# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3298054d-0f8d-4a53-99eb-f9abc63e5eba/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 AlInSe3 / P6_1 (169) / materials id 862787](https://mdr.nims.go.jp/datasets/0863bfbb-2548-4cc4-af74-8ab412ef4a20) ## 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_1" number: 169 Hall_symbol: "P 61"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.977390330000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.488695130000000, 6.042597290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.690587489999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.331393360000000, 0.313607440000000, 0.808817430000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.668606640000000, 0.686392560000000, 0.308817430000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.982214080000000, 0.668606640000000, 0.475484100000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.686392560000000, 0.017785920000000, 0.142150760000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.313607440000000, 0.982214080000000, 0.642150760000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.017785920000000, 0.331393360000000, 0.975484100000000 ] mass: 26.981539 - symbol: In # 7 coordinates: [ 0.996716360000000, 0.663814270000000, 0.837008390000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.003283640000000, 0.336185730000000, 0.337008390000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.667097910000000, 0.003283640000000, 0.503675060000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.336185730000000, 0.332902090000000, 0.170341720000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.663814270000000, 0.667097910000000, 0.670341720000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.332902090000000, 0.996716360000000, 0.003675060000000 ] mass: 114.818000 - symbol: Se # 13 coordinates: [ 0.366175970000000, 0.317788850000000, 0.321631660000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.633824030000000, 0.682211150000000, 0.821631660000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.951612880000000, 0.633824030000000, 0.988298330000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.682211150000000, 0.048387120000000, 0.654965000000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.317788850000000, 0.951612880000000, 0.154965000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.048387120000000, 0.366175970000000, 0.488298330000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.275700630000000, 0.292772040000000, 0.680082980000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.724299370000000, 0.707227960000000, 0.180082980000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.017071410000000, 0.724299370000000, 0.346749650000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.707227960000000, 0.982928590000000, 0.013416310000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.292772040000000, 0.017071410000000, 0.513416310000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.982928590000000, 0.275700630000000, 0.846749650000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.022945000000000, 0.639855120000000, 0.686459520000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.977055000000000, 0.360144880000000, 0.186459520000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.616910120000000, 0.977055000000000, 0.353126190000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.360144880000000, 0.383089880000000, 0.019792860000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.639855120000000, 0.616910120000000, 0.519792860000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.383089880000000, 0.022945000000000, 0.853126190000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.143320060249858, 0.082745874369693, 0.000000000000000 ] # a* - [ 0.000000000711549, 0.165491750399666, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.053502866110283 ] # c*unit_cell: lattice: - [ 6.977390330000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.488695130000000, 6.042597290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.690587489999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.331393360000000, 0.313607440000000, 0.808817430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.668606640000000, 0.686392560000000, 0.308817430000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.982214080000000, 0.668606640000000, 0.475484100000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.686392560000000, 0.017785920000000, 0.142150760000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.313607440000000, 0.982214080000000, 0.642150760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.017785920000000, 0.331393360000000, 0.975484100000000 ] mass: 26.981539 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.996716360000000, 0.663814270000000, 0.837008390000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.003283640000000, 0.336185730000000, 0.337008390000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.667097910000000, 0.003283640000000, 0.503675060000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.336185730000000, 0.332902090000000, 0.170341720000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.663814270000000, 0.667097910000000, 0.670341720000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.332902090000000, 0.996716360000000, 0.003675060000000 ] mass: 114.818000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.366175970000000, 0.317788850000000, 0.321631660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.633824030000000, 0.682211150000000, 0.821631660000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.951612880000000, 0.633824030000000, 0.988298330000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.682211150000000, 0.048387120000000, 0.654965000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.317788850000000, 0.951612880000000, 0.154965000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.048387120000000, 0.366175970000000, 0.488298330000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.275700630000000, 0.292772040000000, 0.680082980000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.724299370000000, 0.707227960000000, 0.180082980000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.017071410000000, 0.724299370000000, 0.346749650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.707227960000000, 0.982928590000000, 0.013416310000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.292772040000000, 0.017071410000000, 0.513416310000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.982928590000000, 0.275700630000000, 0.846749650000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.022945000000000, 0.639855120000000, 0.686459520000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.977055000000000, 0.360144880000000, 0.186459520000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.616910120000000, 0.977055000000000, 0.353126190000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.360144880000000, 0.383089880000000, 0.019792860000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.639855120000000, 0.616910120000000, 0.519792860000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.383089880000000, 0.022945000000000, 0.853126190000000 ] mass: 78.960000 reduced_to: 30supercell: lattice: - [ 13.954780660000001, -0.000000060000000, 0.000000000000000 ] # a - [ -6.977390260000000, 12.085194580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.690587489999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.165696680000000, 0.156803720000000, 0.808817430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.665696680000000, 0.156803720000000, 0.808817430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.165696680000000, 0.656803720000000, 0.808817430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.665696680000000, 0.656803720000000, 0.808817430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.334303320000000, 