# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd7ddc23-d43b-4f50-84db-d3dc5ebba9b8/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 MgPdF6 / R-3 (148) / materials id 7921](https://mdr.nims.go.jp/datasets/7134a7f4-abf0-4c7e-a8a5-b4fd91d873f6) ## 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-3" number: 148 Hall_symbol: "-R 3"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: - [ 2.491777040000002, 1.438628156666665, 4.511722053333329 ] # a - [ -2.491777049999997, 1.438628136666665, 4.511722053333329 ] # b - [ 0.000000010000002, -2.877256293333335, 4.511722053333329 ] # c points: - symbol: F # 1 coordinates: [ 0.759025490000000, 0.383902370000000, 0.103618440000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.383902380000000, 0.103618430000000, 0.759025490000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.896381560000000, 0.240974510000001, 0.616097620000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.616097620000000, 0.896381560000001, 0.240974510000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.240974510000000, 0.616097620000001, 0.896381560000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.103618440000000, 0.759025480000000, 0.383902380000000 ] mass: 18.998403 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 24.305000 - symbol: Pd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.200660006819145, 0.115851110000967, 0.073881619787961 ] # a* - [ -0.200660007749012, 0.115851108606166, 0.073881619787962 ] # b* - [ 0.000000000929867, -0.231702218607132, 0.073881619787961 ] # c*unit_cell: lattice: - [ 4.983554090000000, 0.000000020000000, 0.000000000000000 ] # a - [ -2.491777060000000, 4.315884430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535166159999999 ] # c points: - symbol: F # 1 coordinates: [ 0.676843390000000, 0.978563660000000, 0.082182100000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.301720280000000, 0.323156610000000, 0.082182100000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.645230330000000, 0.635053610000000, 0.251151230000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.364946390000000, 0.010176720000000, 0.251151230000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.989823280000000, 0.354769670000000, 0.251151230000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.021436340000000, 0.698279720000000, 0.082182100000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.343510050000000, 0.311897000000000, 0.415515440000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.968386940000000, 0.656489950000000, 0.415515440000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.311897000000000, 0.968386940000000, 0.584484560000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.031613060000000, 0.343510050000000, 0.584484560000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.656489950000000, 0.688103000000000, 0.584484560000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.688103000000000, 0.031613060000000, 0.415515440000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.010176720000000, 0.645230330000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.635053610000000, 0.989823280000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: F # 61 coordinates: [ 0.349139860000000, 0.338421695000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.849139860000000, 0.338421695000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.349139860000000, 0.838421695000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.849139860000000, 0.838421695000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.161578305000000, 0.010718170000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.661578305000000, 0.010718170000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.161578305000000, 0.510718170000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.661578305000000, 0.510718170000000, 0.917817900000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.177384835000000, 0.182473195000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.677384835000000, 0.182473195000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.177384835000000, 0.682473195000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.677384835000000, 0.682473195000000, 0.748848770000000 ] mass: 18.998403 reduced_to: 21 - symbol: Mg # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 24.305000 reduced_to: 73 - symbol: Pd # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.177413670000000, -0.320924780000000, 0.639556900000000 ] - [ -0.119836130000000, -0.568097250000000, 0.185190980000000 ] - [ 0.580194510000000, 0.273621760000000, -0.922725640000000 ]- # 2 (F) - [ -0.529571282491500, -0.254195846376466, -0.159398356584690 ] - [ -0.053107196978062, -1.215939637508500, -0.646468013046332 ] - [ -0.053133859913180, -0.639274064310995, -0.922725640000000 ]- # 3 (F) - [ -0.911281427670678, 0.273487651611832, -0.480158543415310 ] - [ 0.474576302172351, -0.834229492329323, 0.461277033046332 ] - [ -0.527060650086820, 0.365652304310995, -0.922725639999999 ]- # 4 (F) - [ -0.529571282491500, -0.254195846376466, -0.159398356584690 ] - [ -0.053107196978062, -1.215939637508500, -0.646468013046332 ] - [ -0.053133859913180, -0.639274064310995, -0.922725640000000 ]- # 5 (F) - [ -1.177413670000000, -0.320924780000000, 0.639556900000000 ] - [ -0.119836130000000, -0.568097250000000, 0.185190980000000 ] - [ 0.580194510000000, 0.273621760000000, -0.922725640000000 ]- # 6 (F) - [ -0.911281427670678, 0.273487651611832, -0.480158543415310 ] - [ 0.474576302172351, -0.834229492329323, 0.461277033046332 ] - [ -0.527060650086820, 0.365652304310995, -0.922725639999999 ]- # 7 (Mg) - [ 2.413311250000000, 0.673284630000000, -0.000000000000000 ] - [ -0.673284630000000, 2.413311250000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.777360490000000 ]- # 8 (Pd) - [ 2.823221500000000, -0.070018660000000, -0.000000000000000 ] - [ 0.070018660000000, 2.823221500000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.758993350000000 ]dielectric_constant: - [ 2.961236170000000, 0.000000290000000, 0.000000000000000 ] - [ -0.000000280000000, 2.961236170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.177260020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000401320, 0.0000000000000000 ] forces: - [ -0.1455499800000000, -0.0169712400000000, 0.0866346400000000 ] - [ 0.0012404000000000, 0.0001546300000000, -0.0003805100000000 ] - [ -0.0003323400000000, -0.0004077100000000, 0.0000608600000000 ] - [ -0.0002107200000000, 0.0002981500000000, -0.0000534000000000 ] - [ -0.0003023500000000, 0.0035890900000000, 0.0012749500000000 ] - [ 0.0002884800000000, 0.0000365700000000, -0.0000826200000000 ] - [ 0.0018263400000000, -0.0002340800000000, 0.0003128600000000 ] - [ 0.0016121800000000, 0.0017436800000000, -0.0005333600000000 ] - [ -0.0013554700000000, 0.0004015900000000, -0.0001091300000000 ] - [ 0.0000783400000000, 0.0002120700000000, 0.0000853500000000 ] - [ -0.0000518000000000, -0.0000564000000000, 0.0000407600000000 ] - [ -0.0000908000000000, 0.0002334700000000, 0.0004144300000000 ] - [ -0.0000533800000000, -0.0002518700000000, 0.0000996200000000 ] - [ -0.0000521900000000, -0.0001367700000000, 0.0002431200000000 ] - [ 0.0022882500000000, -0.0024729900000000, -0.0054469600000000 ] - [ 0.0001133500000000, -0.0000357700000000, 0.0004299600000000 ] - [ 0.0001839600000000, -0.0001579500000000, 0.0004780200000000 ] - [ 0.0009634800000000, 0.0008453300000000, -0.0006701600000000 ] - 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