# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c72cef3-adb1-431f-95df-c7f0e654dd4a/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 Ba3(SiAs2)2 / C2/c (15) / materials id 11692](https://mdr.nims.go.jp/datasets/1877236b-ea1b-458f-ae01-fbfaa38a1891) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.752162590000000, -8.729406480000000, 0.002322290000000 ] # a - [ 4.752162590000000, 8.729406480000000, 0.002322290000000 ] # b - [ -4.148974230000000, 0.000000000000000, 6.472134050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.169770840000000, 0.532100260000000, 0.155525250000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.467899740000000, 0.830229160000000, 0.344474750000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.830229160000000, 0.467899740000000, 0.844474750000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.532100260000000, 0.169770840000000, 0.655525250000000 ] mass: 28.085500 - symbol: As # 5 coordinates: [ 0.953064160000000, 0.556964700000000, 0.207563990000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.443035300000000, 0.046935840000000, 0.292436010000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.667670650000000, 0.810310370000000, 0.254234490000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.189689630000000, 0.332329350000000, 0.245765510000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.332329350000000, 0.189689630000000, 0.745765510000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.810310370000000, 0.667670650000000, 0.754234490000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.556964700000000, 0.953064160000000, 0.707563990000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.046935840000000, 0.443035300000000, 0.792436010000000 ] mass: 74.921600 - symbol: Ba # 13 coordinates: [ 0.943390530000000, 0.056609470000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.056609470000000, 0.943390530000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.566312830000000, 0.433687170000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.433687170000000, 0.566312830000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.810460290000000, 0.189539710000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.189539710000000, 0.810460290000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.105182304842472, -0.057277662707717, 0.067427322869405 ] # a* - [ 0.105182304842472, 0.057277662707717, 0.067427322869405 ] # b* - [ -0.000075481692074, 0.000000000000000, 0.154460154978519 ] # c*unit_cell: lattice: - [ 9.504325180000000, 0.000000000000000, 0.004644580000000 ] # a - [ 0.000000000000000, 17.458812959999999, 0.000000000000000 ] # b - [ -4.148974230000000, 0.000000000000000, 6.472134050000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.350935550000000, 0.181164710000000, 0.155525250000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.649064450000000, 0.181164710000000, 0.344474750000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.149064450000000, 0.318835290000000, 0.844474750000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.850935550000000, 0.318835290000000, 0.655525250000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.850935550000000, 0.681164710000000, 0.155525250000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.149064450000000, 0.681164710000000, 0.344474750000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.649064450000000, 0.818835290000000, 0.844474750000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.350935550000000, 0.818835290000000, 0.655525250000000 ] mass: 28.085500 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.255014430000000, 0.301950270000000, 0.207563990000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.744985570000000, 0.301950270000000, 0.292436010000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.738990510000000, 0.071319860000000, 0.254234490000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.261009490000000, 0.071319860000000, 0.245765510000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.761009490000000, 0.428680140000000, 0.745765510000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.238990510000000, 0.428680140000000, 0.754234490000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.755014430000000, 0.198049730000000, 0.707563990000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.244985570000000, 0.198049730000000, 0.792436010000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.755014430000000, 0.801950270000000, 0.207563990000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 18 coordinates: [ 0.244985570000000, 0.801950270000000, 0.292436010000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 19 coordinates: [ 0.238990510000000, 0.571319860000000, 0.254234490000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 20 coordinates: [ 0.761009490000000, 0.571319860000000, 0.245765510000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 21 coordinates: [ 0.261009490000000, 0.928680140000000, 0.745765510000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 22 coordinates: [ 0.738990510000000, 0.928680140000000, 0.754234490000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 23 coordinates: [ 0.255014430000000, 0.698049730000000, 0.707563990000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 24 coordinates: [ 0.744985570000000, 0.698049730000000, 0.792436010000000 ] mass: 74.921600 reduced_to: 16 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.056609470000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.443390530000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.433687170000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.500000000000000, 0.066312830000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.000000000000000, 0.189539710000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.500000000000000, 0.310460290000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.500000000000000, 0.556609470000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.000000000000000, 0.943390530000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 33 coordinates: [ 0.500000000000000, 0.933687170000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 34 coordinates: [ 0.000000000000000, 0.566312830000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 35 coordinates: [ 0.500000000000000, 0.689539710000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.000000000000000, 0.810460290000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30supercell: lattice: - [ 19.008650360000001, 0.000000000000000, 0.009289160000000 ] # a - [ 0.000000000000000, 17.458812959999999, 0.000000000000000 ] # b - [ -8.297948460000001, 0.000000000000000, 12.944268100000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.175467775000000, 0.181164710000000, 0.077762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.675467775000000, 0.181164710000000, 0.077762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.175467775000000, 0.181164710000000, 0.577762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.675467775000000, 0.181164710000000, 0.577762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.324532225000000, 0.181164710000000, 0.172237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.824532225000000, 0.181164710000000, 0.172237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.324532225000000, 0.181164710000000, 0.672237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.824532225000000, 0.181164710000000, 0.672237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.074532225000000, 0.318835290000000, 0.422237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.574532225000000, 0.318835290000000, 0.422237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.074532225000000, 0.318835290000000, 0.922237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.574532225000000, 0.318835290000000, 0.922237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.425467775000000, 0.318835290000000, 0.327762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.925467775000000, 0.318835290000000, 0.327762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.425467775000000, 0.318835290000000, 0.827762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.925467775000000, 0.318835290000000, 0.827762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.425467775000000, 0.681164710000000, 0.077762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.925467775000000, 0.681164710000000, 0.077762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.425467775000000, 0.681164710000000, 0.577762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.925467775000000, 0.681164710000000, 0.577762625000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.074532225000000, 0.681164710000000, 0.172237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.574532225000000, 0.681164710000000, 0.172237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 23 coordinates: [ 0.074532225000000, 0.681164710000000, 0.672237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.574532225000000, 0.681164710000000, 0.672237375000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 25 coordinates: [ 0.324532225000000, 0.818835290000000, 0.422237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.824532225000000, 0.818835290000000, 0.422237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.324532225000000, 0.818835290000000, 0.922237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.824532225000000, 0.818835290000000, 0.922237375000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.175467775000000, 0.818835290000000, 0.327762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.675467775000000, 0.818835290000000, 0.327762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 31 coordinates: [ 0.175467775000000, 0.818835290000000, 0.827762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 32 coordinates: [ 0.675467775000000, 0.818835290000000, 0.827762625000000 ] mass: 28.085500 reduced_to: 13 - symbol: As # 33 coordinates: [ 0.127507215000000, 0.301950270000000, 0.103781995000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.627507215000000, 0.301950270000000, 0.103781995000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.127507215000000, 0.301950270000000, 0.603781995000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.627507215000000, 0.301950270000000, 0.603781995000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.372492785000000, 0.301950270000000, 0.146218005000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.872492785000000, 0.301950270000000, 0.146218005000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.372492785000000, 0.301950270000000, 0.646218005000000 ] mass: 74.921600 reduced_to: 37 - 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symbol: As # 94 coordinates: [ 0.872492785000000, 0.698049730000000, 0.396218005000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 95 coordinates: [ 0.372492785000000, 0.698049730000000, 0.896218005000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 96 coordinates: [ 0.872492785000000, 0.698049730000000, 0.896218005000000 ] mass: 74.921600 reduced_to: 61 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.056609470000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.500000000000000, 0.056609470000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.000000000000000, 0.056609470000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.500000000000000, 0.056609470000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.443390530000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.443390530000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 101 - 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