# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da006386-f152-402c-a8c1-d291d53e3f28/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 Ba17Er16Zn8Pt4O57 / I4/m (87) / materials id 561249](https://mdr.nims.go.jp/datasets/cdf4aee7-8b69-4e80-b96d-c032a2176972) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.111787020000000, 0.724543600000000, 0.836330620000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.932203980000000, 0.442136860000000, 0.374340840000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.888212980000000, 0.275456400000000, 0.163669380000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.657403510000000, 0.649410600000000, 0.306814110000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.067796020000000, 0.557863140000000, 0.625659160000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.649410600000000, 0.342596490000000, 0.992007090000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.731984940000000, 0.188743550000000, 0.920728490000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.724543600000000, 0.888212980000000, 0.612756580000000 ] mass: 137.327000 - symbol: Er # 18 coordinates: [ 0.493871290000000, 0.749237670000000, 0.243108960000000 ] mass: 167.259000 - symbol: Er # 19 coordinates: [ 0.511992110000000, 0.400554840000000, 0.912546950000000 ] mass: 167.259000 - symbol: Er # 20 coordinates: [ 0.749237670000000, 0.506128710000000, 0.255366380000000 ] mass: 167.259000 - symbol: Er # 21 coordinates: [ 0.950452890000000, 0.674427270000000, 0.624880160000000 ] mass: 167.259000 - symbol: Er # 22 coordinates: [ 0.674427270000000, 0.049547110000000, 0.723974380000000 ] mass: 167.259000 - symbol: Er # 23 coordinates: [ 0.400554840000000, 0.488007890000000, 0.888562730000000 ] mass: 167.259000 - symbol: Er # 24 coordinates: [ 0.250762330000000, 0.493871290000000, 0.744633620000000 ] mass: 167.259000 - symbol: Er # 25 coordinates: [ 0.171691830000000, 0.947865430000000, 0.119557260000000 ] mass: 167.259000 - symbol: Er # 26 coordinates: [ 0.325572730000000, 0.950452890000000, 0.276025620000000 ] mass: 167.259000 - symbol: Er # 27 coordinates: [ 0.506128710000000, 0.250762330000000, 0.756891040000000 ] mass: 167.259000 - symbol: Er # 28 coordinates: [ 0.828308170000000, 0.052134570000000, 0.880442740000000 ] mass: 167.259000 - symbol: Er # 29 coordinates: [ 0.049547110000000, 0.325572730000000, 0.375119840000000 ] mass: 167.259000 - symbol: Er # 30 coordinates: [ 0.052134570000000, 0.171691830000000, 0.223826400000000 ] mass: 167.259000 - symbol: Er # 31 coordinates: [ 0.488007890000000, 0.599445160000000, 0.087453050000000 ] mass: 167.259000 - symbol: Er # 32 coordinates: [ 0.599445160000000, 0.511992110000000, 0.111437270000000 ] mass: 167.259000 - symbol: Er # 33 coordinates: [ 0.947865430000000, 0.828308170000000, 0.776173600000000 ] mass: 167.259000 - symbol: Zn # 34 coordinates: [ 0.379532490000000, 0.211948970000000, 0.591481460000000 ] mass: 65.380000 - symbol: Zn # 35 coordinates: [ 0.867376770000000, 0.924847060000000, 0.792223830000000 ] mass: 65.380000 - symbol: Zn # 36 coordinates: [ 0.924847060000000, 0.132623230000000, 0.057470290000000 ] mass: 65.380000 - symbol: Zn # 37 coordinates: [ 0.132623230000000, 0.075152940000000, 0.207776170000000 ] mass: 65.380000 - symbol: Zn # 38 coordinates: [ 0.620467510000000, 0.788051030000000, 0.408518540000000 ] mass: 65.380000 - symbol: Zn # 39 coordinates: [ 0.075152940000000, 0.867376770000000, 0.942529710000000 ] mass: 65.380000 - symbol: Zn # 40 coordinates: [ 0.788051030000000, 0.379532490000000, 0.167583520000000 ] mass: 65.380000 - symbol: Zn # 41 coordinates: [ 0.211948970000000, 0.620467510000000, 0.832416480000000 ] mass: 65.380000 - symbol: Pt # 42 coordinates: [ 0.582827210000000, 0.144314150000000, 0.727141360000000 ] mass: 195.084000 - symbol: Pt # 43 coordinates: [ 0.144314150000000, 0.417172790000000, 0.561486940000000 ] mass: 195.084000 - symbol: Pt # 44 coordinates: [ 0.855685850000000, 0.582827210000000, 0.438513060000000 ] mass: 195.084000 - symbol: Pt # 45 coordinates: [ 0.417172790000000, 0.855685850000000, 0.272858640000000 ] mass: 195.084000 - symbol: O # 46 coordinates: [ 0.186431270000000, 0.161619460000000, 0.845831410000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.632667590000000, 0.400496190000000, 0.521216780000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.494759990000000, 0.176342920000000, 0.175641530000000 ] mass: 15.999400 - 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symbol: O # 79 coordinates: [ 0.599503810000000, 0.120720590000000, 0.232171400000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.158220080000000, 0.157596900000000, 0.315816980000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.111450810000000, 0.632667590000000, 0.232171400000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.222004290000000, 0.425512590000000, 0.148082400000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.701221470000000, 0.760665250000000, 0.461886720000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.231578110000000, 