# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e53eecc1-2764-4c54-8edc-6a375839bcfe/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 BaReH9 / P6_3/mmc (194) / materials id 28911](https://mdr.nims.go.jp/datasets/96102eda-0171-4197-a928-802a6e5129db) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.066313310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.533156650000000, 4.387556030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.485089110000001 ] # c points: - symbol: H # 1 coordinates: [ 0.471763830000000, 0.943527670000000, 0.623669600000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.471763830000000, 0.528236170000000, 0.623669600000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.056472330000000, 0.528236170000000, 0.623669600000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.943527670000000, 0.471763830000000, 0.123669600000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.143205240000000, 0.856794760000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.856794760000000, 0.713589530000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.286410470000000, 0.143205240000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.713589530000000, 0.856794760000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.143205240000000, 0.286410470000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.856794760000000, 0.143205240000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.471763830000000, 0.528236170000000, 0.876330400000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.528236170000000, 0.056472330000000, 0.376330400000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.943527670000000, 0.471763830000000, 0.376330400000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.056472330000000, 0.528236170000000, 0.876330400000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.471763830000000, 0.943527670000000, 0.876330400000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.528236170000000, 0.471763830000000, 0.123669600000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.528236170000000, 0.056472330000000, 0.123669600000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.528236170000000, 0.471763830000000, 0.376330400000000 ] mass: 1.007940 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Re # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 186.207000 - symbol: Re # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.197382186772022, 0.113958658440902, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227917317331672, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105428635240307 ] # c*unit_cell: lattice: - [ 5.066313310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.533156650000000, 4.387556030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.485089110000001 ] # c points: - symbol: H # 1 coordinates: [ 0.471763830000000, 0.943527670000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.471763830000000, 0.528236170000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 2 - 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symbol: H # 12 coordinates: [ 0.528236170000000, 0.056472330000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.943527670000000, 0.471763830000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.056472330000000, 0.528236170000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.471763830000000, 0.943527670000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.528236170000000, 0.471763830000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.528236170000000, 0.056472330000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.528236170000000, 0.471763830000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 20 - symbol: Re # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 21 - symbol: Re # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 22supercell: lattice: - [ 10.132626620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.066313300000000, 8.775112060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.485089110000001 ] # c points: - symbol: H # 1 coordinates: [ 0.235881915000000, 0.471763835000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.735881915000000, 0.471763835000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.235881915000000, 0.971763835000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.735881915000000, 0.971763835000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.235881915000000, 0.264118085000000, 0.623669600000000 ] mass: 1.007940 reduced_to: 5 - 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symbol: H # 24 coordinates: [ 0.928397380000000, 0.856794765000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.143205235000000, 0.071602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.643205235000000, 0.071602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.143205235000000, 0.571602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.643205235000000, 0.571602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.356794765000000, 0.428397380000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.856794765000000, 0.428397380000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.356794765000000, 0.928397380000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.856794765000000, 0.928397380000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.071602620000000, 0.143205235000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.571602620000000, 0.143205235000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.071602620000000, 0.643205235000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.571602620000000, 0.643205235000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.428397380000000, 0.071602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.928397380000000, 0.071602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.428397380000000, 0.571602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.928397380000000, 0.571602620000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.235881915000000, 0.264118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.735881915000000, 0.264118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.235881915000000, 0.764118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.735881915000000, 0.764118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.264118085000000, 0.028236165000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.764118085000000, 0.028236165000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.264118085000000, 0.528236165000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.764118085000000, 0.528236165000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.471763835000000, 0.235881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.971763835000000, 0.235881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.471763835000000, 0.735881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.971763835000000, 0.735881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.028236165000000, 0.264118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.528236165000000, 0.264118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.028236165000000, 0.764118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.528236165000000, 0.764118085000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.235881915000000, 0.471763835000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.735881915000000, 0.471763835000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.235881915000000, 0.971763835000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.735881915000000, 0.971763835000000, 0.876330400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.264118085000000, 0.235881915000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.764118085000000, 0.235881915000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.264118085000000, 0.735881915000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.764118085000000, 0.735881915000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.264118085000000, 0.028236165000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.764118085000000, 0.028236165000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.264118085000000, 0.528236165000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.764118085000000, 0.528236165000000, 0.123669600000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.264118085000000, 0.235881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.764118085000000, 0.235881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.264118085000000, 0.735881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.764118085000000, 0.735881915000000, 0.376330400000000 ] mass: 1.007940 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Re # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85born_effective_charge:- # 1 (H) - [ 0.093631860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.205054540000000, 0.446725200000000 ] - [ -0.000000000000000, 0.493591500000000, -0.275105340000000 ]- # 2 (H) - [ -0.130382940000000, 0.129335004827435, 0.386875371711458 ] - [ 0.129335005337486, 0.018960260000000, -0.223362600440878 ] - [ 0.427462778091212, -0.246795749512869, -0.275105340000000 ]- # 3 (H) - [ -0.130382940000000, -0.129335005338003, -0.386875371711458 ] - [ -0.129335004826917, 0.018960260000000, -0.223362599559122 ] - [ -0.427462778091212, -0.246795750487131, -0.275105340000000 ]- # 4 (H) - [ -0.130382940000000, -0.129335005338003, 0.386875371711458 ] - [ -0.129335004826917, 0.018960260000000, 0.223362599559122 ] - [ 0.427462778091212, 0.246795750487131, -0.275105340000000 ]- # 5 (H) - [ -0.378415930000000, 0.367005690000000, 0.000000000000000 ] - [ 0.367005690000000, 0.045365740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 6 (H) - [ 0.257256573373437, 0.000000001662767, 0.000000000000000 ] - [ 0.000000000215427, -0.590306763373437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 7 (H) - [ -0.378415928373436, -0.367005690940565, 0.000000000000000 ] - [ -0.367005690937629, 0.045365738373436, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 8 (H) - [ -0.378415928373436, -0.367005690940565, 0.000000000000000 ] - [ -0.367005690937629, 0.045365738373436, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 9 (H) - [ 0.257256573373437, 0.000000001662767, 0.000000000000000 ] - [ 0.000000000215427, -0.590306763373437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 10 (H) - [ -0.378415930000000, 0.367005690000000, 0.000000000000000 ] - [ 0.367005690000000, 0.045365740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.120745160000000 ]- # 11 (H) - [ -0.130382940000000, 0.129335004827435, -0.386875371711458 ] - [ 0.129335005337486, 0.018960260000000, 0.223362600440878 ] - [ -0.427462778091212, 0.246795749512869, -0.275105340000000 ]- # 12 (H) - [ 0.093631860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.205054540000000, 0.446725200000000 ] - [ -0.000000000000000, 0.493591500000000, -0.275105340000000 ]- # 13 (H) - [ -0.130382940000000, -0.129335005338003, -0.386875371711458 ] - [ -0.129335004826917, 0.018960260000000, -0.223362599559122 ] - [ -0.427462778091212, -0.246795750487131, -0.275105340000000 ]- # 14 (H) - [ -0.130382940000000, -0.129335005338003, 0.386875371711458 ] - [ -0.129335004826917, 0.018960260000000, 0.223362599559122 ] - [ 0.427462778091212, 0.246795750487131, -0.275105340000000 ]- # 15 (H) - 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