# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e32401c6-cd8f-46ae-a13d-c1d72b8920f1/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 Er2TeO2 / P6_3/mmc (194) / materials id 754469](https://mdr.nims.go.jp/datasets/6dea8cd1-6b7c-4b83-b971-50020673eac6) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.819441950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909720980000000, 3.307733760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149111950000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902575290000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597424710000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402575290000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.097424710000000 ] mass: 167.259000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.060230050000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439769950000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.939769950000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560230050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.261818352809368, 0.151160896731027, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.302321792670520, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070675813685961 ] # c*unit_cell: lattice: - [ 3.819441950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909720980000000, 3.307733760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149111950000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597424710000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402575290000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.097424710000000 ] mass: 167.259000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.060230050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439769950000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.939769950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560230050000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 11.458325850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.729162940000000, 9.923201280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.149111950000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.902575290000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.597424710000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.402575290000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.097424710000000 ] mass: 167.259000 reduced_to: 28 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.060230050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.439769950000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.939769950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.560230050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.560230050000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Er) - [ 3.553085440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.553085440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.614552430000000 ]- # 2 (Er) - [ 3.553085440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.553085440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.614552430000000 ]- # 3 (Er) - [ 3.553085440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.553085440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.614552430000000 ]- # 4 (Er) - [ 3.553085440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.553085440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.614552430000000 ]- # 5 (Te) - [ -1.925493090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.925493090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.436634340000000 ]- # 6 (Te) - [ -1.925493090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.925493090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.436634340000000 ]- # 7 (O) - [ -2.590338890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.590338890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.396235260000000 ]- # 8 (O) - [ -2.590338890000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.590338890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.396235260000000 ]- # 9 (O) - [ -2.590338890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.590338890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.396235260000000 ]- # 10 (O) - [ -2.590338890000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.590338890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.396235260000000 ]dielectric_constant: - [ 7.487417230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.487417230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.903261310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1192255100000000, -0.0007106200000000, -0.0003902500000000 ] - [ 0.0194249400000000, -0.0031941500000000, -0.0023191300000000 ] - [ 0.0191760300000000, 0.0031994000000000, 0.0023058900000000 ] - [ 0.0001501200000000, -0.0142047100000000, 0.0038484900000000 ] - [ 0.0001566000000000, 0.0142811400000000, -0.0038668200000000 ] - [ 0.0022191500000000, 0.0000019100000000, -0.0000095400000000 ] - [ 0.0001129800000000, -0.0078668600000000, 0.0015751700000000 ] - [ 0.0022032900000000, 0.0000002700000000, -0.0000034700000000 ] - [ 0.0002073500000000, 0.0078575100000000, -0.0015268400000000 ] - [ -0.0070486700000000, -0.0000055600000000, 0.0000031000000000 ] - [ 0.0032019900000000, 0.0012512600000000, -0.0024684800000000 ] - [ 0.0032043600000000, -0.0012830400000000, 0.0024696600000000 ] - 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