# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3d79e8e-a341-4613-8bda-5f4991856c43/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 Sr6Mg7H26 / C2/m (12) / materials id 699151](https://mdr.nims.go.jp/datasets/2395b350-ca41-4a7f-b88d-cc42c465a57a) ## 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/m" number: 12 Hall_symbol: "-C 2y"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.966312609999999, -2.791815985000000, -0.027804100000000 ] # a - [ 8.966312609999999, 2.791815985000000, -0.027804100000000 ] # b - [ -7.084278370000000, 0.000000000000000, 8.962254280000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.355191870000000, 0.355191870000000, 0.093501810000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.644808130000000, 0.644808130000000, 0.906498190000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.659208010000000, 0.659208010000000, 0.401622350000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.340791990000000, 0.340791990000000, 0.598377650000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.852518210000000, 0.852518210000000, 0.346744910000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.147481790000000, 0.147481790000000, 0.653255090000000 ] mass: 87.620000 - symbol: Mg # 7 coordinates: [ 0.221712950000000, 0.221712950000000, 0.210935190000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.778287050000000, 0.778287050000000, 0.789064810000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.985752980000000, 0.985752980000000, 0.724806810000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.014247020000000, 0.014247020000000, 0.275193190000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.742516410000000, 0.257483590000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.257483590000000, 0.742516410000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: H # 14 coordinates: [ 0.003125730000000, 0.490324110000000, 0.120324890000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.509675890000000, 0.996874270000000, 0.879675110000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.996874270000000, 0.509675890000000, 0.879675110000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.490324110000000, 0.003125730000000, 0.120324890000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.513865730000000, 0.986629870000000, 0.642748710000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.013370130000000, 0.486134270000000, 0.357251290000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.486134270000000, 0.013370130000000, 0.357251290000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.986629870000000, 0.513865730000000, 0.642748710000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.731150590000000, 0.218892770000000, 0.585862530000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.781107230000000, 0.268849410000000, 0.414137470000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.268849410000000, 0.781107230000000, 0.414137470000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.218892770000000, 0.731150590000000, 0.585862530000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.706560810000000, 0.270875650000000, 0.821234920000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.729124350000000, 0.293439190000000, 0.178765080000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.293439190000000, 0.729124350000000, 0.178765080000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.270875650000000, 0.706560810000000, 0.821234920000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.119278550000000, 0.119278550000000, 0.836960030000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.880721450000000, 0.880721450000000, 0.163039970000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.849371970000000, 0.849371970000000, 0.577366390000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.150628030000000, 0.150628030000000, 0.422633610000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.596975170000000, 0.596975170000000, 0.082837300000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.403024830000000, 0.403024830000000, 0.917162700000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.087584190000000, 0.087584190000000, 0.076675170000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.912415810000000, 0.912415810000000, 0.923324830000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.369570250000000, 0.369570250000000, 0.331237530000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.630429750000000, 0.630429750000000, 0.668762470000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.055901307258162, -0.179094898333709, 0.044187590475699 ] # a* - [ 0.055901307258162, 0.179094898333709, 0.044187590475699 ] # b* - [ 0.000346851470306, 0.000000000000000, 0.111853241500384 ] # c*unit_cell: lattice: - [ 17.932625219999998, 0.000000000000000, -0.055608200000000 ] # a - [ 0.000000000000000, 5.583631970000000, 0.000000000000000 ] # b - [ -7.084278370000000, 0.000000000000000, 8.962254280000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.355191870000000, 0.000000000000000, 0.093501810000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.644808130000000, 0.000000000000000, 0.906498190000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.659208010000000, 0.000000000000000, 0.401622350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.340791990000000, 0.000000000000000, 0.598377650000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.352518210000000, 0.500000000000000, 0.346744910000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.647481790000000, 0.500000000000000, 0.653255090000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.855191870000000, 0.500000000000000, 0.093501810000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.144808130000000, 0.500000000000000, 0.906498190000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 9 coordinates: [ 0.159208010000000, 0.500000000000000, 0.401622350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 10 coordinates: [ 0.840791990000000, 0.500000000000000, 0.598377650000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 11 coordinates: [ 0.852518210000000, 0.000000000000000, 0.346744910000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 12 coordinates: [ 0.147481790000000, 0.000000000000000, 0.653255090000000 ] mass: 87.620000 reduced_to: 6 - symbol: Mg # 13 coordinates: [ 0.221712950000000, 0.000000000000000, 0.210935190000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.778287050000000, 0.000000000000000, 