# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82164951-ac8c-4d24-b3a9-906543723a1f/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 MgAl2O4 / Cm (8) / materials id 531840](https://mdr.nims.go.jp/datasets/fa90f41f-378d-4437-a096-19d21a15f8e0) ## 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: "Cm" number: 8 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: - [ 4.965963875000000, -2.863343360000000, 0.000727440000000 ] # a - [ 4.965963875000000, 2.863343360000000, 0.000727440000000 ] # b - [ 3.344510590000000, 0.000000000000000, 32.787122660000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.940566180000000, 0.940566180000000, 0.160963130000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.139913970000000, 0.642709530000000, 0.071841950000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.283112550000000, 0.283112550000000, 0.141718880000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.642709530000000, 0.139913970000000, 0.071841950000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.139438780000000, 0.139438780000000, 0.071685900000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.432758390000000, 0.921183950000000, 0.214817280000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.573565400000000, 0.573565400000000, 0.285796540000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.921183950000000, 0.432758390000000, 0.214817280000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.715764030000000, 0.216401770000000, 0.357131290000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.001063140000000, 0.001063140000000, 0.499953260000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.858820410000000, 0.858820410000000, 0.428495570000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.216401770000000, 0.715764030000000, 0.357131290000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.716171220000000, 0.716171220000000, 0.357295630000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.001032840000000, 0.501278960000000, 0.499936400000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.143636800000000, 0.143636800000000, 0.571266280000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.501278960000000, 0.001032840000000, 0.499936400000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.786323040000000, 0.285947980000000, 0.642769020000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.570764080000000, 0.570764080000000, 0.785558160000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.285947980000000, 0.786323040000000, 0.642769020000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.428602040000000, 0.428602040000000, 0.714049520000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.285949550000000, 0.285949550000000, 0.642770630000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.570768610000000, 0.071651230000000, 0.785559220000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.853718620000000, 0.853718620000000, 0.928370500000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.713688240000000, 0.713688240000000, 0.856478670000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.360584240000000, 0.853783260000000, 0.928388990000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.071651230000000, 0.570768610000000, 0.785559220000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.853783260000000, 0.360584240000000, 0.928388990000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.338252490000000, 0.338252490000000, 0.980868930000000 ] mass: 26.981539 - symbol: Mg # 29 coordinates: [ 0.658211060000000, 0.658211060000000, 0.020456210000000 ] mass: 24.305000 - symbol: Mg # 30 coordinates: [ 0.997627810000000, 0.997627810000000, 0.001516140000000 ] mass: 24.305000 - symbol: Mg # 31 coordinates: [ 0.430909720000000, 0.430909720000000, 0.214149560000000 ] mass: 24.305000 - symbol: Mg # 32 coordinates: [ 0.232998620000000, 0.232998620000000, 0.301375340000000 ] mass: 24.305000 - symbol: Mg # 33 coordinates: [ 0.519351200000000, 0.519351200000000, 0.446200070000000 ] mass: 24.305000 - symbol: Mg # 34 coordinates: [ 0.624567080000000, 0.624567080000000, 0.124201850000000 ] mass: 24.305000 - symbol: Mg # 35 coordinates: [ 0.915903100000000, 0.915903100000000, 0.268889650000000 ] mass: 24.305000 - symbol: Mg # 36 coordinates: [ 0.804337430000000, 0.804337430000000, 0.589054320000000 ] mass: 24.305000 - symbol: Mg # 37 coordinates: [ 0.198018380000000, 0.198018380000000, 0.410467580000000 ] mass: 24.305000 - symbol: Mg # 38 coordinates: [ 0.089284270000000, 0.089284270000000, 0.731950430000000 ] mass: 24.305000 - symbol: Mg # 39 coordinates: [ 0.374186160000000, 0.374186160000000, 0.874988920000000 ] mass: 24.305000 - symbol: Mg # 40 coordinates: [ 0.482926360000000, 0.482926360000000, 0.553388940000000 ] mass: 24.305000 - symbol: Mg # 41 coordinates: [ 0.767884520000000, 0.767884520000000, 0.696231930000000 ] mass: 24.305000 - symbol: Mg # 42 coordinates: [ 0.052627850000000, 0.052627850000000, 0.839756450000000 ] mass: 24.305000 - symbol: O # 43 coordinates: [ 0.831289740000000, 0.289375820000000, 0.041522670000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.962724590000000, 0.962724590000000, 0.105731320000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.289375820000000, 0.831289740000000, 0.041522670000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.831728040000000, 