0.392586040000000, 0.624164150000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.719777830000000, 0.074100280000000, 0.311157890000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.925899720000000, 0.237057610000000, 0.645677550000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.157596900000000, 0.841779920000000, 0.999376820000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.838380540000000, 0.684211950000000, 0.024811810000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.367332410000000, 0.599503810000000, 0.478783220000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.074100280000000, 0.762942390000000, 0.354322450000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.434528140000000, 0.945414910000000, 0.379943050000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.408619940000000, 0.719777830000000, 0.645677550000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.926078110000000, 0.777995710000000, 0.203508300000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.073921890000000, 0.222004290000000, 0.796491700000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.762942390000000, 0.408619940000000, 0.688842110000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.607413960000000, 0.231578110000000, 0.838992070000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.777995710000000, 0.574487410000000, 0.851917600000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.945414910000000, 0.565471860000000, 0.510886770000000 ] mass: 15.999400 - symbol: O # 99 coordinates: [ 0.239334750000000, 0.701221470000000, 0.940556220000000 ] mass: 15.999400 - symbol: O # 100 coordinates: [ 0.823657080000000, 0.999298610000000, 0.318417070000000 ] mass: 15.999400 - symbol: O # 101 coordinates: [ 0.574487410000000, 0.722569810000000, 0.796491700000000 ] mass: 15.999400 - symbol: O # 102 coordinates: [ 0.760665250000000, 0.298778530000000, 0.059443780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000038949, 0.044130188060033, 0.176658874173063 ] # a* - [ 0.044130188060033, -0.000000000038949, 0.176658874173063 ] # b* - [ 0.044130188098982, 0.044130188021083, 0.000000000000000 ] # c*unit_cell: lattice: - [ 22.660225210000000, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 22.660225210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.660627040000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.731984940000000, 0.811256450000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.268015060000000, 0.188743550000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.311256450000000, 0.768015060000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.432203980000000, 0.057863140000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.567796020000000, 0.942136860000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.611787020000000, 0.775456400000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.157403510000000, 0.850589400000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.350589400000000, 0.342596490000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.724543600000000, 0.111787020000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.442136860000000, 0.932203980000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.275456400000000, 0.888212980000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.649410600000000, 0.657403510000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.557863140000000, 0.067796020000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.842596490000000, 0.149410600000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.688743550000000, 0.231984940000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.388212980000000, 0.224543600000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.231984940000000, 0.311256450000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.768015060000000, 0.688743550000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 20 coordinates: [ 0.811256450000000, 0.268015060000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 21 coordinates: [ 0.932203980000000, 0.557863140000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 22 coordinates: [ 0.067796020000000, 0.442136860000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 23 coordinates: [ 0.111787020000000, 0.275456400000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 24 coordinates: [ 0.657403510000000, 0.350589400000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 25 coordinates: [ 0.850589400000000, 0.842596490000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 26 coordinates: [ 0.224543600000000, 0.611787020000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 27 coordinates: [ 0.942136860000000, 0.432203980000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 28 coordinates: [ 0.775456400000000, 0.388212980000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 29 coordinates: [ 0.149410600000000, 0.157403510000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 30 coordinates: [ 0.057863140000000, 