# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42842314-4423-491f-9fec-9a5eedec028f/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 Na2SrAl4(SiO4)4 / Iba2 (45) / materials id 556356](https://mdr.nims.go.jp/datasets/9e5c58f3-da11-4b5b-a266-e842911e3741) ## 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: "Iba2" number: 45 Hall_symbol: "I 2 -2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.216522930000000, 4.942300415000000, 8.402360475000000 ] # a - [ 4.216522930000000, -4.942300415000000, 8.402360475000000 ] # b - [ 4.216522930000000, 4.942300415000000, -8.402360475000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.581577900000000, 0.364980900000000, 0.137936180000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.727044720000000, 0.864980900000000, 0.783403000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.081577900000000, 0.943641720000000, 0.216597000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.227044720000000, 0.443641720000000, 0.862063820000000 ] mass: 22.989769 - symbol: Sr # 5 coordinates: [ 0.654176810000000, 0.654176810000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.154176810000000, 0.154176810000000, 0.000000000000000 ] mass: 87.620000 - symbol: Al # 7 coordinates: [ 0.370142490000000, 0.994096030000000, 0.237461980000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.764821800000000, 0.088960380000000, 0.232265840000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.256634050000000, 0.494096030000000, 0.623953540000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.356694540000000, 0.588960380000000, 0.324138580000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.264821800000000, 0.032555960000000, 0.675861420000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.856694540000000, 0.532555960000000, 0.767734160000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.756634050000000, 0.132680510000000, 0.762538020000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.870142490000000, 0.632680510000000, 0.376046460000000 ] mass: 26.981539 - symbol: Si # 15 coordinates: [ 0.549773440000000, 0.761818320000000, 0.314998460000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.049773440000000, 0.734774980000000, 0.787955120000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.946819860000000, 0.261818320000000, 0.212044880000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.446819860000000, 0.234774980000000, 0.685001540000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.447129250000000, 0.822299820000000, 0.778053610000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.044246210000000, 0.669075640000000, 0.221946390000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.544246210000000, 0.322299820000000, 0.375170570000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.947129250000000, 0.169075640000000, 0.624829430000000 ] mass: 28.085500 - symbol: O # 23 coordinates: [ 0.418353640000000, 0.394120840000000, 0.264044740000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.130076100000000, 0.154308900000000, 0.735955260000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.409769190000000, 0.626164580000000, 0.220032070000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.342602010000000, 0.973132780000000, 0.822030810000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.630076100000000, 0.894120840000000, 0.975767200000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.842602010000000, 0.020571200000000, 0.369469230000000 ] mass: 15.999400 - 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symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.154176810000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154176810000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654176810000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.654176810000000 ] mass: 87.620000 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.930707760000000, 0.306754220000000, 0.063388270000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.778202210000000, 0.454063630000000, 0.310758170000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.430707760000000, 0.193245780000000, 0.063388270000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.278202210000000, 0.045936370000000, 0.310758170000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.721797790000000, 0.954063630000000, 0.310758170000000 ] mass: 26.981539 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.119905970000000, 0.144138770000000, 0.274214870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.880094030000000, 0.855861230000000, 0.274214870000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.218213730000000, 0.001818340000000, 0.407950850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.726280790000000, 0.095750020000000, 0.246851990000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.619905970000000, 0.355861230000000, 0.274214870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.773719210000000, 0.595750020000000, 0.246851990000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.448389390000000, 0.145542470000000, 0.310567590000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.497062440000000, 0.776497050000000, 0.157881370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.997062440000000, 0.723502950000000, 0.157881370000000 ] mass: 15.999400 reduced_to: 53 - 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symbol: O # 81 coordinates: [ 0.119905970000000, 0.855861230000000, 0.774214870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.273719210000000, 0.095750020000000, 0.746851990000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.948389390000000, 0.645542470000000, 0.810567590000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.997062440000000, 0.276497050000000, 0.657881370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.497062440000000, 0.223502950000000, 0.657881370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.002937560000000, 0.723502950000000, 0.657881370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.051610610000000, 0.354457530000000, 0.810567590000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.886722110000000, 0.858639760000000, 0.530739470000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.218213730000000, 0.998181660000000, 0.907950850000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.077305890000000, 0.356941870000000, 0.995962320000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.726951540000000, 0.077305910000000, 0.559351660000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.613277890000000, 0.358639760000000, 0.530739470000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.726280790000000, 0.904249980000000, 0.746851990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.113277890000000, 0.141360240000000, 0.530739470000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.226951540000000, 0.422694090000000, 0.559351660000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.448389390000000, 0.854457530000000, 0.810567590000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 97 coordinates: [ 0.551610610000000, 0.145542470000000, 0.810567590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.422694110000000, 0.856941870000000, 0.995962320000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 99 coordinates: [ 0.577305890000000, 0.143058130000000, 0.995962320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 100 coordinates: [ 0.880094030000000, 0.144138770000000, 0.774214870000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 101 coordinates: [ 0.502937560000000, 0.776497050000000, 0.657881370000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.773719210000000, 0.404249980000000, 0.746851990000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 103 coordinates: [ 0.386722110000000, 0.641360240000000, 0.530739470000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 104 coordinates: [ 0.781786270000000, 0.001818340000000, 0.907950850000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 105 coordinates: [ 0.281786270000000, 0.498181660000000, 0.907950850000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.922694110000000, 0.643058130000000, 0.995962320000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 107 coordinates: [ 0.773048460000000, 0.577305910000000, 0.559351660000000 ] mass: 15.999400 reduced_to: 75 - 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