# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7217a24-0097-4c24-9011-97a54bcf959a/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 Mg2PtO4 / Imma (74) / materials id 33940](https://mdr.nims.go.jp/datasets/f889bdd2-5df4-49fa-b363-40345ee24c59) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.965999245000000, 3.073150350000000, 4.263269225000000 ] # a - [ 2.965999245000000, -3.073150350000000, 4.263269225000000 ] # b - [ 2.965999245000000, 3.073150350000000, -4.263269225000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.605932580000000, 0.855932580000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.394067420000000, 0.144067420000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: O # 5 coordinates: [ 0.248597340000000, 0.274499450000000, 0.525902110000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.248597340000000, 0.722695230000000, 0.974097890000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.241943100000000, 0.262598000000000, 0.979345100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.783252900000000, 0.262598000000000, 0.520654900000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.216747100000000, 0.737402000000000, 0.479345100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.751402660000000, 0.277304770000000, 0.025902110000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.758056900000000, 0.737402000000000, 0.020654900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.751402660000000, 0.725500550000000, 0.474097890000000 ] mass: 15.999400 - symbol: Pt # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.162699491744685, 0.117280887884813 ] # a* - [ 0.168577251273036, 0.000000000000000, 0.117280887884813 ] # b* - [ 0.168577251273036, 0.162699491744685, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.931998490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.146300700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.526538450000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.355932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.144067420000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.750000000000000, 0.855932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.644067420000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.275902110000000, 0.250000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.724097890000000, 0.250000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.479345100000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.020654900000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.479345100000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.775902110000000, 0.250000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.020654900000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.224097890000000, 0.250000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.775902110000000, 0.750000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.224097890000000, 0.750000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.979345100000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.520654900000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.979345100000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.275902110000000, 0.750000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.520654900000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.724097890000000, 0.750000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 16 - symbol: Pt # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26supercell: lattice: - [ 11.863996980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.292601400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.526538450000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.125000000000000, 0.355932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.125000000000000, 0.355932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.625000000000000, 0.355932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.625000000000000, 0.355932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.125000000000000, 0.144067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.125000000000000, 0.144067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.625000000000000, 0.144067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.625000000000000, 0.144067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.375000000000000, 0.855932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.375000000000000, 0.855932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.875000000000000, 0.855932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.875000000000000, 0.855932580000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.375000000000000, 0.644067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.375000000000000, 0.644067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.875000000000000, 0.644067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.875000000000000, 0.644067420000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.137951055000000, 0.125000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.637951055000000, 0.125000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.137951055000000, 0.625000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.637951055000000, 0.625000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.362048945000000, 0.125000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.862048945000000, 0.125000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.362048945000000, 0.625000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.862048945000000, 0.625000000000000, 0.998597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.239672550000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.239672550000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.739672550000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.739672550000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.010327450000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.010327450000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.510327450000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.510327450000000, 0.762598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.239672550000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.239672550000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.739672550000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.739672550000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.387951055000000, 0.125000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.887951055000000, 0.125000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.387951055000000, 0.625000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.887951055000000, 0.625000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.010327450000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.010327450000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.510327450000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.510327450000000, 0.737402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.112048945000000, 0.125000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.612048945000000, 0.125000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.112048945000000, 0.625000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.612048945000000, 0.625000000000000, 0.501402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.387951055000000, 0.375000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.887951055000000, 0.375000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.387951055000000, 0.875000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.887951055000000, 0.875000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.112048945000000, 0.375000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.612048945000000, 0.375000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.112048945000000, 0.875000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.612048945000000, 0.875000000000000, 0.498597340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.489672550000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.489672550000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.989672550000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.989672550000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.260327450000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.260327450000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.760327450000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.760327450000000, 0.262598000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.489672550000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.489672550000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.989672550000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.989672550000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.137951055000000, 0.375000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.637951055000000, 0.375000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.137951055000000, 0.875000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.637951055000000, 0.875000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.260327450000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.260327450000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.760327450000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.760327450000000, 0.237402000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.362048945000000, 0.375000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.862048945000000, 0.375000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.362048945000000, 0.875000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.862048945000000, 0.875000000000000, 0.001402660000000 ] mass: 15.999400 reduced_to: 61 - symbol: Pt # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101born_effective_charge:- # 1 (Mg) - [ 2.555903020000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.716294360000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.303094020000000 ]- # 2 (Mg) - [ 2.555903020000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.716294360000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.303094020000000 ]- # 3 (Mg) - [ 1.982110780000000, -0.000000000000000, 0.760816890000000 ] - [ 0.000000000000000, 1.964766650000000, -0.000000000000000 ] - [ 1.169913360000000, -0.000000000000000, 1.890413540000000 ]- # 4 (Mg) - [ 1.982110780000000, 0.000000000000000, -0.760816890000000 ] - [ 0.000000000000000, 1.964766650000000, 0.000000000000000 ] - [ -1.169913360000000, 0.000000000000000, 1.890413540000000 ]- # 5 (O) - [ -1.628245600000000, -0.000000000000000, 0.149903460000000 ] - [ -0.000000000000000, -2.414594410000000, 0.000000000000000 ] - [ -0.017084910000000, -0.000000000000000, -0.802525240000000 ]- # 6 (O) - [ -1.628245600000000, -0.000000000000000, -0.149903460000000 ] - 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