# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dba0bce6-6c7f-43f3-809e-fafc9b63ef39/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 FeP4 / C222_1 (20) / materials id 568328](https://mdr.nims.go.jp/datasets/11fd68de-5696-4159-afdc-bc2364b2b5bd) ## 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: "C222_1" number: 20 Hall_symbol: "C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.481900855000000, -5.051528455000000, 0.000000000000000 ] # a - [ 2.481900855000000, 5.051528455000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.466690160000000 ] # c points: - symbol: Fe # 1 coordinates: [ 0.675041230000000, 0.324958770000000, 0.750000000000000 ] mass: 55.845000 - symbol: Fe # 2 coordinates: [ 0.324958770000000, 0.675041230000000, 0.250000000000000 ] mass: 55.845000 - symbol: P # 3 coordinates: [ 0.503241600000000, 0.135556080000000, 0.130254390000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.806009830000000, 0.767910490000000, 0.800783060000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.496758400000000, 0.864443920000000, 0.630254390000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.767910490000000, 0.806009830000000, 0.199216940000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.135556080000000, 0.503241600000000, 0.869745610000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.864443920000000, 0.496758400000000, 0.369745610000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.193990170000000, 0.232089510000000, 0.300783060000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.232089510000000, 0.193990170000000, 0.699216940000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.201458490572944, -0.098979943289263, 0.000000000000000 ] # a* - [ 0.201458490572944, 0.098979943289263, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182926043132468 ] # c*unit_cell: lattice: - [ 4.963801710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.103056909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.466690160000000 ] # c points: - symbol: Fe # 1 coordinates: [ 0.500000000000000, 0.824958770000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 2 coordinates: [ 0.000000000000000, 0.675041230000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 2 - symbol: Fe # 3 coordinates: [ 0.000000000000000, 0.324958770000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 4 coordinates: [ 0.500000000000000, 0.175041230000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.319398840000000, 0.816157240000000, 0.130254390000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.786960160000000, 0.980950330000000, 0.800783060000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.180601160000000, 0.683842760000000, 0.630254390000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.286960160000000, 0.519049670000000, 0.199216940000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.819398840000000, 0.683842760000000, 0.869745610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.680601160000000, 0.816157240000000, 0.369745610000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.713039840000000, 0.519049670000000, 0.300783060000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.213039840000000, 0.980950330000000, 0.699216940000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.819398840000000, 0.316157240000000, 0.130254390000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 14 coordinates: [ 0.286960160000000, 0.480950330000000, 0.800783060000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 15 coordinates: [ 0.680601160000000, 0.183842760000000, 0.630254390000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 16 coordinates: [ 0.786960160000000, 0.019049670000000, 0.199216940000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.319398840000000, 0.183842760000000, 0.869745610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 18 coordinates: [ 0.180601160000000, 0.316157240000000, 0.369745610000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 19 coordinates: [ 0.213039840000000, 0.019049670000000, 0.300783060000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 20 coordinates: [ 0.713039840000000, 0.480950330000000, 0.699216940000000 ] mass: 30.973762 reduced_to: 12supercell: lattice: - [ 14.891405130000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.103056909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.933380319999999 ] # c points: - symbol: Fe # 1 coordinates: [ 0.166666666666667, 0.824958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 2 coordinates: [ 0.500000000000000, 0.824958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 3 coordinates: [ 0.833333333333333, 0.824958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 4 coordinates: [ 0.166666666666667, 0.824958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 5 coordinates: [ 0.500000000000000, 0.824958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 6 coordinates: [ 0.833333333333333, 0.824958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 7 coordinates: [ 0.000000000000000, 0.675041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 8 coordinates: [ 0.333333333333333, 0.675041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 9 coordinates: [ 0.666666666666667, 0.675041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.675041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 11 coordinates: [ 0.333333333333333, 0.675041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 12 coordinates: [ 0.666666666666667, 0.675041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 13 coordinates: [ 0.000000000000000, 0.324958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 14 coordinates: [ 0.333333333333333, 0.324958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 15 coordinates: [ 0.666666666666667, 0.324958770000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 16 coordinates: [ 0.000000000000000, 0.324958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 17 coordinates: [ 0.333333333333333, 0.324958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 18 coordinates: [ 0.666666666666667, 0.324958770000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 19 coordinates: [ 0.166666666666667, 0.175041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 20 coordinates: [ 0.500000000000000, 0.175041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 21 coordinates: [ 0.833333333333333, 0.175041230000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 22 coordinates: [ 