# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e49ff70-f37c-44ad-9540-4edab37ea513/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 Hg3(TeBr)2 / I2_13 (199) / materials id 27853](https://mdr.nims.go.jp/datasets/f73d9957-7605-4a18-9be2-1a7ecfd77e31) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.787372195000000, 4.787372195000000, 4.787372195000000 ] # a - [ 4.787372195000000, -4.787372195000000, 4.787372195000000 ] # b - [ 4.787372195000000, 4.787372195000000, -4.787372195000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.023002820000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.476997180000000, 0.476997180000000, 0.476997180000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.023002820000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.023002820000000, 0.500000000000000 ] mass: 79.904000 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.555577920000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.944422080000000, 0.944422080000000, 0.944422080000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.555577920000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.555577920000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Hg # 9 coordinates: [ 0.250000000000000, 0.185712260000000, 0.935712260000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.314287740000000, 0.564287740000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.935712260000000, 0.250000000000000, 0.185712260000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.185712260000000, 0.935712260000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.564287740000000, 0.750000000000000, 0.314287740000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.314287740000000, 0.564287740000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.104441430420264, 0.104441430420264 ] # a* - [ 0.104441430420264, 0.000000000000000, 0.104441430420264 ] # b* - [ 0.104441430420264, 0.104441430420264, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.574744389999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.574744389999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.574744389999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.761501410000000, 0.261501410000000, 0.238498590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.238498590000000, 0.238498590000000, 0.238498590000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.238498590000000, 0.761501410000000, 0.261501410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.761501410000000, 0.738498590000000, 0.261501410000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.261501410000000, 0.761501410000000, 0.738498590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.738498590000000, 0.738498590000000, 0.738498590000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.738498590000000, 0.261501410000000, 0.761501410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 8 coordinates: [ 0.261501410000000, 0.238498590000000, 0.761501410000000 ] mass: 79.904000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.527788960000000, 0.027788960000000, 0.472211040000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.972211040000000, 0.972211040000000, 0.972211040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.027788960000000, 0.472211040000000, 0.527788960000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.972211040000000, 0.027788960000000, 0.527788960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.027788960000000, 0.527788960000000, 0.972211040000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.472211040000000, 0.472211040000000, 0.472211040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.527788960000000, 0.972211040000000, 0.027788960000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.472211040000000, 0.527788960000000, 0.027788960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Hg # 17 coordinates: [ 0.935712260000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.564287740000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.750000000000000, 0.435712260000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.435712260000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.250000000000000, 0.064287740000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.564287740000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.435712260000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.250000000000000, 0.064287740000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 25 coordinates: [ 0.250000000000000, 0.935712260000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.935712260000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 27 coordinates: [ 0.750000000000000, 0.564287740000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 28 coordinates: [ 0.064287740000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 22supercell: lattice: - [ 9.574744389999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.574744389999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.574744389999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.761501410000000, 0.261501410000000, 0.238498590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.238498590000000, 0.238498590000000, 0.238498590000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.238498590000000, 0.761501410000000, 0.261501410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.761501410000000, 0.738498590000000, 0.261501410000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.261501410000000, 0.761501410000000, 0.738498590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.738498590000000, 0.738498590000000, 0.738498590000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.738498590000000, 0.261501410000000, 0.761501410000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 8 coordinates: [ 0.261501410000000, 0.238498590000000, 0.761501410000000 ] mass: 79.904000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.527788960000000, 0.027788960000000, 0.472211040000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.972211040000000, 0.972211040000000, 