - [ 0.094443180000000, -0.000000000000000, -2.533266410000000 ]- # 8 (O) - [ -2.305783530000000, -0.000000000000000, -0.052687730000000 ] - [ 0.000000000000000, -2.690242860000000, -0.000000000000000 ] - [ -0.005108090000000, -0.000000000000000, -2.511052050000000 ]- # 9 (O) - [ -2.305783530000000, -0.000000000000000, -0.052687730000000 ] - [ 0.000000000000000, -2.690242860000000, -0.000000000000000 ] - [ -0.005108090000000, -0.000000000000000, -2.511052050000000 ]- # 10 (Er) - [ 3.641370210000000, -0.000000000000000, 0.319483700000000 ] - [ -0.000000000000000, 4.009069080000000, 0.000000000000000 ] - [ 0.315211930000000, 0.000000000000000, 3.719323820000000 ]- # 11 (Er) - [ 3.641370210000000, -0.000000000000000, 0.319483700000000 ] - [ -0.000000000000000, 4.009069080000000, 0.000000000000000 ] - 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