0.831728040000000, 0.041602260000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.443166080000000, 0.443166080000000, 0.104187850000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.104990740000000, 0.586126420000000, 0.175890130000000 ] mass: 15.999400 - 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symbol: O # 79 coordinates: [ 0.589471000000000, 0.589471000000000, 0.677010110000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.266845070000000, 0.713060150000000, 0.752267940000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.394212900000000, 0.394212900000000, 0.815854310000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.713060150000000, 0.266845070000000, 0.752267940000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.144329820000000, 0.589685140000000, 0.676980520000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.462672490000000, 0.462672490000000, 0.613191220000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.267055870000000, 0.267055870000000, 0.752238430000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.589685140000000, 0.144329820000000, 0.676980520000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.553044650000000, 0.996107510000000, 0.894519910000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.874933220000000, 0.874933220000000, 0.819769780000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.428387610000000, 0.875143190000000, 0.819736830000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.747632580000000, 0.747632580000000, 0.756066270000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.678917430000000, 0.678917430000000, 0.959332620000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.996107510000000, 0.553044650000000, 0.894519910000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.553262060000000, 0.553262060000000, 0.894498810000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.875143190000000, 0.428387610000000, 0.819736830000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.174378830000000, 0.174378830000000, 0.960957330000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.686102200000000, 0.174430540000000, 0.960890230000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.032079860000000, 0.032079860000000, 0.900499420000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.174430540000000, 0.686102200000000, 0.960890230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100686892603550, -0.174621041606411, -0.010270751175052 ] # a* - [ 0.100686892603550, 0.174621041606411, -0.010270751175052 ] # b* - [ -0.000004467831710, 0.000000000000000, 0.030500234896503 ] # c*unit_cell: lattice: - [ 9.931927750000000, 0.000000000000000, 0.001454880000000 ] # a - [ 0.000000000000000, 5.726686720000000, 0.000000000000000 ] # b - [ 3.344510590000000, 0.000000000000000, 32.787122660000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.440566180000000, 0.500000000000000, 0.160963130000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.391311750000000, 0.251397780000000, 0.071841950000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.283112550000000, 0.000000000000000, 0.141718880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.391311750000000, 0.748602220000000, 0.071841950000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.639438780000000, 0.500000000000000, 0.071685900000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.176971170000000, 0.744212780000000, 0.214817280000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.573565400000000, 0.000000000000000, 0.285796540000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.176971170000000, 0.255787220000000, 0.214817280000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.466082900000000, 0.750318870000000, 0.357131290000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.501063140000000, 0.500000000000000, 0.499953260000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.358820410000000, 0.500000000000000, 0.428495570000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.466082900000000, 0.249681130000000, 0.357131290000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.216171220000000, 0.500000000000000, 0.357295630000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.251155900000000, 0.250123060000000, 0.499936400000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.143636800000000, 0.000000000000000, 0.571266280000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.251155900000000, 0.749876940000000, 0.499936400000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.036135510000000, 0.249812470000000, 0.642769020000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.070764080000000, 0.500000000000000, 0.785558160000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.036135510000000, 0.750187530000000, 0.642769020000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.928602040000000, 0.500000000000000, 0.714049520000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.285949550000000, 0.000000000000000, 0.642770630000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.321209920000000, 0.750441310000000, 0.785559220000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.853718620000000, 0.000000000000000, 0.928370500000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.213688240000000, 0.500000000000000, 