# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24d76c7f-194f-484f-b516-57980e769881/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 NaCdF3 / R3c (161) / materials id 4360](https://mdr.nims.go.jp/datasets/bd8b4fd4-0620-48f9-972e-89c05123104b) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.876837550000003, 1.660942933333332, 5.024173673333328 ] # a - [ -2.876837549999997, 1.660942933333332, 5.024173673333328 ] # b - [ 0.000000000000003, -3.321885866666668, 5.024173673333328 ] # c points: - symbol: F # 1 coordinates: [ 0.294842440000000, 0.615285780000003, 0.885960190000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.885960190000000, 0.294842440000003, 0.615285780000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.615285780000000, 0.885960190000003, 0.294842440000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.385960190000000, 0.115285800000002, 0.794842440000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.115285790000000, 0.794842450000002, 0.385960190000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.794842440000000, 0.385960200000002, 0.115285790000000 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.709723910000000, 0.709723910000002, 0.709723910000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.209723900000000, 0.209723910000003, 0.209723900000000 ] mass: 22.989769 - symbol: Cd # 9 coordinates: [ 0.998187690000000, 0.998187690000003, 0.998187690000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.498187690000000, 0.498187680000002, 0.498187690000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.173801958334422, 0.100344607464740, 0.066345901835073 ] # a* - [ -0.173801958334422, 0.100344607464740, 0.066345901835074 ] # b* - [ 0.000000000000000, -0.200689214929479, 0.066345901835073 ] # c*unit_cell: lattice: - [ 5.753675100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.876837550000000, 4.982828800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.072521020000000 ] # c points: - symbol: F # 1 coordinates: [ 0.362812970000000, 0.046069280000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.953930720000000, 0.316743690000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.683256310000000, 0.637187030000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.620597380000000, 0.970520370000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.349922980000000, 0.379402620000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.029479630000000, 0.650077020000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.029479630000000, 0.379402620000000, 0.265362810000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.620597380000000, 0.650077020000000, 0.265362810000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.349922980000000, 0.970520370000000, 0.265362810000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.287264050000000, 0.303853700000000, 0.098696140000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.016589650000000, 0.712735950000000, 0.098696140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.696146300000000, 0.983410350000000, 0.098696140000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.696146300000000, 0.712735950000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.287264050000000, 0.983410350000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.016589650000000, 0.303853700000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.953930720000000, 0.637187030000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.683256310000000, 0.046069280000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.362812970000000, 0.316743690000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709723910000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.876390570000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.043057240000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209723910000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376390570000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.543057240000000 ] mass: 22.989769 reduced_to: 20 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998187690000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831521020000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.331521020000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164854350000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664854350000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498187690000000 ] mass: 112.411000 reduced_to: 26supercell: lattice: - [ 11.507350199999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.753675100000000, 9.965657600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.072521020000000 ] # c points: - symbol: F # 1 coordinates: [ 0.181406485000000, 0.023034640000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.681406485000000, 0.023034640000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.181406485000000, 0.523034640000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.681406485000000, 0.523034640000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.476965360000000, 0.158371845000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.976965360000000, 0.158371845000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.476965360000000, 0.658371845000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.976965360000000, 0.658371845000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.341628155000000, 0.318593515000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.841628155000000, 0.318593515000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.341628155000000, 0.818593515000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.841628155000000, 0.818593515000000, 0.932029470000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.310298690000000, 0.485260185000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.810298690000000, 0.485260185000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.310298690000000, 0.985260185000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.810298690000000, 0.985260185000000, 0.765362810000000 ] mass: 18.998403 reduced_to: 13 - 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symbol: F # 53 coordinates: [ 0.143632025000000, 0.491705175000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.643632025000000, 0.491705175000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.143632025000000, 0.991705175000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.643632025000000, 0.991705175000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.008294825000000, 0.151926850000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.508294825000000, 0.151926850000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.008294825000000, 0.651926850000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.508294825000000, 0.651926850000000, 0.598696140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.476965360000000, 0.318593515000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.976965360000000, 0.318593515000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.476965360000000, 0.818593515000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.976965360000000, 0.818593515000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.341628155000000, 0.023034640000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.841628155000000, 0.023034640000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.341628155000000, 0.523034640000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.841628155000000, 0.523034640000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.181406485000000, 0.158371845000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.681406485000000, 0.158371845000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.181406485000000, 0.658371845000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.681406485000000, 0.658371845000000, 0.432029470000000 ] mass: 18.998403 reduced_to: 21 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709723910000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.709723910000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.709723910000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.709723910000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.876390570000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.876390570000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.876390570000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.876390570000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.043057240000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.043057240000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.043057240000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.043057240000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209723910000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.209723910000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.209723910000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.209723910000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.376390570000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.376390570000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.376390570000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.376390570000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.543057240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.543057240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.543057240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.543057240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998187690000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.998187690000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.998187690000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.998187690000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.831521020000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.831521020000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.831521020000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.831521020000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.331521020000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.331521020000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.331521020000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.331521020000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.164854350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.164854350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.164854350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.164854350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.664854350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.664854350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.664854350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.664854350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498187690000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.498187690000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.498187690000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.498187690000000 ] mass: 112.411000 reduced_to: 101born_effective_charge:- # 1 (F) - [ -1.227692510000000, -0.172116580000000, 0.325749040000000 ] - [ -0.158841940000000, -1.000657460000000, 0.155972200000000 ] - [ 0.351178610000000, 0.153509880000000, -1.105264090000000 ]- # 2 (F) - [ -1.200725465461437, 0.174411370308423, -0.297950407437468 ] - [ 0.187686010547929, -1.027624504538564, 0.204120843995884 ] - [ -0.308532760857843, 0.227374657420606, -1.105264090000000 ]- # 3 (F) - [ -0.914106979538564, -0.022206750473100, -0.027798632562532 ] - [ -0.008932110369489, -1.314242990461437, -0.360093043995884 ] - [ -0.042645849142157, -0.380884537420607, -1.105264090000000 ]- # 4 (F) - [ -0.914106979538564, 0.022206750473100, 0.027798632562532 ] - [ 0.008932110369489, -1.314242990461437, -0.360093043995884 ] - [ 0.042645849142157, -0.380884537420607, -1.105264090000000 ]- # 5 (F) - [ -1.227692510000000, 0.172116580000000, -0.325749040000000 ] - [ 0.158841940000000, -1.000657460000000, 0.155972200000000 ] - [ -0.351178610000000, 0.153509880000000, -1.105264089999999 ]- # 6 (F) - [ -1.200725465461436, -0.174411370308423, 0.297950407437468 ] - [ -0.187686010547929, -1.027624504538564, 0.204120843995884 ] - [ 0.308532760857843, 0.227374657420607, -1.105264090000000 ]- # 7 (Na) - [ 1.063051350000000, 0.038700590000000, -0.000000000000000 ] - [ -0.038700590000000, 1.063051350000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.031601290000000 ]- # 8 (Na) - 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