# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6f1fa05-d3c2-4481-aac1-ff0f0be73eb9/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 Mg2NiH4 / C2/c (15) / materials id 697331](https://mdr.nims.go.jp/datasets/ef38bbac-b8e1-4e4e-88cb-3841f7c4d367) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ni # 9 coordinates: [ 0.112251860000000, 0.650134120000000, 0.917796060000000 ] mass: 58.693400 - symbol: Ni # 10 coordinates: [ 0.349865880000000, 0.887748140000000, 0.582203940000000 ] mass: 58.693400 - symbol: Ni # 11 coordinates: [ 0.887748140000000, 0.349865880000000, 0.082203940000000 ] mass: 58.693400 - symbol: Ni # 12 coordinates: [ 0.650134120000000, 0.112251860000000, 0.417796060000000 ] mass: 58.693400 - symbol: H # 13 coordinates: [ 0.100947980000000, 0.484776420000000, 0.695656330000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.515223580000000, 0.899052020000000, 0.804343670000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.899052020000000, 0.515223580000000, 0.304343670000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.484776420000000, 0.100947980000000, 0.195656330000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.170694440000000, 0.553567260000000, 0.128130580000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.446432740000000, 0.829305560000000, 0.371869420000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.829305560000000, 0.446432740000000, 0.871869420000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.553567260000000, 0.170694440000000, 0.628130580000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.276667480000000, 0.713296700000000, 0.961218800000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.286703300000000, 0.723332520000000, 0.538781200000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.723332520000000, 0.286703300000000, 0.038781200000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.713296700000000, 0.276667480000000, 0.461218800000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.862520390000000, 0.888240970000000, 0.919766970000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.111759030000000, 0.137479610000000, 0.580233030000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.137479610000000, 0.111759030000000, 0.080233030000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.888240970000000, 0.862520390000000, 0.419766970000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.071055551376741, -0.158161716983608, 0.030449704213754 ] # a* - [ 0.071055551376741, 0.158161716983608, 0.030449704213754 ] # b* - [ -0.000861235312540, 0.000000000000000, 0.170061245807830 ] # c*unit_cell: lattice: - [ 14.043019460000000, 0.000000000000000, 0.071117580000000 ] # a - [ 0.000000000000000, 6.322642540000000, 0.000000000000000 ] # b - [ -2.514422300000000, 0.000000000000000, 5.867500770000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.737445960000000, 0.512213160000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.762554040000000, 0.012213160000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.762554040000000, 0.987786840000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.737445960000000, 0.487786840000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.985099610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.014900390000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.484230400000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.515769600000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.237445960000000, 0.012213160000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.262554040000000, 0.512213160000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 11 coordinates: [ 0.262554040000000, 0.487786840000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 12 coordinates: [ 0.237445960000000, 0.987786840000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.485099610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.514900390000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.984230400000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.015769600000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ni # 17 coordinates: [ 0.881192990000000, 0.768941130000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 17 - symbol: Ni # 18 coordinates: [ 0.618807010000000, 0.268941130000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 18 - symbol: Ni # 19 coordinates: [ 0.618807010000000, 0.731058870000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 19 - symbol: Ni # 20 coordinates: [ 0.881192990000000, 0.231058870000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 20 - symbol: Ni # 21 coordinates: [ 0.381192990000000, 0.268941130000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 17 - symbol: Ni # 22 coordinates: [ 0.118807010000000, 0.768941130000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 18 - symbol: Ni # 23 coordinates: [ 0.118807010000000, 0.231058870000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 19 - symbol: Ni # 24 coordinates: [ 0.381192990000000, 0.731058870000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 20 - symbol: H # 25 coordinates: [ 0.792862200000000, 0.691914220000000, 0.695656330000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.707137800000000, 0.191914220000000, 0.804343670000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.707137800000000, 0.808085780000000, 0.304343670000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.792862200000000, 0.308085780000000, 0.195656330000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.862130850000000, 0.691436410000000, 0.128130580000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.637869150000000, 0.191436410000000, 0.371869420000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.637869150000000, 0.808563590000000, 0.871869420000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.862130850000000, 0.308563590000000, 0.628130580000000 ] mass: 1.007940 reduced_to: 32 - 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symbol: H # 42 coordinates: [ 0.207137800000000, 0.691914220000000, 0.804343670000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 43 coordinates: [ 0.207137800000000, 0.308085780000000, 0.304343670000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.292862200000000, 0.808085780000000, 0.195656330000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 45 coordinates: [ 0.362130850000000, 0.191436410000000, 0.128130580000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 46 coordinates: [ 0.137869150000000, 0.691436410000000, 0.371869420000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 47 coordinates: [ 0.137869150000000, 0.308563590000000, 0.871869420000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 48 coordinates: [ 0.362130850000000, 0.808563590000000, 0.628130580000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 49 coordinates: [ 0.494982090000000, 0.218314610000000, 0.961218800000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 50 coordinates: [ 0.005017910000000, 0.718314610000000, 0.538781200000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 51 coordinates: [ 0.005017910000000, 0.281685390000000, 0.038781200000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 