# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/707e18fc-c7cb-4339-8887-81a549087090/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 Ho2TeO6 / P321 (150) / materials id 754341](https://mdr.nims.go.jp/datasets/9556a7b6-b06c-49e0-ba98-0ef07693eaf3) ## 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: - [ 8.993436630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.496718310000000, 7.788544580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.152760930000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.382707670000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.719727740000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.382707670000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.280272260000000, 0.280272260000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.719727740000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.617292330000000, 0.617292330000000, 0.000000000000000 ] mass: 164.930320 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505365320000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494634680000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.075470750000000, 0.201356990000000, 0.213780570000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.227463580000000, 0.462485600000000, 0.722104200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.131086110000000, 0.588077090000000, 0.290414450000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.411922910000000, 0.543009020000000, 0.290414450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.125886240000000, 0.924529250000000, 0.213780570000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.235022020000000, 0.772536420000000, 0.722104200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.537514400000000, 0.764977980000000, 0.722104200000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.201356990000000, 0.075470750000000, 0.786219430000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.456990980000000, 0.868913890000000, 0.290414450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.462485600000000, 0.227463580000000, 0.277895800000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.798643010000000, 0.874113760000000, 0.213780570000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.588077090000000, 0.131086110000000, 0.709585550000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.543009020000000, 0.411922910000000, 0.709585550000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.924529250000000, 0.125886240000000, 0.786219430000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.772536420000000, 0.235022020000000, 0.277895800000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.764977980000000, 0.537514400000000, 0.277895800000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.868913890000000, 0.456990980000000, 0.709585550000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.874113760000000, 0.798643010000000, 0.786219430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.111192199505163, 0.064196846318114, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128393692778992, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194070715405770 ] # c*unit_cell: lattice: - [ 8.993436630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.496718310000000, 7.788544580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.152760930000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.382707670000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.719727740000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.382707670000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.280272260000000, 0.280272260000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.719727740000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.617292330000000, 0.617292330000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505365320000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494634680000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.075470750000000, 0.201356990000000, 0.213780570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.227463580000000, 0.462485600000000, 0.722104200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.131086110000000, 0.588077090000000, 0.290414450000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.411922910000000, 0.543009020000000, 0.290414450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.125886240000000, 0.924529250000000, 0.213780570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.235022020000000, 0.772536420000000, 0.722104200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.537514400000000, 0.764977980000000, 0.722104200000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.201356990000000, 0.075470750000000, 0.786219430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.456990980000000, 0.868913890000000, 0.290414450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.462485600000000, 0.227463580000000, 0.277895800000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.798643010000000, 0.874113760000000, 0.213780570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.588077090000000, 0.131086110000000, 0.709585550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543009020000000, 0.411922910000000, 0.709585550000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.924529250000000, 0.125886240000000, 0.786219430000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.772536420000000, 0.235022020000000, 0.277895800000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.764977980000000, 0.537514400000000, 0.277895800000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.868913890000000, 0.456990980000000, 0.709585550000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.874113760000000, 0.798643010000000, 0.786219430000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.993436630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.496718310000000, 7.788544580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.305521860000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.382707670000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.382707670000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.719727740000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.719727740000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 5 coordinates: [ 0.382707670000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.382707670000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.280272260000000, 0.280272260000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.280272260000000, 0.280272260000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 9 coordinates: [ 0.719727740000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.719727740000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.617292330000000, 0.617292330000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 12 coordinates: [ 0.617292330000000, 0.617292330000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.252682660000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752682660000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247317340000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747317340000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.075470750000000, 0.201356990000000, 0.106890285000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.075470750000000, 0.201356990000000, 0.606890285000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.227463580000000, 0.462485600000000, 0.361052100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.227463580000000, 0.462485600000000, 0.861052100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.131086110000000, 0.588077090000000, 