0.789064810000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.485752980000000, 0.500000000000000, 0.724806810000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.514247020000000, 0.500000000000000, 0.275193190000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.757483590000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.242516410000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.721712950000000, 0.500000000000000, 0.210935190000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 21 coordinates: [ 0.278287050000000, 0.500000000000000, 0.789064810000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 22 coordinates: [ 0.985752980000000, 0.000000000000000, 0.724806810000000 ] mass: 24.305000 reduced_to: 15 - 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symbol: H # 68 coordinates: [ 0.988718230000000, 0.717842580000000, 0.821234920000000 ] mass: 1.007940 reduced_to: 42 - symbol: H # 69 coordinates: [ 0.119278550000000, 0.000000000000000, 0.836960030000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 70 coordinates: [ 0.880721450000000, 0.000000000000000, 0.163039970000000 ] mass: 1.007940 reduced_to: 44 - symbol: H # 71 coordinates: [ 0.849371970000000, 0.000000000000000, 0.577366390000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 72 coordinates: [ 0.150628030000000, 0.000000000000000, 0.422633610000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 73 coordinates: [ 0.596975170000000, 0.000000000000000, 0.082837300000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 74 coordinates: [ 0.403024830000000, 0.000000000000000, 0.917162700000000 ] mass: 1.007940 reduced_to: 48 - symbol: H # 75 coordinates: [ 0.587584190000000, 0.500000000000000, 0.076675170000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 76 coordinates: [ 0.412415810000000, 0.500000000000000, 0.923324830000000 ] mass: 1.007940 reduced_to: 50 - symbol: H # 77 coordinates: [ 0.869570250000000, 0.500000000000000, 0.331237530000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 78 coordinates: [ 0.130429750000000, 0.500000000000000, 0.668762470000000 ] mass: 1.007940 reduced_to: 52supercell: lattice: - [ 17.932625219999998, 0.000000000000000, -0.055608200000000 ] # a - [ 0.000000000000000, 5.583631970000000, 0.000000000000000 ] # b - [ -7.084278370000000, 0.000000000000000, 8.962254280000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.355191870000000, 0.000000000000000, 0.093501810000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.644808130000000, 0.000000000000000, 0.906498190000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.659208010000000, 0.000000000000000, 0.401622350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.340791990000000, 0.000000000000000, 0.598377650000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.352518210000000, 0.500000000000000, 0.346744910000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.647481790000000, 0.500000000000000, 0.653255090000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.855191870000000, 0.500000000000000, 0.093501810000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.144808130000000, 0.500000000000000, 0.906498190000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 9 coordinates: [ 0.159208010000000, 0.500000000000000, 0.401622350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 10 coordinates: [ 0.840791990000000, 0.500000000000000, 0.598377650000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 11 coordinates: [ 0.852518210000000, 0.000000000000000, 0.346744910000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 12 coordinates: [ 0.147481790000000, 0.000000000000000, 0.653255090000000 ] mass: 87.620000 reduced_to: 6 - symbol: Mg # 13 coordinates: [ 0.221712950000000, 0.000000000000000, 0.210935190000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.778287050000000, 0.000000000000000, 0.789064810000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.485752980000000, 0.500000000000000, 0.724806810000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.514247020000000, 0.500000000000000, 0.275193190000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.757483590000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.242516410000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.721712950000000, 0.500000000000000, 0.210935190000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 21 coordinates: [ 0.278287050000000, 0.500000000000000, 0.789064810000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 22 coordinates: [ 0.985752980000000, 0.000000000000000, 0.724806810000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 23 coordinates: [ 0.014247020000000, 0.000000000000000, 0.275193190000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 24 coordinates: [ 0.000000000000000, 0.257483590000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.742516410000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: H # 27 coordinates: [ 0.246724920000000, 0.243599190000000, 0.120324890000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.753275080000000, 0.243599190000000, 0.879675110000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.753275080000000, 0.756400810000000, 0.879675110000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.246724920000000, 0.756400810000000, 0.120324890000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.750247800000000, 0.236382070000000, 0.642748710000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.249752200000000, 0.236382070000000, 0.357251290000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.249752200000000, 0.763617930000000, 0.357251290000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.750247800000000, 0.763617930000000, 0.642748710000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.475021680000000, 0.743871090000000, 0.585862530000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.524978320000000, 0.743871090000000, 0.414137470000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.524978320000000, 0.256128910000000, 0.414137470000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.475021680000000, 0.256128910000000, 0.585862530000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.488718230000000, 0.782157420000000, 0.821234920000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.511281770000000, 0.782157420000000, 0.178765080000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.511281770000000, 0.217842580000000, 0.178765080000000 ] mass: 1.007940 reduced_to: 41 - 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