52 coordinates: [ 0.494982090000000, 0.781685390000000, 0.461218800000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 53 coordinates: [ 0.375380680000000, 0.512860290000000, 0.919766970000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 54 coordinates: [ 0.124619320000000, 0.012860290000000, 0.580233030000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 55 coordinates: [ 0.124619320000000, 0.987139710000000, 0.080233030000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 56 coordinates: [ 0.375380680000000, 0.487139710000000, 0.419766970000000 ] mass: 1.007940 reduced_to: 40supercell: lattice: - [ 14.043019460000000, 0.000000000000000, 0.071117580000000 ] # a - [ 0.000000000000000, 12.645285080000001, 0.000000000000000 ] # b - [ -2.514422300000000, 0.000000000000000, 5.867500770000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.737445960000000, 0.256106580000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.737445960000000, 0.756106580000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.762554040000000, 0.006106580000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.762554040000000, 0.506106580000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.762554040000000, 0.493893420000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.762554040000000, 0.993893420000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.737445960000000, 0.243893420000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.737445960000000, 0.743893420000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.492549805000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.992549805000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.007450195000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.507450195000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.242115200000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.742115200000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.257884800000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.757884800000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.237445960000000, 0.006106580000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.237445960000000, 0.506106580000000, 0.920319690000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.262554040000000, 0.256106580000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 20 coordinates: [ 0.262554040000000, 0.756106580000000, 0.579680310000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 21 coordinates: [ 0.262554040000000, 0.243893420000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.262554040000000, 0.743893420000000, 0.079680310000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 23 coordinates: [ 0.237445960000000, 0.493893420000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 24 coordinates: [ 0.237445960000000, 0.993893420000000, 0.420319690000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 25 coordinates: [ 0.500000000000000, 0.242549805000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.742549805000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.257450195000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.757450195000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.492115200000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.992115200000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.007884800000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.507884800000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Ni # 33 coordinates: [ 0.881192990000000, 0.384470565000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 34 coordinates: [ 0.881192990000000, 0.884470565000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 35 coordinates: [ 0.618807010000000, 0.134470565000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 35 - symbol: Ni # 36 coordinates: [ 0.618807010000000, 0.634470565000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 35 - symbol: Ni # 37 coordinates: [ 0.618807010000000, 0.365529435000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 37 - symbol: Ni # 38 coordinates: [ 0.618807010000000, 0.865529435000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 37 - symbol: Ni # 39 coordinates: [ 0.881192990000000, 0.115529435000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 39 - symbol: Ni # 40 coordinates: [ 0.881192990000000, 0.615529435000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 39 - symbol: Ni # 41 coordinates: [ 0.381192990000000, 0.134470565000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 42 coordinates: [ 0.381192990000000, 0.634470565000000, 0.917796060000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 43 coordinates: [ 0.118807010000000, 0.384470565000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 35 - symbol: Ni # 44 coordinates: [ 0.118807010000000, 0.884470565000000, 0.582203940000000 ] mass: 58.693400 reduced_to: 35 - symbol: Ni # 45 coordinates: [ 0.118807010000000, 0.115529435000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 37 - symbol: Ni # 46 coordinates: [ 0.118807010000000, 0.615529435000000, 0.082203940000000 ] mass: 58.693400 reduced_to: 37 - symbol: Ni # 47 coordinates: [ 0.381192990000000, 0.365529435000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 39 - symbol: Ni # 48 coordinates: [ 0.381192990000000, 0.865529435000000, 0.417796060000000 ] mass: 58.693400 reduced_to: 39 - symbol: H # 49 coordinates: [ 0.792862200000000, 0.345957110000000, 0.695656330000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.792862200000000, 0.845957110000000, 0.695656330000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.707137800000000, 0.095957110000000, 0.804343670000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.707137800000000, 0.595957110000000, 0.804343670000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.707137800000000, 0.404042890000000, 0.304343670000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.707137800000000, 0.904042890000000, 0.304343670000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.792862200000000, 0.154042890000000, 0.195656330000000 ] mass: 1.007940 reduced_to: 55 - 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symbol: H # 65 coordinates: [ 0.994982090000000, 0.359157305000000, 0.961218800000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.994982090000000, 0.859157305000000, 0.961218800000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.505017910000000, 0.109157305000000, 0.538781200000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.505017910000000, 0.609157305000000, 0.538781200000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.505017910000000, 0.390842695000000, 0.038781200000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.505017910000000, 0.890842695000000, 0.038781200000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.994982090000000, 0.140842695000000, 0.461218800000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.994982090000000, 0.640842695000000, 0.461218800000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 73 coordinates: [ 0.875380680000000, 0.006430145000000, 0.919766970000000 ] mass: 1.007940 reduced_to: 73 - 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