# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54d63062-3d4d-4104-b182-da8a4ea52ac9/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 NdInO3 / Pnma (62) / materials id 755138](https://mdr.nims.go.jp/datasets/cde76374-5e58-45f3-bfd9-645560bc80eb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.929504360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.153786800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.611354290000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.064368570000000, 0.250000000000000, 0.978567970000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.435631430000000, 0.750000000000000, 0.478567970000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.564368570000000, 0.250000000000000, 0.521432030000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.935631430000000, 0.750000000000000, 0.021432030000000 ] mass: 144.242000 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: O # 9 coordinates: [ 0.053878340000000, 0.750000000000000, 0.627409990000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.195034270000000, 0.566226400000000, 0.191564080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.195034270000000, 0.933773600000000, 0.191564080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.304965730000000, 0.066226400000000, 0.691564080000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.304965730000000, 0.433773600000000, 0.691564080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.446121660000000, 0.250000000000000, 0.127409990000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.553878340000000, 0.750000000000000, 0.872590010000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.695034270000000, 0.933773600000000, 0.308435920000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.695034270000000, 0.566226400000000, 0.308435920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.804965730000000, 0.066226400000000, 0.808435920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.804965730000000, 0.433773600000000, 0.808435920000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.946121660000000, 0.250000000000000, 0.372590010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.168648159995619, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122642402178090, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178210098368250 ] # c*unit_cell: lattice: - [ 5.929504360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.153786800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.611354290000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.064368570000000, 0.250000000000000, 0.978567970000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.435631430000000, 0.750000000000000, 0.478567970000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.564368570000000, 0.250000000000000, 0.521432030000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.935631430000000, 0.750000000000000, 0.021432030000000 ] mass: 144.242000 reduced_to: 4 - 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symbol: O # 14 coordinates: [ 0.446121660000000, 0.250000000000000, 0.127409990000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.553878340000000, 0.750000000000000, 0.872590010000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.695034270000000, 0.933773600000000, 0.308435920000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.695034270000000, 0.566226400000000, 0.308435920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.804965730000000, 0.066226400000000, 0.808435920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.804965730000000, 0.433773600000000, 0.808435920000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.946121660000000, 0.250000000000000, 0.372590010000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.859008720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.153786800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.222708580000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.032184285000000, 0.250000000000000, 0.489283985000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.532184285000000, 0.250000000000000, 0.489283985000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.032184285000000, 0.250000000000000, 0.989283985000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.532184285000000, 0.250000000000000, 0.989283985000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.217815715000000, 0.750000000000000, 0.239283985000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.717815715000000, 0.750000000000000, 0.239283985000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.217815715000000, 0.750000000000000, 0.739283985000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 8 coordinates: [ 0.717815715000000, 0.750000000000000, 0.739283985000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 9 coordinates: [ 0.282184285000000, 0.250000000000000, 0.260716015000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.782184285000000, 0.250000000000000, 0.260716015000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.282184285000000, 0.250000000000000, 0.760716015000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 12 coordinates: [ 0.782184285000000, 0.250000000000000, 0.760716015000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 13 coordinates: [ 0.467815715000000, 0.750000000000000, 0.010716015000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.967815715000000, 0.750000000000000, 0.010716015000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 15 coordinates: [ 0.467815715000000, 0.750000000000000, 0.510716015000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.967815715000000, 0.750000000000000, 0.510716015000000 ] mass: 144.242000 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - 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symbol: O # 37 coordinates: [ 0.097517135000000, 0.566226400000000, 0.095782040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.597517135000000, 0.566226400000000, 0.095782040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.097517135000000, 0.566226400000000, 0.595782040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.597517135000000, 0.566226400000000, 0.595782040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.097517135000000, 0.933773600000000, 0.095782040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.597517135000000, 