# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d80abb3-377a-46da-994e-79b9e6d913ad/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 Li2CeP2 / P-3m1 (164) / materials id 9912](https://mdr.nims.go.jp/datasets/5d115094-138c-4f0e-8b42-dcf239d16c37) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.115379989999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.057689990000000, 3.564023620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.556118800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.377111700000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.622888300000000 ] mass: 6.941000 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.770333780000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.229666220000000 ] mass: 30.973762 - symbol: Ce # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reciprocal_lattice: # without 2pi - [ 0.242990927309242, 0.140290876855930, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.280581754393648, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152529267773488 ] # c*unit_cell: lattice: - [ 4.115379990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.057689990000000, 3.564023620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.556118800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.377111700000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.622888300000000 ] mass: 6.941000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.770333780000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.229666220000000 ] mass: 30.973762 reduced_to: 4 - symbol: Ce # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 5supercell: lattice: - [ 12.346139969999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.173069970000000, 10.692070859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.112237600000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.188555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.688555850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.311444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.811444150000000 ] mass: 6.941000 reduced_to: 19 - symbol: P # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.385166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.885166890000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.114833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.614833110000000 ] mass: 30.973762 reduced_to: 55 - symbol: Ce # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 140.116000 reduced_to: 73 - symbol: Ce # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 140.116000 reduced_to: 73born_effective_charge:- # 1 (Li) - [ 0.712688760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.712688760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.419405510000000 ]- # 2 (Li) - [ 0.712688760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.712688760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.419405510000000 ]- # 3 (P) - [ -3.655854420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.655854420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.359929970000000 ]- # 4 (P) - [ -3.655854420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.655854420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.359929970000000 ]- # 5 (Ce) - [ 5.886331320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.886331320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.881048910000000 ]dielectric_constant: - [ 16.570209909999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.570209909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.374577730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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