# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d696f537-6c09-4e70-ba15-b57a90129c7e/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 CaMg2N2 / P-3m1 (164) / materials id 5795](https://mdr.nims.go.jp/datasets/42dd58db-272e-473e-a881-50039525e4dc) ## 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: - [ 3.527242260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.763621130000000, 3.054681400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.037236510000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.236073530000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763926470000000 ] mass: 14.006700 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.858326600000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.141673400000000 ] mass: 24.305000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.283507603472635, 0.163683191314158, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.327366382628316, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165638698822485 ] # c*unit_cell: lattice: - [ 3.527242260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.763621130000000, 3.054681400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.037236510000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.236073530000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763926470000000 ] mass: 14.006700 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.858326600000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.141673400000000 ] mass: 24.305000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5supercell: lattice: - [ 10.581726780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.290863390000000, 9.164044200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.074473019999999 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.118036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.618036765000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.381963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.881963235000000 ] mass: 14.006700 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.429163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.929163300000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.070836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.570836700000000 ] mass: 24.305000 reduced_to: 55 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 40.078000 reduced_to: 73born_effective_charge:- # 1 (N) - [ -2.802875860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.802875860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.985424740000000 ]- # 2 (N) - [ -2.802875860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.802875860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.985424740000000 ]- # 3 (Mg) - [ 1.674968900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.674968900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.812006040000000 ]- # 4 (Mg) - [ 1.674968900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.674968900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.812006040000000 ]- # 5 (Ca) - [ 2.255813930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.255813930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.346837400000000 ]dielectric_constant: - [ 5.763118630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.763118620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.330274680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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