0.972211040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.027788960000000, 0.472211040000000, 0.527788960000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.972211040000000, 0.027788960000000, 0.527788960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.027788960000000, 0.527788960000000, 0.972211040000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.472211040000000, 0.472211040000000, 0.472211040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.527788960000000, 0.972211040000000, 0.027788960000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.472211040000000, 0.527788960000000, 0.027788960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Hg # 17 coordinates: [ 0.935712260000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.564287740000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.750000000000000, 0.435712260000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.435712260000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.250000000000000, 0.064287740000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.564287740000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.435712260000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.250000000000000, 0.064287740000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 25 coordinates: [ 0.250000000000000, 0.935712260000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.935712260000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 27 coordinates: [ 0.750000000000000, 0.564287740000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 28 coordinates: [ 0.064287740000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 22born_effective_charge:- # 1 (Br) - [ -1.957066740000000, 0.534880440000000, -0.205542420000000 ] - [ 0.205542420000000, -1.957066740000000, -0.534880440000000 ] - [ -0.534880440000000, -0.205542420000000, -1.957066740000000 ]- # 2 (Br) - [ -1.957066740000000, 0.534880440000000, 0.205542420000000 ] - [ 0.205542420000000, -1.957066740000000, 0.534880440000000 ] - [ 0.534880440000000, 0.205542420000000, -1.957066740000000 ]- # 3 (Br) - [ -1.957066740000000, -0.534880440000000, -0.205542420000000 ] - [ -0.205542420000000, -1.957066740000000, 0.534880440000000 ] - [ -0.534880440000000, 0.205542420000000, -1.957066740000000 ]- # 4 (Br) - [ -1.957066740000000, -0.534880440000000, 0.205542420000000 ] - [ -0.205542420000000, -1.957066740000000, -0.534880440000000 ] - [ 0.534880440000000, -0.205542420000000, -1.957066740000000 ]- # 5 (Te) - [ -1.233697280000000, 0.415398550000000, -0.279181710000000 ] - [ 0.279181710000000, -1.233697280000000, -0.415398550000000 ] - [ -0.415398550000000, -0.279181710000000, -1.233697280000000 ]- # 6 (Te) - [ -1.233697280000000, 0.415398550000000, 0.279181710000000 ] - [ 0.279181710000000, -1.233697280000000, 0.415398550000000 ] - [ 0.415398550000000, 0.279181710000000, -1.233697280000000 ]- # 7 (Te) - [ -1.233697280000000, -0.415398550000000, 0.279181710000000 ] - [ -0.279181710000000, -1.233697280000000, -0.415398550000000 ] - [ 0.415398550000000, -0.279181710000000, -1.233697280000000 ]- # 8 (Te) - [ -1.233697280000000, -0.415398550000000, -0.279181710000000 ] - [ -0.279181710000000, -1.233697280000000, 0.415398550000000 ] - [ -0.415398550000000, 0.279181710000000, -1.233697280000000 ]- # 9 (Hg) - [ 1.941128460000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.143009290000000, -0.624969520000000 ] - [ -0.000000000000000, 0.013465580000000, 2.297390290000000 ]- # 10 (Hg) - [ 2.143009290000000, 0.624969520000000, -0.000000000000000 ] - [ -0.013465580000000, 2.297390290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.941128460000000 ]- # 11 (Hg) - [ 2.297390290000000, -0.000000000000000, 0.013465580000000 ] - [ -0.000000000000000, 1.941128460000000, 0.000000000000000 ] - [ -0.624969520000000, 0.000000000000000, 2.143009290000000 ]- # 12 (Hg) - [ 2.143009290000000, -0.624969520000000, 0.000000000000000 ] - [ 0.013465580000000, 2.297390290000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.941128460000000 ]- # 13 (Hg) - [ 2.297390290000000, -0.000000000000000, -0.013465580000000 ] - [ -0.000000000000000, 1.941128460000000, -0.000000000000000 ] - [ 0.624969520000000, -0.000000000000000, 2.143009290000000 ]- # 14 (Hg) - [ 1.941128460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.143009290000000, 0.624969520000000 ] - [ 0.000000000000000, -0.013465580000000, 2.297390290000000 ]dielectric_constant: - [ 8.348813079999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.348813079999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.348813079999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0162191500000000, 0.0040067900000000, -0.0038280700000000 ] - [ 0.0010380600000000, 0.0000090300000000, -0.0002352000000000 ] - [ 0.0013094700000000, 0.0003973000000000, -0.0001576800000000 ] - [ -0.0007943700000000, -0.0002333200000000, -0.0001143500000000 ] - [ 0.0021758800000000, -0.0006293300000000, 0.0006283700000000 ] - 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[ 0.0001717200000000, 0.0001260400000000, 0.0002643200000000 ] - [ -0.0001871200000000, 0.0002092900000000, -0.0002566600000000 ] - [ 0.0000395900000000, 0.0007319200000000, -0.0004140800000000 ] - [ 0.0000075800000000, -0.0000362900000000, -0.0001100800000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005482900000000, -0.0002720600000000, 0.0004897400000000 ] - [ -0.0005893500000000, 0.0017436100000000, -0.0018701000000000 ] - [ -0.0012367400000000, -0.0011025000000000, -0.0016426900000000 ] - [ -0.0025643300000000, 0.0009228400000000, 0.0022657300000000 ] - [ -0.0003508700000000, -0.0011657400000000, 0.0011705000000000 ] - [ -0.0019140300000000, 0.0028314500000000, -0.0013928700000000 ] - [ -0.0016450400000000, -0.0022965300000000, -0.0006251200000000 ] - [ -0.0007238300000000, 0.0015981200000000, 0.0014652800000000 ] - [ 0.0741657600000000, 0.0008073500000000, -0.0011752300000000 ] - [ -0.0001315400000000, -0.0000119200000000, -0.0002670500000000 ] - 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