0.933773600000000, 0.095782040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.097517135000000, 0.933773600000000, 0.595782040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.597517135000000, 0.933773600000000, 0.595782040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.152482865000000, 0.066226400000000, 0.345782040000000 ] mass: 15.999400 reduced_to: 45 - 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symbol: O # 64 coordinates: [ 0.847517135000000, 0.933773600000000, 0.654217960000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.347517135000000, 0.566226400000000, 0.154217960000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847517135000000, 0.566226400000000, 0.154217960000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.347517135000000, 0.566226400000000, 0.654217960000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.847517135000000, 0.566226400000000, 0.654217960000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.402482865000000, 0.066226400000000, 0.404217960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.902482865000000, 0.066226400000000, 0.404217960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.402482865000000, 0.066226400000000, 0.904217960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.902482865000000, 0.066226400000000, 0.904217960000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.402482865000000, 0.433773600000000, 0.404217960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.902482865000000, 0.433773600000000, 0.404217960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.402482865000000, 0.433773600000000, 0.904217960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.902482865000000, 0.433773600000000, 0.904217960000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.473060830000000, 0.250000000000000, 0.186295005000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.973060830000000, 0.250000000000000, 0.186295005000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.473060830000000, 0.250000000000000, 0.686295005000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.973060830000000, 0.250000000000000, 0.686295005000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Nd) - [ 4.184769860000000, 0.000000000000000, 0.120033430000000 ] - [ 0.000000000000000, 3.527114470000000, 0.000000000000000 ] - [ 0.247804750000000, 0.000000000000000, 4.161276590000000 ]- # 2 (Nd) - [ 4.184769860000000, 0.000000000000000, -0.120033430000000 ] - [ 0.000000000000000, 3.527114470000000, 0.000000000000000 ] - [ -0.247804750000000, 0.000000000000000, 4.161276590000000 ]- # 3 (Nd) - [ 4.184769860000000, 0.000000000000000, -0.120033430000000 ] - [ 0.000000000000000, 3.527114470000000, 0.000000000000000 ] - [ -0.247804750000000, 0.000000000000000, 4.161276590000000 ]- # 4 (Nd) - [ 4.184769860000000, 0.000000000000000, 0.120033430000000 ] - [ 0.000000000000000, 3.527114470000000, 0.000000000000000 ] - [ 0.247804750000000, 0.000000000000000, 4.161276590000000 ]- # 5 (In) - [ 3.371966760000000, -0.102333660000000, 0.094742330000000 ] - [ -0.082834230000000, 3.325315830000000, -0.002090330000000 ] - [ 0.148614280000000, 0.154403780000000, 3.278470920000000 ]- # 6 (In) - [ 3.371966760000000, 0.102333660000000, 0.094742330000000 ] - [ 0.082834230000000, 3.325315830000000, 0.002090330000000 ] - [ 0.148614280000000, -0.154403780000000, 3.278470920000000 ]- # 7 (In) - [ 3.371966760000000, -0.102333660000000, -0.094742330000000 ] - [ -0.082834230000000, 3.325315830000000, 0.002090330000000 ] - [ -0.148614280000000, -0.154403780000000, 3.278470920000000 ]- # 8 (In) - [ 3.371966760000000, 0.102333660000000, -0.094742330000000 ] - [ 0.082834230000000, 3.325315830000000, -0.002090330000000 ] - [ -0.148614280000000, 0.154403780000000, 3.278470920000000 ]- # 9 (O) - [ -2.234541320000000, 0.000000000000000, 0.534666110000000 ] - [ 0.000000000000000, -2.405998440000000, 0.000000000000000 ] - [ 0.506665170000000, 0.000000000000000, -2.723769420000000 ]- # 10 (O) - [ -2.661097650000000, 0.190240110000000, 0.036576130000000 ] - [ 0.257277780000000, -2.223215930000000, -0.044347420000000 ] - [ 0.009730790000000, -0.059891390000000, -2.357989050000000 ]- # 11 (O) - [ -2.661097650000000, -0.190240110000000, 0.036576130000000 ] - [ -0.257277780000000, -2.223215930000000, 0.044347420000000 ] - [ 0.009730790000000, 0.059891390000000, -2.357989050000000 ]- # 12 (O) - [ -2.661097650000000, -0.190240110000000, -0.036576130000000 ] - [ -0.257277780000000, -2.223215930000000, -0.044347420000000 ] - [ -0.009730790000000, -0.059891390000000, -2.357989050000000 ]- # 13 (O) - [ -2.661097650000000, 0.190240110000000, -0.036576130000000 ] - [ 0.257277780000000, -2.223215930000000, 0.044347420000000 ] - [ -0.009730790000000, 0.059891390000000, -2.357989050000000 ]- # 14 (O) - [ -2.234541320000000, 0.000000000000000, -0.534666110000000 ] - [ 0.000000000000000, -2.405998440000000, 0.000000000000000 ] - [ -0.506665170000000, 0.000000000000000, -2.723769420000000 ]- # 15 (O) - [ -2.234541320000000, 0.000000000000000, -0.534666110000000 ] - [ 0.000000000000000, -2.405998440000000, 0.000000000000000 ] - [ -0.506665170000000, 0.000000000000000, -2.723769420000000 ]- # 16 (O) - [ -2.661097650000000, -0.190240110000000, -0.036576130000000 ] - [ -0.257277780000000, -2.223215930000000, -0.044347420000000 ] - [ -0.009730790000000, -0.059891390000000, -2.357989050000000 ]- # 17 (O) - [ -2.661097650000000, 0.190240110000000, -0.036576130000000 ] - [ 0.257277780000000, -2.223215930000000, 0.044347420000000 ] - [ -0.009730790000000, 0.059891390000000, -2.357989050000000 ]- # 18 (O) - [ -2.661097650000000, -0.190240110000000, 0.036576130000000 ] - [ -0.257277780000000, -2.223215930000000, 0.044347420000000 ] - [ 0.009730790000000, 0.059891390000000, -2.357989050000000 ]- # 19 (O) - [ -2.661097650000000, 0.190240110000000, 0.036576130000000 ] - [ 0.257277780000000, -2.223215930000000, -0.044347420000000 ] - [ 0.009730790000000, -0.059891390000000, -2.357989050000000 ]- # 20 (O) - [ -2.234541320000000, 0.000000000000000, 0.534666110000000 ] - [ 0.000000000000000, -2.405998440000000, 0.000000000000000 ] - [ 0.506665170000000, 0.000000000000000, -2.723769420000000 ]dielectric_constant: - [ 4.925094310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.692900220000000, 0.000000000000000 ] - 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