# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08d56811-de28-4f7d-94f7-c43d4f91db3c/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 KPrTe2 / R-3m (166) / materials id 5273](https://mdr.nims.go.jp/datasets/69ac7014-1ad0-4f76-9fd1-eca1c0e700d3) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.290245876666669, 1.322274073333332, 8.134617346666658 ] # a - [ -2.290245873333331, 1.322274073333332, 8.134617346666658 ] # b - [ -0.000000003333331, -2.644548146666668, 8.134617346666658 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 39.098300 - symbol: Te # 2 coordinates: [ 0.738991230000000, 0.738991240000001, 0.738991230000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.261008770000000, 0.261008760000002, 0.261008770000000 ] mass: 127.600000 - symbol: Pr # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.218317170858347, 0.126045477003609, 0.040977137476531 ] # a* - [ -0.218317170858347, 0.126045477553967, 0.040977137476531 ] # b* - [ 0.000000000000000, -0.252090954557575, 0.040977137476531 ] # c*unit_cell: lattice: - [ 4.580491750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.290245870000000, 3.966822220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.403852040000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.405657900000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594342100000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738991240000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.927675430000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072324570000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261008760000000 ] mass: 127.600000 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 10supercell: lattice: - [ 13.741475250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.870737610000001, 11.900466659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.403852040000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.405657900000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.405657900000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.405657900000000 ] mass: 127.600000 reduced_to: 28 - 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symbol: Te # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.072324570000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.261008760000000 ] mass: 127.600000 reduced_to: 37 - symbol: Pr # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 140.907650 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.130598060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.130598050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.863551100000000 ]- # 2 (Te) - [ -3.217029710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.217029710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.811113770000000 ]- # 3 (Te) - [ -3.217029710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.217029710000000, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.811113770000000 ]- # 4 (Pr) - [ 5.303461370000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 5.303461370000000, -0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, 1.758676440000000 ]dielectric_constant: - [ 9.159615700000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.159615700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.275858950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0152537400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013922000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013732200000000, 0.0000000000000000, 0.0000000000000000 ] - 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