# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5072d8f7-101d-4b95-9304-2a26ca4577ec/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 CdP4 / P2_1/c (14) / materials id 7904](https://mdr.nims.go.jp/datasets/f44aa3fe-31b0-4ebd-b2b0-5a201295d81c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.229695410000000, 0.000000000000000, -0.008638920000000 ] # a - [ 0.000000000000000, 5.115091220000000, 0.000000000000000 ] # b - [ -1.211008190000000, 0.000000000000000, 7.496715190000000 ] # c points: - symbol: P # 1 coordinates: [ 0.604032490000000, 0.394343890000000, 0.901334280000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.395967510000000, 0.894343890000000, 0.598665720000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.740892620000000, 0.710779670000000, 0.746965140000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.259107380000000, 0.210779670000000, 0.753034860000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.259107380000000, 0.289220330000000, 0.253034860000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.740892620000000, 0.789220330000000, 0.246965140000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.604032490000000, 0.105656110000000, 0.401334280000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.395967510000000, 0.605656110000000, 0.098665720000000 ] mass: 30.973762 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.191266763709979, 0.000000000000000, 0.030896947724058 ] # a* - [ 0.000000000000000, 0.195499934798817, 0.000000000000000 ] # b* - [ 0.000220408302633, 0.000000000000000, 0.133427359971459 ] # c*unit_cell: lattice: - [ 5.229695410000000, 0.000000000000000, -0.008638920000000 ] # a - [ 0.000000000000000, 5.115091220000000, 0.000000000000000 ] # b - [ -1.211008190000000, 0.000000000000000, 7.496715190000000 ] # c points: - symbol: P # 1 coordinates: [ 0.604032490000000, 0.394343890000000, 0.901334280000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.395967510000000, 0.894343890000000, 0.598665720000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.740892620000000, 0.710779670000000, 0.746965140000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.259107380000000, 0.210779670000000, 0.753034860000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.259107380000000, 0.289220330000000, 0.253034860000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.740892620000000, 0.789220330000000, 0.246965140000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.604032490000000, 0.105656110000000, 0.401334280000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.395967510000000, 0.605656110000000, 0.098665720000000 ] mass: 30.973762 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 10supercell: lattice: - [ 10.459390819999999, 0.000000000000000, -0.017277840000000 ] # a - [ 0.000000000000000, 15.345273660000000, 0.000000000000000 ] # b - [ -2.422016380000000, 0.000000000000000, 14.993430380000000 ] # c points: - symbol: P # 1 coordinates: [ 0.302016245000000, 0.131447963333333, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.802016245000000, 0.131447963333333, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.302016245000000, 0.464781296666667, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.802016245000000, 0.464781296666667, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.302016245000000, 0.798114630000000, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.802016245000000, 0.798114630000000, 0.450667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.302016245000000, 0.131447963333333, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.802016245000000, 0.131447963333333, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.302016245000000, 0.464781296666667, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.802016245000000, 0.464781296666667, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.302016245000000, 0.798114630000000, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.802016245000000, 0.798114630000000, 0.950667140000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.197983755000000, 0.298114630000000, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.697983755000000, 0.298114630000000, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.197983755000000, 0.631447963333333, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.697983755000000, 0.631447963333333, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.197983755000000, 0.964781296666667, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 18 coordinates: [ 0.697983755000000, 0.964781296666667, 0.299332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 19 coordinates: [ 0.197983755000000, 0.298114630000000, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.697983755000000, 0.298114630000000, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 21 coordinates: [ 0.197983755000000, 0.631447963333333, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 22 coordinates: [ 0.697983755000000, 0.631447963333333, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 23 coordinates: [ 0.197983755000000, 0.964781296666667, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 24 coordinates: [ 0.697983755000000, 0.964781296666667, 0.799332860000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 25 coordinates: [ 0.370446310000000, 0.236926556666667, 0.373482570000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.870446310000000, 0.236926556666667, 0.373482570000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.370446310000000, 0.570259890000000, 0.373482570000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.870446310000000, 0.570259890000000, 0.373482570000000 ] mass: 30.973762 reduced_to: 25 - 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symbol: P # 47 coordinates: [ 0.129553690000000, 0.736926556666667, 0.876517430000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 48 coordinates: [ 0.629553690000000, 0.736926556666667, 0.876517430000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 49 coordinates: [ 0.129553690000000, 0.096406776666667, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.629553690000000, 0.096406776666667, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.129553690000000, 0.429740110000000, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.629553690000000, 0.429740110000000, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.129553690000000, 0.763073443333333, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.629553690000000, 