# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdb4f182-9c73-4515-862e-f2a6023a9354/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 Er2TeO6 / P321 (150) / materials id 755376](https://mdr.nims.go.jp/datasets/45fa22a6-4144-4b09-b9e1-cd11ddcf96b5) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.974156620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.487078310000000, 7.771847620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.121495950000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.381335520000000, 0.381335520000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.281758130000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.718241870000000, 0.718241870000000, 0.500000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.618664480000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.618664480000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.281758130000000, 0.500000000000000 ] mass: 167.259000 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504546190000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.495453810000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.202297680000000, 0.125180500000000, 0.214152470000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.077117180000000, 0.874819500000000, 0.785847530000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.461842070000000, 0.235138200000000, 0.721949380000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.226703860000000, 0.764861800000000, 0.278050620000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.587581270000000, 0.457146010000000, 0.288744940000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.130435260000000, 0.542853990000000, 0.711255060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.412418730000000, 0.869564740000000, 0.711255060000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.542853990000000, 0.130435260000000, 0.288744940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.773296140000000, 0.538157930000000, 0.721949380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.235138200000000, 0.461842070000000, 0.278050620000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.922882820000000, 0.797702320000000, 0.214152470000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.125180500000000, 0.202297680000000, 0.785847530000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.764861800000000, 0.226703860000000, 0.721949380000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.538157930000000, 0.773296140000000, 0.278050620000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.869564740000000, 0.412418730000000, 0.288744940000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.457146010000000, 0.587581270000000, 0.711255060000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.797702320000000, 0.922882820000000, 0.785847530000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.874819500000000, 0.077117180000000, 0.214152470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.111431083983021, 0.064334766254720, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128669532509439, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.195255450704789 ] # c*unit_cell: lattice: - [ 8.974156620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.487078310000000, 7.771847620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.121495950000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.381335520000000, 0.381335520000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.281758130000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.718241870000000, 0.718241870000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.618664480000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.000000000000000, 0.618664480000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.281758130000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504546190000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.495453810000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.202297680000000, 0.125180500000000, 0.214152470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.077117180000000, 0.874819500000000, 0.785847530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.461842070000000, 0.235138200000000, 0.721949380000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.226703860000000, 0.764861800000000, 0.278050620000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.587581270000000, 0.457146010000000, 0.288744940000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.130435260000000, 0.542853990000000, 0.711255060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.412418730000000, 0.869564740000000, 0.711255060000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.542853990000000, 0.130435260000000, 0.288744940000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.773296140000000, 0.538157930000000, 0.721949380000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.235138200000000, 0.461842070000000, 0.278050620000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.922882820000000, 0.797702320000000, 0.214152470000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.125180500000000, 0.202297680000000, 0.785847530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.764861800000000, 0.226703860000000, 0.721949380000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.538157930000000, 0.773296140000000, 0.278050620000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.869564740000000, 0.412418730000000, 0.288744940000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.457146010000000, 0.587581270000000, 0.711255060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.797702320000000, 0.922882820000000, 0.785847530000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.874819500000000, 0.077117180000000, 0.214152470000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.974156620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.487078310000000, 7.771847620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.242991900000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.381335520000000, 0.381335520000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.381335520000000, 0.381335520000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.281758130000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.281758130000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 5 coordinates: [ 0.718241870000000, 0.718241870000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.718241870000000, 0.718241870000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.618664480000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.618664480000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 9 coordinates: [ 0.000000000000000, 0.618664480000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.618664480000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.000000000000000, 0.281758130000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.000000000000000, 0.281758130000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252273095000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.752273095000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247726905000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.747726905000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.202297680000000, 0.125180500000000, 0.107076235000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.202297680000000, 0.125180500000000, 0.607076235000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.077117180000000, 0.874819500000000, 0.392923765000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.077117180000000, 0.874819500000000, 0.892923765000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.461842070000000, 