0.145207225000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.131086110000000, 0.588077090000000, 0.645207225000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.411922910000000, 0.543009020000000, 0.145207225000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.411922910000000, 0.543009020000000, 0.645207225000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.125886240000000, 0.924529250000000, 0.106890285000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.125886240000000, 0.924529250000000, 0.606890285000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.235022020000000, 0.772536420000000, 0.361052100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.235022020000000, 0.772536420000000, 0.861052100000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.537514400000000, 0.764977980000000, 0.361052100000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.537514400000000, 0.764977980000000, 0.861052100000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.201356990000000, 0.075470750000000, 0.393109715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.201356990000000, 0.075470750000000, 0.893109715000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.456990980000000, 0.868913890000000, 0.145207225000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.456990980000000, 0.868913890000000, 0.645207225000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.462485600000000, 0.227463580000000, 0.138947900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.462485600000000, 0.227463580000000, 0.638947900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.798643010000000, 0.874113760000000, 0.106890285000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.798643010000000, 0.874113760000000, 0.606890285000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.588077090000000, 0.131086110000000, 0.354792775000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.588077090000000, 0.131086110000000, 0.854792775000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.543009020000000, 0.411922910000000, 0.354792775000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.543009020000000, 0.411922910000000, 0.854792775000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.924529250000000, 0.125886240000000, 0.393109715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.924529250000000, 0.125886240000000, 0.893109715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.772536420000000, 0.235022020000000, 0.138947900000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.772536420000000, 0.235022020000000, 0.638947900000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.764977980000000, 0.537514400000000, 0.138947900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.764977980000000, 0.537514400000000, 0.638947900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.868913890000000, 0.456990980000000, 0.354792775000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.868913890000000, 0.456990980000000, 0.854792775000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.874113760000000, 0.798643010000000, 0.393109715000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874113760000000, 0.798643010000000, 0.893109715000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Ho) - [ 3.919046290000000, 0.077367260000000, -0.005311690000000 ] - [ 0.077367260000000, 3.829710280000000, -0.003066710000000 ] - [ -0.319551770000000, -0.184493300000000, 4.386031260000000 ]- # 2 (Ho) - [ 3.955644720000000, -0.058741210000000, 0.002796190000000 ] - [ -0.058741210000000, 4.023473230000000, 0.001614380000000 ] - [ -0.358054890000000, -0.206723090000000, 3.503724810000000 ]- # 3 (Ho) - [ 3.785042269918804, -0.000000002931194, -0.000000003765956 ] - [ -0.000000002936066, 3.963714300081196, 0.006133413483992 ] - [ 0.000000000366945, 0.368986600225283, 4.386031260000000 ]- # 4 (Ho) - [ 3.955644722390963, 0.058741211246092, -0.002796189091317 ] - [ 0.058741211514754, 4.023473227609037, 0.001614381577474 ] - [ 0.358054892494454, -0.206723085219758, 3.503724810000000 ]- # 5 (Ho) - [ 4.057387482609037, -0.000000001382273, -0.000000000908683 ] - [ -0.000000001378573, 3.921730467390963, -0.003228761577474 ] - [ -0.000000002494454, 0.413446175219759, 3.503724810000000 ]- # 6 (Ho) - [ 3.919046295081196, -0.077367256889445, 0.005311693765956 ] - [ -0.077367257243295, 3.829710274918805, -0.003066703483992 ] - [ 0.319551769633055, -0.184493300225283, 4.386031260000000 ]- # 7 (Te) - [ 5.253576570000000, -0.218502860000000, 0.000000000000000 ] - [ 0.218502860000000, 5.253576570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.667042590000000 ]- # 8 (Te) - [ 4.931650250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.931650250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.897732090000000 ]- # 9 (Te) - [ 5.253576570286502, 0.218502859503764, 0.000000000000000 ] - [ -0.218502860496237, 5.253576569713498, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.667042590000000 ]- # 10 (O) - [ -2.008805270000000, 0.134621180000000, -0.589859390000000 ] - [ 0.048382090000000, -2.260553410000000, -0.479381790000000 ] - [ -0.521815720000000, -0.405782690000000, -2.155385250000000 ]- # 11 (O) - [ -2.028736880000000, 0.232095730000000, 0.611532260000000 ] - [ 0.032546190000000, -2.389482310000000, 0.403155020000000 ] - [ 0.636540280000000, 0.413316060000000, -2.028364020000000 ]- # 12 (O) - [ -2.277319810000000, -0.119339370000000, -0.272595990000000 ] - [ -0.181663620000000, -2.045307380000000, -0.829768340000000 ] - [ -0.179750820000000, -0.841641220000000, -2.133098310000000 ]- # 13 (O) - [ -2.233648605416672, 0.206877201305793, 0.854898456025940 ] - [ 0.144552951995722, -2.088978584583328, 0.178809116958981 ] - [ 0.818758088125606, 0.265151834174829, -2.133098310000000 ]- # 14 (O) - [ -2.276859115398987, 0.106378869560023, -0.120227113104901 ] - [ 0.020139779839602, -1.992499564601013, 0.750524112251403 ] - [ -0.090510258067692, 0.654797013871754, -2.155385250000000 ]- # 15 (O) - [ -2.413889265315865, 0.189821642914055, 0.043376358923998 ] - [ -0.009727896688107, -2.004329924684134, -0.731179983223402 ] - [ 0.039672067807477, -0.757918082151955, -2.028364020000000 ]- # 16 (O) - [ -2.184702639491978, -0.122593063149795, -0.654908618923998 ] - [ -0.322142603760655, -2.233516550508022, 0.328024963223402 ] - [ -0.676212347807477, 0.344602022151955, -2.028364020000000 ]- # 17 (O) - [ -2.276859115535571, -0.106378869560024, 0.120227113104901 ] - [ -0.020139779474503, -1.992499564464429, 0.750524112097039 ] - [ 0.090510258908410, 0.654797013871754, -2.155385250000000 ]- # 18 (O) - [ -1.972972369523313, 0.005948543294475, -0.582302466025940 ] - [ -0.056375706809777, -2.349654820476687, 0.650959223041018 ] - [ -0.639007268125606, 0.576489385825171, -2.133098310000000 ]- # 19 (O) - [ -2.413889265559584, -0.189821642914056, -0.043376358923998 ] - [ 0.009727897213955, -2.004329924440415, -0.731179983167710 ] - [ -0.039672068780596, -0.757918082151955, -2.028364020000000 ]- # 20 (O) - [ -2.118373634517968, -0.111641414636483, 0.710086503104901 ] - [ -0.197880505058963, -2.150985045482031, -0.271142322251403 ] - [ 0.612325978067692, -0.249014323871754, -2.155385250000000 ]- # 21 (O) - [ -1.972972369530951, -0.005948543294475, 0.582302466025940 ] - [ 0.056375706326140, -2.349654820469049, 0.650959222293379 ] - [ 0.639007268865782, 0.576489385825171, -2.133098310000000 ]- # 22 (O) - [ -2.277319809846776, 0.119339370000000, 0.272595990000000 ] - [ 0.181663620297889, -2.045307380153225, -0.829768340349996 ] - [ 0.179750818919386, -0.841641220000000, -2.133098310000000 ]- # 23 (O) - [ -2.118373634374628, 0.111641414636483, -0.710086503104901 ] - 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