0.166666666666667, 0.175041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 23 coordinates: [ 0.500000000000000, 0.175041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: Fe # 24 coordinates: [ 0.833333333333333, 0.175041230000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 7 - symbol: P # 25 coordinates: [ 0.106466280000000, 0.816157240000000, 0.065127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.439799613333333, 0.816157240000000, 0.065127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.773132946666667, 0.816157240000000, 0.065127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.106466280000000, 0.816157240000000, 0.565127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.439799613333333, 0.816157240000000, 0.565127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.773132946666667, 0.816157240000000, 0.565127195000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.262320053333333, 0.980950330000000, 0.400391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.595653386666667, 0.980950330000000, 0.400391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 33 coordinates: [ 0.928986720000000, 0.980950330000000, 0.400391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 34 coordinates: [ 0.262320053333333, 0.980950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 35 coordinates: [ 0.595653386666667, 0.980950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 36 coordinates: [ 0.928986720000000, 0.980950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 37 coordinates: [ 0.060200386666667, 0.683842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.393533720000000, 0.683842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.726867053333333, 0.683842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.060200386666667, 0.683842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.393533720000000, 0.683842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.726867053333333, 0.683842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.095653386666667, 0.519049670000000, 0.099608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.428986720000000, 0.519049670000000, 0.099608470000000 ] mass: 30.973762 reduced_to: 43 - 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symbol: P # 81 coordinates: [ 0.762320053333333, 0.480950330000000, 0.400391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 82 coordinates: [ 0.095653386666667, 0.480950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 83 coordinates: [ 0.428986720000000, 0.480950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 84 coordinates: [ 0.762320053333333, 0.480950330000000, 0.900391530000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 85 coordinates: [ 0.226867053333333, 0.183842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 86 coordinates: [ 0.560200386666667, 0.183842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 87 coordinates: [ 0.893533720000000, 0.183842760000000, 0.315127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 88 coordinates: [ 0.226867053333333, 0.183842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 89 coordinates: [ 0.560200386666667, 0.183842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 90 coordinates: [ 0.893533720000000, 0.183842760000000, 0.815127195000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 91 coordinates: [ 0.262320053333333, 0.019049670000000, 0.099608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 92 coordinates: [ 0.595653386666667, 0.019049670000000, 0.099608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 93 coordinates: [ 0.928986720000000, 0.019049670000000, 0.099608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 94 coordinates: [ 0.262320053333333, 0.019049670000000, 0.599608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 95 coordinates: [ 0.595653386666667, 0.019049670000000, 0.599608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 96 coordinates: [ 0.928986720000000, 0.019049670000000, 0.599608470000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 97 coordinates: [ 0.106466280000000, 0.183842760000000, 0.434872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 98 coordinates: [ 0.439799613333333, 0.183842760000000, 0.434872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 99 coordinates: [ 0.773132946666667, 0.183842760000000, 0.434872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 100 coordinates: [ 0.106466280000000, 0.183842760000000, 0.934872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 101 coordinates: [ 0.439799613333333, 0.183842760000000, 0.934872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 102 coordinates: [ 0.773132946666667, 0.183842760000000, 0.934872805000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 103 coordinates: [ 0.060200386666667, 0.316157240000000, 0.184872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 104 coordinates: [ 0.393533720000000, 0.316157240000000, 0.184872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 105 coordinates: [ 0.726867053333333, 0.316157240000000, 0.184872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 106 coordinates: [ 0.060200386666667, 0.316157240000000, 0.684872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 107 coordinates: [ 0.393533720000000, 0.316157240000000, 0.684872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 108 coordinates: [ 0.726867053333333, 0.316157240000000, 0.684872805000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 109 coordinates: [ 0.071013280000000, 0.019049670000000, 0.150391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 110 coordinates: [ 0.404346613333333, 0.019049670000000, 0.150391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 111 coordinates: [ 0.737679946666667, 0.019049670000000, 0.150391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 112 coordinates: [ 0.071013280000000, 0.019049670000000, 0.650391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 113 coordinates: [ 0.404346613333333, 0.019049670000000, 0.650391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 114 coordinates: [ 0.737679946666667, 0.019049670000000, 0.650391530000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 115 coordinates: [ 0.237679946666667, 0.480950330000000, 0.349608470000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 116 coordinates: [ 0.571013280000000, 0.480950330000000, 0.349608470000000 ] mass: 30.973762 reduced_to: 67 - 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