0.235138200000000, 0.360974690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.461842070000000, 0.235138200000000, 0.860974690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.226703860000000, 0.764861800000000, 0.139025310000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.226703860000000, 0.764861800000000, 0.639025310000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.587581270000000, 0.457146010000000, 0.144372470000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.587581270000000, 0.457146010000000, 0.644372470000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.130435260000000, 0.542853990000000, 0.355627530000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.130435260000000, 0.542853990000000, 0.855627530000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.412418730000000, 0.869564740000000, 0.355627530000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.412418730000000, 0.869564740000000, 0.855627530000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.542853990000000, 0.130435260000000, 0.144372470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.542853990000000, 0.130435260000000, 0.644372470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.773296140000000, 0.538157930000000, 0.360974690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.773296140000000, 0.538157930000000, 0.860974690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.235138200000000, 0.461842070000000, 0.139025310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.235138200000000, 0.461842070000000, 0.639025310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.922882820000000, 0.797702320000000, 0.107076235000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.922882820000000, 0.797702320000000, 0.607076235000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.125180500000000, 0.202297680000000, 0.392923765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.125180500000000, 0.202297680000000, 0.892923765000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.764861800000000, 0.226703860000000, 0.360974690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.764861800000000, 0.226703860000000, 0.860974690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.538157930000000, 0.773296140000000, 0.139025310000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.538157930000000, 0.773296140000000, 0.639025310000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.869564740000000, 0.412418730000000, 0.144372470000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.869564740000000, 0.412418730000000, 0.644372470000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.457146010000000, 0.587581270000000, 0.355627530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.457146010000000, 0.587581270000000, 0.855627530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.797702320000000, 0.922882820000000, 0.392923765000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.797702320000000, 0.922882820000000, 0.892923765000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.874819500000000, 0.077117180000000, 0.107076235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874819500000000, 0.077117180000000, 0.607076235000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Er) - [ 3.908567930000000, -0.076161670000000, -0.007154540000000 ] - [ -0.076161670000000, 3.820624010000000, 0.004130670000000 ] - [ -0.318088270000000, 0.183648350000000, 4.350074480000000 ]- # 2 (Er) - [ 4.035334240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.912116130000000, -0.001962900000000 ] - [ -0.000000000000000, -0.416014980000000, 3.481380970000000 ]- # 3 (Er) - [ 3.942920657499999, 0.053355006798645, -0.001699921267175 ] - [ 0.053355006667661, 4.004529712500000, 0.000981450000000 ] - [ -0.360279540592643, 0.208007490000000, 3.481380970000001 ]- # 4 (Er) - [ 3.776652048985353, 0.000000000679293, 0.000000004840959 ] - [ 0.000000000492321, 3.952539891014647, -0.008261348384787 ] - [ -0.000000001267874, -0.367296697803978, 4.350074480000000 ]- # 5 (Er) - [ 3.908567931014647, 0.076161669601165, 0.007154535159041 ] - [ 0.076161669227221, 3.820624008985352, 0.004130678384787 ] - [ 0.318088271267874, 0.183648347803978, 4.350074480000000 ]- # 6 (Er) - [ 3.942920657500000, -0.053355006798644, 0.001699921267175 ] - [ -0.053355006667661, 4.004529712500000, 0.000981450000000 ] - [ 0.360279540592643, 0.208007490000000, 3.481380970000001 ]- # 7 (Te) - [ 5.243987880000000, -0.214583160000000, 0.000000000000000 ] - [ 0.214583160000000, 5.243987880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.647978010000000 ]- # 8 (Te) - [ 5.243987879771893, 0.214583160395091, 0.000000000000000 ] - [ -0.214583159604909, 5.243987880228106, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.647978010000000 ]- # 9 (Te) - [ 4.948864210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.948864200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.870191010000000 ]- # 10 (O) - [ -2.118579690000000, -0.109169000000000, -0.707509790000000 ] - [ -0.197064810000000, -2.147156890000000, 0.270175410000000 ] - [ -0.613328420000000, 0.250635500000000, -2.141543880000000 ]- # 11 (O) - [ -2.118579690000000, 0.109169000000000, 0.707509790000000 ] - [ 0.197064810000000, -2.147156890000000, 0.270175410000000 ] - [ 0.613328420000000, 0.250635500000000, -2.141543880000000 ]- # 12 (O) - [ -2.179307830000000, -0.116969100000000, 0.655379860000000 ] - [ -0.317736000000000, -2.224823930000000, -0.324345720000000 ] - [ 0.675516150000000, -0.341389880000000, -2.017929300000000 ]- # 13 (O) - [ -2.179307830000000, 0.116969100000000, -0.655379860000000 ] - [ 0.317736000000000, -2.224823930000000, -0.324345720000000 ] - [ -0.675516150000000, -0.341389880000000, -2.017929300000000 ]- # 14 (O) - [ -2.229300750000000, 0.201272820000000, -0.841085950000000 ] - [ 0.143438820000000, -2.084765380000000, -0.181865080000000 ] - [ -0.810179790000000, -0.263503160000000, -2.117279060000000 ]- # 15 (O) - [ -2.229300750000000, -0.201272820000000, 0.841085950000000 ] - [ -0.143438820000000, -2.084765380000000, -0.181865080000000 ] - [ 0.810179790000000, -0.263503160000000, -2.117279060000000 ]- # 16 (O) - [ -1.971634703920641, -0.005324740895414, -0.578042754534616 ] - [ 0.052509258623546, -2.342431426079359, -0.637469258572077 ] - [ -0.633290325257366, -0.569884700633979, -2.117279060000000 ]- # 17 (O) - [ -1.971634703920641, 0.005324740895414, 0.578042754534616 ] - [ -0.052509258623546, -2.342431426079359, -0.637469258572077 ] - [ 0.633290325257366, -0.569884700633979, -2.117279060000000 ]- # 18 (O) - [ -2.025212075015963, 0.228768775049805, -0.608581563473541 ] - [ 0.028001874201040, -2.378919684984037, -0.405402747192007 ] - [ -0.633410383312017, -0.414319207284746, -2.017929300000000 ]- # 19 (O) - [ -2.025212075015963, -0.228768775049805, 0.608581563473541 ] - [ -0.028001874201040, -2.378919684984037, -0.405402747192007 ] - [ 0.633410383312017, -0.414319207284746, -2.017929300000000 ]- # 20 (O) - [ -2.007409460474434, 0.132880648462540, 0.587733663825078 ] - [ 0.044984837868323, -2.258327119525566, 0.477633745814097 ] - [ 0.523720919823784, 0.405840243234952, -2.141543880000000 ]- # 21 (O) - [ -2.007409460474434, -0.132880648462540, -0.587733663825078 ] - [ -0.044984837868323, -2.258327119525566, 0.477633745814097 ] - [ -0.523720919823784, 0.405840243234952, -2.141543880000000 ]- # 22 (O) - [ -2.401677734984037, 0.189350676120228, -0.046798296526460 ] - [ -0.011416224631768, -2.002454025015963, 0.729748467192007 ] - [ -0.042105766687983, 0.755709087284746, -2.017929300000000 ]- # 23 (O) - [ -2.401677734984037, -0.189350676120228, 0.046798296526460 ] - 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