0.763073443333333, 0.126517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.129553690000000, 0.096406776666667, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.629553690000000, 0.096406776666667, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.129553690000000, 0.429740110000000, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 58 coordinates: [ 0.629553690000000, 0.429740110000000, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 59 coordinates: [ 0.129553690000000, 0.763073443333333, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 60 coordinates: [ 0.629553690000000, 0.763073443333333, 0.626517430000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 61 coordinates: [ 0.370446310000000, 0.263073443333333, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.870446310000000, 0.263073443333333, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.370446310000000, 0.596406776666667, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.870446310000000, 0.596406776666667, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.370446310000000, 0.929740110000000, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 66 coordinates: [ 0.870446310000000, 0.929740110000000, 0.123482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 67 coordinates: [ 0.370446310000000, 0.263073443333333, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 68 coordinates: [ 0.870446310000000, 0.263073443333333, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 69 coordinates: [ 0.370446310000000, 0.596406776666667, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 70 coordinates: [ 0.870446310000000, 0.596406776666667, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 71 coordinates: [ 0.370446310000000, 0.929740110000000, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 72 coordinates: [ 0.870446310000000, 0.929740110000000, 0.623482570000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 73 coordinates: [ 0.302016245000000, 0.035218703333333, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.802016245000000, 0.035218703333333, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.302016245000000, 0.368552036666667, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.802016245000000, 0.368552036666667, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.302016245000000, 0.701885370000000, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.802016245000000, 0.701885370000000, 0.200667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.302016245000000, 0.035218703333333, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.802016245000000, 0.035218703333333, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 81 coordinates: [ 0.302016245000000, 0.368552036666667, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 82 coordinates: [ 0.802016245000000, 0.368552036666667, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 83 coordinates: [ 0.302016245000000, 0.701885370000000, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 84 coordinates: [ 0.802016245000000, 0.701885370000000, 0.700667140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 85 coordinates: [ 0.197983755000000, 0.201885370000000, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.697983755000000, 0.201885370000000, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.197983755000000, 0.535218703333333, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.697983755000000, 0.535218703333333, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.197983755000000, 0.868552036666667, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 90 coordinates: [ 0.697983755000000, 0.868552036666667, 0.049332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 91 coordinates: [ 0.197983755000000, 0.201885370000000, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 92 coordinates: [ 0.697983755000000, 0.201885370000000, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 93 coordinates: [ 0.197983755000000, 0.535218703333333, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 94 coordinates: [ 0.697983755000000, 0.535218703333333, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 95 coordinates: [ 0.197983755000000, 0.868552036666667, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 96 coordinates: [ 0.697983755000000, 0.868552036666667, 0.549332860000000 ] mass: 30.973762 reduced_to: 85 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 113 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 114 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 116 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 117 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 118 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 119 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 120 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (P) - [ -0.466070070000000, 0.516746670000000, -0.167577470000000 ] - [ 0.932621900000000, 0.793063830000000, 0.227480890000000 ] - [ -0.238107270000000, -0.073675010000000, 0.221722920000000 ]- # 2 (P) - [ -0.466070070000000, -0.516746670000000, -0.167577470000000 ] - [ -0.932621900000000, 0.793063830000000, -0.227480890000000 ] - [ -0.238107270000000, 0.073675010000000, 0.221722920000000 ]- # 3 (P) - [ -1.253089110000000, -0.371938290000000, 0.095712130000000 ] - [ 0.609886730000000, -2.129397980000000, 0.777398770000000 ] - [ 0.378470430000000, 0.139595300000000, -1.585757740000000 ]- # 4 (P) - [ -1.253089110000000, 0.371938290000000, 0.095712130000000 ] - [ -0.609886730000000, -2.129397980000000, -0.777398770000000 ] - [ 0.378470430000000, -0.139595300000000, -1.585757740000000 ]- # 5 (P) - [ -1.253089110000000, -0.371938290000000, 0.095712130000000 ] - [ 0.609886730000000, -2.129397980000000, 0.777398770000000 ] - [ 0.378470430000000, 0.139595300000000, -1.585757740000000 ]- # 6 (P) - [ -1.253089110000000, 0.371938290000000, 0.095712130000000 ] - [ -0.609886730000000, -2.129397980000000, -0.777398770000000 ] - [ 0.378470430000000, -0.139595300000000, -1.585757740000000 ]- # 7 (P) - [ -0.466070070000000, -0.516746670000000, -0.167577470000000 ] - [ -0.932621900000000, 0.793063830000000, -0.227480890000000 ] - [ -0.238107270000000, 0.073675010000000, 0.221722920000000 ]- # 8 (P) - [ -0.466070070000000, 0.516746670000000, -0.167577470000000 ] - [ 0.932621900000000, 0.793063830000000, 0.227480890000000 ] - [ -0.238107270000000, -0.073675010000000, 0.221722920000000 ]- # 9 (Cd) - 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