# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b342b1db-826a-4514-8b90-0b97f149dda6/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 MgSiN2 / I-42d (122) / materials id 15701](https://mdr.nims.go.jp/datasets/4b74c814-167a-494f-ae59-08cd7d08b5f0) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -2.306491030000000, 2.306491030000000, 3.993818070000000 ] # a - [ 2.306491030000000, -2.306491030000000, 3.993818070000000 ] # b - [ 2.306491030000000, 2.306491030000000, -3.993818070000000 ] # c points: - symbol: N # 1 coordinates: [ 0.187363810000000, 0.125000000000000, 0.562363810000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.875000000000000, 0.437363810000000, 0.062363810000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.562636190000000, 0.625000000000000, 0.437636190000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.375000000000000, 0.812636190000000, 0.937636190000000 ] mass: 14.006700 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.216779512036515, 0.125193484339160 ] # a* - [ 0.216779512036515, 0.000000000000000, 0.125193484339160 ] # b* - [ 0.216779512036515, 0.216779512036515, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.612982060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.612982060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.987636140000000 ] # c points: - symbol: N # 1 coordinates: [ 0.750000000000000, 0.812363810000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.812363810000000, 0.250000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.250000000000000, 0.187636190000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.187636190000000, 0.750000000000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.250000000000000, 0.312363810000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.312363810000000, 0.750000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 7 coordinates: [ 0.750000000000000, 0.687636190000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 8 coordinates: [ 0.687636190000000, 0.250000000000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 14supercell: lattice: - [ 9.225964120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.225964120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.975272280000000 ] # c points: - symbol: N # 1 coordinates: [ 0.375000000000000, 0.406181905000000, 0.187500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.875000000000000, 0.406181905000000, 0.187500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.375000000000000, 0.906181905000000, 0.187500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.875000000000000, 0.906181905000000, 0.187500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.375000000000000, 0.406181905000000, 0.687500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.875000000000000, 0.406181905000000, 0.687500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.375000000000000, 0.906181905000000, 0.687500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.875000000000000, 0.906181905000000, 0.687500000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.406181905000000, 0.125000000000000, 0.312500000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.906181905000000, 0.125000000000000, 0.312500000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.406181905000000, 0.625000000000000, 0.312500000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.906181905000000, 0.625000000000000, 0.312500000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.406181905000000, 0.125000000000000, 0.812500000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.906181905000000, 0.125000000000000, 0.812500000000000 ] mass: 14.006700 reduced_to: 9 - 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symbol: N # 60 coordinates: [ 0.843818095000000, 0.625000000000000, 0.062500000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 61 coordinates: [ 0.343818095000000, 0.125000000000000, 0.562500000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 62 coordinates: [ 0.843818095000000, 0.125000000000000, 0.562500000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 63 coordinates: [ 0.343818095000000, 0.625000000000000, 0.562500000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 64 coordinates: [ 0.843818095000000, 0.625000000000000, 0.562500000000000 ] mass: 14.006700 reduced_to: 25 - symbol: Mg # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Si # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 105born_effective_charge:- # 1 (N) - [ -2.708741960000000, 0.000000000000000, -0.645678280000000 ] - [ -0.000000000000000, -2.276409960000000, 0.000000000000000 ] - [ -0.662782460000000, 0.000000000000000, -2.614987480000000 ]- # 2 (N) - [ -2.276409960000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.708741960000000, -0.645678280000000 ] - [ 0.000000000000000, -0.662782460000000, -2.614987480000000 ]- # 3 (N) - [ -2.708741960000000, -0.000000000000000, 0.645678280000000 ] - [ -0.000000000000000, -2.276409960000000, -0.000000000000000 ] - [ 0.662782460000000, 0.000000000000000, -2.614987480000000 ]- # 4 (N) - [ -2.276409960000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.708741960000000, 0.645678280000000 ] - [ 0.000000000000000, 0.662782460000000, -2.614987480000000 ]- # 5 (Mg) - [ 1.994284810000000, -0.048574260000000, 0.000000000000000 ] - [ 0.048574260000000, 1.994284810000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.027416030000000 ]- # 6 (Mg) - [ 1.994284810000000, 0.048574260000000, -0.000000000000000 ] - [ -0.048574260000000, 1.994284810000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.027416030000000 ]- # 7 (Si) - [ 2.990867120000000, -0.268544580000000, 0.000000000000000 ] - 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