# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09396d88-30da-4d6c-9d3f-cf15e78bb58c/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 RbLu(SO4)2 / P2/c (13) / materials id 554774](https://mdr.nims.go.jp/datasets/65d8398e-ec81-41ed-b293-a921509d1538) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.783715640000000, 0.000000000000000, -0.001294300000000 ] # a - [ 0.000000000000000, 5.050792610000000, 0.000000000000000 ] # b - 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symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.813761620000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Lu # 3 coordinates: [ 0.500000000000000, 0.899779390000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 4 coordinates: [ 0.500000000000000, 0.100220610000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.711884290000000, 0.323310080000000, 0.156058320000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.711884290000000, 0.676689920000000, 0.656058320000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.288115710000000, 0.676689920000000, 0.843941680000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.288115710000000, 0.323310080000000, 0.343941680000000 ] mass: 32.065000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.329241990000000, 0.401984980000000, 0.798238170000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.855443590000000, 0.681122570000000, 0.575517730000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 20 coordinates: [ 0.670758010000000, 0.598015020000000, 0.201761830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.715606550000000, 0.149870340000000, 0.316348050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.284393450000000, 0.850129660000000, 0.683651950000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.670758010000000, 0.401984980000000, 0.701761830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.144556410000000, 0.681122570000000, 0.924482270000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 8.783715640000000, 0.000000000000000, -0.001294300000000 ] # a - [ 0.000000000000000, 10.101585220000000, 0.000000000000000 ] # b - [ -1.402339800000000, 0.000000000000000, 15.035005540000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.093119190000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.593119190000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.093119190000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.593119190000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.406880810000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.906880810000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.406880810000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.000000000000000, 0.906880810000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Lu # 9 coordinates: [ 0.500000000000000, 0.449889695000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.500000000000000, 0.949889695000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 11 coordinates: [ 0.500000000000000, 0.449889695000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 12 coordinates: [ 0.500000000000000, 0.949889695000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 13 coordinates: [ 0.500000000000000, 0.050110305000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.500000000000000, 0.550110305000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.500000000000000, 0.050110305000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.500000000000000, 0.550110305000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.711884290000000, 0.161655040000000, 0.078029160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.711884290000000, 0.661655040000000, 0.078029160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.711884290000000, 0.161655040000000, 0.578029160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.711884290000000, 0.661655040000000, 0.578029160000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: O # 57 coordinates: [ 0.855443590000000, 0.159438715000000, 0.037758865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.855443590000000, 0.659438715000000, 0.037758865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.855443590000000, 0.159438715000000, 0.537758865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.855443590000000, 0.659438715000000, 0.537758865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.715606550000000, 0.425064830000000, 0.408174025000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.715606550000000, 0.925064830000000, 0.408174025000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.715606550000000, 0.425064830000000, 0.908174025000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.715606550000000, 0.925064830000000, 0.908174025000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.329241990000000, 0.299007510000000, 0.149119085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.329241990000000, 0.799007510000000, 0.149119085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.329241990000000, 0.299007510000000, 0.649119085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.329241990000000, 0.799007510000000, 0.649119085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.420349960000000, 0.397513450000000, 0.481046160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.420349960000000, 0.897513450000000, 0.481046160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.420349960000000, 0.397513450000000, 0.981046160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.420349960000000, 0.897513450000000, 0.981046160000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.579650040000000, 0.102486550000000, 0.018953840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.579650040000000, 0.602486550000000, 0.018953840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.579650040000000, 0.102486550000000, 0.518953840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.579650040000000, 0.602486550000000, 0.518953840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.670758010000000, 0.299007510000000, 0.100880915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.670758010000000, 0.799007510000000, 0.100880915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.670758010000000, 0.299007510000000, 0.600880915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.670758010000000, 0.799007510000000, 0.600880915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.715606550000000, 0.074935170000000, 0.158174025000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.715606550000000, 0.574935170000000, 0.158174025000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.715606550000000, 0.074935170000000, 0.658174025000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.715606550000000, 0.574935170000000, 0.658174025000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.284393450000000, 0.425064830000000, 0.341825975000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.284393450000000, 0.925064830000000, 0.341825975000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.284393450000000, 0.425064830000000, 0.841825975000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.284393450000000, 0.925064830000000, 0.841825975000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.670758010000000, 0.200992490000000, 0.350880915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.670758010000000, 0.700992490000000, 0.350880915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.670758010000000, 0.200992490000000, 0.850880915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.670758010000000, 0.700992490000000, 0.850880915000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.144556410000000, 0.340561285000000, 0.462241135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.144556410000000, 0.840561285000000, 0.462241135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.144556410000000, 0.340561285000000, 0.962241135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.144556410000000, 0.840561285000000, 0.962241135000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Rb) - [ 1.603012420000000, 0.000000000000000, -0.049225800000000 ] - [ 0.000000000000000, 1.265986710000000, 0.000000000000000 ] - [ 0.036537230000000, 0.000000000000000, 1.155283400000000 ]- # 2 (Rb) - [ 1.603012420000000, 0.000000000000000, -0.049225800000000 ] - [ 0.000000000000000, 1.265986710000000, 0.000000000000000 ] - [ 0.036537230000000, 0.000000000000000, 1.155283400000000 ]- # 3 (Lu) - [ 3.295946660000000, 0.000000000000000, 0.008309530000000 ] - [ 0.000000000000000, 4.341195670000000, 0.000000000000000 ] - [ -0.497929130000000, 0.000000000000000, 3.713417380000000 ]- # 4 (Lu) - [ 3.295946660000000, 0.000000000000000, 0.008309530000000 ] - [ 0.000000000000000, 4.341195670000000, 0.000000000000000 ] - [ -0.497929130000000, 0.000000000000000, 3.713417380000000 ]- # 5 (S) - [ 3.388413830000000, 0.009060920000000, -0.311018060000000 ] - [ 0.203864320000000, 4.009904170000000, 0.024384370000000 ] - [ 0.061107450000000, 0.232023010000000, 3.047733190000000 ]- # 6 (S) - [ 3.388413830000000, -0.009060920000000, -0.311018060000000 ] - [ -0.203864320000000, 4.009904170000000, -0.024384370000000 ] - [ 0.061107450000000, -0.232023010000000, 3.047733190000000 ]- # 7 (S) - [ 3.388413830000000, 0.009060920000000, -0.311018060000000 ] - [ 0.203864320000000, 4.009904170000000, 0.024384370000000 ] - [ 0.061107450000000, 0.232023010000000, 3.047733190000000 ]- # 8 (S) - [ 3.388413830000000, -0.009060920000000, -0.311018060000000 ] - [ -0.203864320000000, 4.009904170000000, -0.024384370000000 ] - [ 0.061107450000000, -0.232023010000000, 3.047733190000000 ]- # 9 (O) - 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