0.856478670000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.107183750000000, 0.746599510000000, 0.928388990000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.321209920000000, 0.249558690000000, 0.785559220000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.107183750000000, 0.253400490000000, 0.928388990000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.838252490000000, 0.500000000000000, 0.980868930000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.940566180000000, 0.000000000000000, 0.160963130000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.891311750000000, 0.751397780000000, 0.071841950000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 31 coordinates: [ 0.783112550000000, 0.500000000000000, 0.141718880000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 32 coordinates: [ 0.891311750000000, 0.248602220000000, 0.071841950000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 33 coordinates: [ 0.139438780000000, 0.000000000000000, 0.071685900000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 34 coordinates: [ 0.676971170000000, 0.244212780000000, 0.214817280000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 35 coordinates: [ 0.073565400000000, 0.500000000000000, 0.285796540000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 36 coordinates: [ 0.676971170000000, 0.755787220000000, 0.214817280000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 37 coordinates: [ 0.966082900000000, 0.250318870000000, 0.357131290000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 38 coordinates: [ 0.001063140000000, 0.000000000000000, 0.499953260000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 39 coordinates: [ 0.858820410000000, 0.000000000000000, 0.428495570000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 40 coordinates: [ 0.966082900000000, 0.749681130000000, 0.357131290000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 41 coordinates: [ 0.716171220000000, 0.000000000000000, 0.357295630000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 42 coordinates: [ 0.751155900000000, 0.750123060000000, 0.499936400000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 43 coordinates: [ 0.643636800000000, 0.500000000000000, 0.571266280000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 44 coordinates: [ 0.751155900000000, 0.249876940000000, 0.499936400000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 45 coordinates: [ 0.536135510000000, 0.749812470000000, 0.642769020000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 46 coordinates: [ 0.570764080000000, 0.000000000000000, 0.785558160000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 47 coordinates: [ 0.536135510000000, 0.250187530000000, 0.642769020000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 48 coordinates: [ 0.428602040000000, 0.000000000000000, 0.714049520000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 49 coordinates: [ 0.785949550000000, 0.500000000000000, 0.642770630000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 50 coordinates: [ 0.821209920000000, 0.250441310000000, 0.785559220000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 51 coordinates: [ 0.353718620000000, 0.500000000000000, 0.928370500000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 52 coordinates: [ 0.713688240000000, 0.000000000000000, 0.856478670000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 53 coordinates: [ 0.607183750000000, 0.246599510000000, 0.928388990000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 54 coordinates: [ 0.821209920000000, 0.749558690000000, 0.785559220000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 55 coordinates: [ 0.607183750000000, 0.753400490000000, 0.928388990000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 56 coordinates: [ 0.338252490000000, 0.000000000000000, 0.980868930000000 ] mass: 26.981539 reduced_to: 28 - symbol: Mg # 57 coordinates: [ 0.658211060000000, 0.000000000000000, 0.020456210000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.497627810000000, 0.500000000000000, 0.001516140000000 ] mass: 24.305000 reduced_to: 58 - symbol: Mg # 59 coordinates: [ 0.430909720000000, 0.000000000000000, 0.214149560000000 ] mass: 24.305000 reduced_to: 59 - symbol: Mg # 60 coordinates: [ 0.232998620000000, 0.000000000000000, 0.301375340000000 ] mass: 24.305000 reduced_to: 60 - symbol: Mg # 61 coordinates: [ 0.519351200000000, 0.000000000000000, 0.446200070000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.624567080000000, 0.000000000000000, 0.124201850000000 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.415903100000000, 0.500000000000000, 0.268889650000000 ] mass: 24.305000 reduced_to: 63 - symbol: Mg # 64 coordinates: [ 0.304337430000000, 0.500000000000000, 0.589054320000000 ] mass: 24.305000 reduced_to: 64 - symbol: Mg # 65 coordinates: [ 0.198018380000000, 0.000000000000000, 0.410467580000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.089284270000000, 0.000000000000000, 0.731950430000000 ] mass: 24.305000 reduced_to: 66 - symbol: Mg # 67 coordinates: [ 0.874186160000000, 0.500000000000000, 0.874988920000000 ] mass: 24.305000 reduced_to: 67 - symbol: Mg # 68 coordinates: [ 0.982926360000000, 0.500000000000000, 0.553388940000000 ] mass: 24.305000 reduced_to: 68 - 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