0.567796020000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 31 coordinates: [ 0.342596490000000, 0.649410600000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 33 coordinates: [ 0.188743550000000, 0.731984940000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 34 coordinates: [ 0.888212980000000, 0.724543600000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Er # 35 coordinates: [ 0.249237670000000, 0.993871290000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 35 - symbol: Er # 36 coordinates: [ 0.900554840000000, 0.011992110000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 36 - symbol: Er # 37 coordinates: [ 0.506128710000000, 0.749237670000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 38 coordinates: [ 0.674427270000000, 0.950452890000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 38 - symbol: Er # 39 coordinates: [ 0.549547110000000, 0.174427270000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 39 - symbol: Er # 40 coordinates: [ 0.488007890000000, 0.400554840000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 40 - symbol: Er # 41 coordinates: [ 0.493871290000000, 0.250762330000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 42 coordinates: [ 0.447865430000000, 0.671691830000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 42 - symbol: Er # 43 coordinates: [ 0.450452890000000, 0.825572730000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 44 coordinates: [ 0.750762330000000, 0.006128710000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 44 - symbol: Er # 45 coordinates: [ 0.552134570000000, 0.328308170000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 45 - symbol: Er # 46 coordinates: [ 0.325572730000000, 0.049547110000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 47 coordinates: [ 0.171691830000000, 0.052134570000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 47 - symbol: Er # 48 coordinates: [ 0.099445160000000, 0.988007890000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 48 - symbol: Er # 49 coordinates: [ 0.511992110000000, 0.599445160000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 50 coordinates: [ 0.828308170000000, 0.947865430000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 50 - symbol: Er # 51 coordinates: [ 0.749237670000000, 0.493871290000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 35 - symbol: Er # 52 coordinates: [ 0.400554840000000, 0.511992110000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 36 - symbol: Er # 53 coordinates: [ 0.006128710000000, 0.249237670000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 37 - symbol: Er # 54 coordinates: [ 0.174427270000000, 0.450452890000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 38 - symbol: Er # 55 coordinates: [ 0.049547110000000, 0.674427270000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 39 - symbol: Er # 56 coordinates: [ 0.988007890000000, 0.900554840000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 40 - symbol: Er # 57 coordinates: [ 0.993871290000000, 0.750762330000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 58 coordinates: [ 0.947865430000000, 0.171691830000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 42 - symbol: Er # 59 coordinates: [ 0.950452890000000, 0.325572730000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 60 coordinates: [ 0.250762330000000, 0.506128710000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 44 - symbol: Er # 61 coordinates: [ 0.052134570000000, 0.828308170000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 45 - symbol: Er # 62 coordinates: [ 0.825572730000000, 0.549547110000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 46 - symbol: Er # 63 coordinates: [ 0.671691830000000, 0.552134570000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 47 - symbol: Er # 64 coordinates: [ 0.599445160000000, 0.488007890000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 48 - symbol: Er # 65 coordinates: [ 0.011992110000000, 0.099445160000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 66 coordinates: [ 0.328308170000000, 0.447865430000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 50 - symbol: Zn # 67 coordinates: [ 0.711948970000000, 0.879532490000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 67 - symbol: Zn # 68 coordinates: [ 0.424847060000000, 0.367376770000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 68 - symbol: Zn # 69 coordinates: [ 0.132623230000000, 0.924847060000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.575152940000000, 0.632623230000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 70 - symbol: Zn # 71 coordinates: [ 0.288051030000000, 0.120467510000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 71 - symbol: Zn # 72 coordinates: [ 0.867376770000000, 0.075152940000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 72 - symbol: Zn # 73 coordinates: [ 0.379532490000000, 0.788051030000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - 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