# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60c028a6-7e9c-4431-abc9-0a13f5eace8e/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 Yb(MgSb)2 / P-3m1 (164) / materials id 10996](https://mdr.nims.go.jp/datasets/1098dcd9-938e-42e2-b804-493d81f43c6f) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.627583130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.313791570000000, 4.007604550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.388320500000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367153710000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.632846290000000 ] mass: 24.305000 - symbol: Sb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.762204520000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.237795480000000 ] mass: 121.760000 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reciprocal_lattice: # without 2pi - [ 0.216095523712396, 0.124762809015295, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249525617491377, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.135348757542394 ] # c*unit_cell: lattice: - [ 4.627583130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.313791570000000, 4.007604550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.388320500000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367153710000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.632846290000000 ] mass: 24.305000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.762204520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.237795480000000 ] mass: 121.760000 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 5supercell: lattice: - [ 13.882749389999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.941374710000000, 12.022813650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.776641000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.183576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.683576855000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.316423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.816423145000000 ] mass: 24.305000 reduced_to: 19 - symbol: Sb # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.381102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.881102260000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.118897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.618897740000000 ] mass: 121.760000 reduced_to: 55 - symbol: Yb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73born_effective_charge:- # 1 (Mg) - [ 1.934344140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.934344140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.889146170000000 ]- # 2 (Mg) - [ 1.934344140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.934344140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.889146170000000 ]- # 3 (Sb) - [ -3.383420200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.383420200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.166112690000000 ]- # 4 (Sb) - [ -3.383420200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.383420200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.166112690000000 ]- # 5 (Yb) - [ 2.898152120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.898152120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.553933030000000 ]dielectric_constant: - [ 13.517451270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.517451280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.591090630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0455118900000000, 0.0004678600000000, 0.0013419000000000 ] - [ 0.0020466600000000, 0.0007908500000000, 0.0014205700000000 ] - [ 0.0020366400000000, -0.0007983500000000, 0.0007624800000000 ] - [ -0.0005669700000000, -0.0007106700000000, 0.0016798300000000 ] - [ -0.0005720600000000, 0.0007156900000000, 0.0005047400000000 ] - [ 0.0005074600000000, 0.0000007700000000, 0.0010940300000000 ] - [ -0.0005658600000000, -0.0023025300000000, 0.0020078200000000 ] - [ 0.0005073300000000, 0.0000018400000000, 0.0010925100000000 ] - [ -0.0005732800000000, 0.0023020600000000, 0.0001746600000000 ] - [ 0.0001793300000000, 0.0000013400000000, 0.0010925400000000 ] - [ -0.0000894800000000, -0.0001029900000000, 0.0009719900000000 ] - [ -0.0000887200000000, 0.0001054900000000, 0.0012139400000000 ] - [ 0.0000023200000000, -0.0000503700000000, 0.0010561800000000 ] - [ 0.0000017600000000, 0.0000528200000000, 0.0011299900000000 ] - [ 0.0000298600000000, 0.0000012700000000, 0.0010928600000000 ] - [ 0.0000022100000000, 0.0001588300000000, 0.0009345800000000 ] - 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[ 0.0006091100000000, 0.0000010200000000, 0.0041635000000000 ] - [ 0.0001625300000000, -0.0001556900000000, 0.0044257800000000 ] - [ -0.0002249400000000, -0.0000017600000000, 0.0041633100000000 ] - [ 0.0001607100000000, 0.0001506000000000, 0.0039017600000000 ] - [ -0.0001036600000000, -0.0000010400000000, 0.0041639800000000 ] - [ 0.0000957200000000, -0.0001391200000000, 0.0042418800000000 ] - [ 0.0000949000000000, 0.0001348700000000, 0.0040847600000000 ] - [ -0.0001794000000000, 0.0000248600000000, 0.0041359400000000 ] - [ -0.0001782300000000, -0.0000283900000000, 0.0041912600000000 ] - [ 0.0003325900000000, -0.0000021800000000, 0.0041635500000000 ] - [ -0.0032246500000000, 0.0000046700000000, 0.0000025600000000 ] - [ 0.0012894400000000, -0.0002602400000000, -0.0009148200000000 ] - [ 0.0012858700000000, 0.0002611400000000, 0.0009193100000000 ] - [ 0.0007028400000000, -0.0022634400000000, 0.0022377300000000 ] - [ 0.0007087100000000, 0.0022750300000000, -0.0022605600000000 ] - [ 0.0002305400000000, -0.0000012700000000, 0.0000002000000000 ] - 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