0.343196280000000, 0.308817430000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.834303320000000, 0.343196280000000, 0.308817430000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.334303320000000, 0.843196280000000, 0.308817430000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.834303320000000, 0.843196280000000, 0.308817430000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.491107040000000, 0.334303320000000, 0.475484100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.991107040000000, 0.334303320000000, 0.475484100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.491107040000000, 0.834303320000000, 0.475484100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.991107040000000, 0.834303320000000, 0.475484100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.343196280000000, 0.008892960000000, 0.142150760000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.843196280000000, 0.008892960000000, 0.142150760000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.343196280000000, 0.508892960000000, 0.142150760000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.843196280000000, 0.508892960000000, 0.142150760000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.156803720000000, 0.491107040000000, 0.642150760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.656803720000000, 0.491107040000000, 0.642150760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.156803720000000, 0.991107040000000, 0.642150760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.656803720000000, 0.991107040000000, 0.642150760000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.008892960000000, 0.165696680000000, 0.975484100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.508892960000000, 0.165696680000000, 0.975484100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.008892960000000, 0.665696680000000, 0.975484100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.508892960000000, 0.665696680000000, 0.975484100000000 ] mass: 26.981539 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.498358180000000, 0.331907135000000, 0.837008390000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.998358180000000, 0.331907135000000, 0.837008390000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.498358180000000, 0.831907135000000, 0.837008390000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.998358180000000, 0.831907135000000, 0.837008390000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.001641820000000, 0.168092865000000, 0.337008390000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.501641820000000, 0.168092865000000, 0.337008390000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.001641820000000, 0.668092865000000, 0.337008390000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.501641820000000, 0.668092865000000, 0.337008390000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 33 coordinates: [ 0.333548955000000, 0.001641820000000, 0.503675060000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.833548955000000, 0.001641820000000, 0.503675060000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.333548955000000, 0.501641820000000, 0.503675060000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 36 coordinates: [ 0.833548955000000, 0.501641820000000, 0.503675060000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 37 coordinates: [ 0.168092865000000, 0.166451045000000, 0.170341720000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.668092865000000, 0.166451045000000, 0.170341720000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.168092865000000, 0.666451045000000, 0.170341720000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.668092865000000, 0.666451045000000, 0.170341720000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.331907135000000, 0.333548955000000, 0.670341720000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.831907135000000, 0.333548955000000, 0.670341720000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.331907135000000, 0.833548955000000, 0.670341720000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 44 coordinates: [ 0.831907135000000, 0.833548955000000, 0.670341720000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 45 coordinates: [ 0.166451045000000, 0.498358180000000, 0.003675060000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.666451045000000, 0.498358180000000, 0.003675060000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.166451045000000, 0.998358180000000, 0.003675060000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 48 coordinates: [ 0.666451045000000, 0.998358180000000, 0.003675060000000 ] mass: 114.818000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.183087985000000, 0.158894425000000, 0.321631660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.683087985000000, 0.158894425000000, 0.321631660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.183087985000000, 0.658894425000000, 0.321631660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.683087985000000, 0.658894425000000, 0.321631660000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.316912015000000, 0.341105575000000, 0.821631660000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.816912015000000, 0.341105575000000, 0.821631660000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.316912015000000, 0.841105575000000, 0.821631660000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.816912015000000, 0.841105575000000, 0.821631660000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.475806440000000, 0.316912015000000, 0.988298330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.975806440000000, 0.316912015000000, 0.988298330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.475806440000000, 0.816912015000000, 0.988298330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.975806440000000, 0.816912015000000, 0.988298330000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.341105575000000, 0.024193560000000, 0.654965000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.841105575000000, 0.024193560000000, 0.654965000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.341105575000000, 0.524193560000000, 0.654965000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.841105575000000, 0.524193560000000, 0.654965000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.158894425000000, 0.475806440000000, 0.154965000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.658894425000000, 0.475806440000000, 0.154965000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.158894425000000, 0.975806440000000, 0.154965000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.658894425000000, 0.975806440000000, 0.154965000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.024193560000000, 0.183087985000000, 0.488298330000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.524193560000000, 0.183087985000000, 0.488298330000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.024193560000000, 0.683087985000000, 0.488298330000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.524193560000000, 0.683087985000000, 0.488298330000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.137850315000000, 0.146386020000000, 0.680082980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.637850315000000, 0.146386020000000, 0.680082980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.137850315000000, 0.646386020000000, 0.680082980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.637850315000000, 0.646386020000000, 0.680082980000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.362149685000000, 0.353613980000000, 0.180082980000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.862149685000000, 0.353613980000000, 0.180082980000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.362149685000000, 0.853613980000000, 0.180082980000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.862149685000000, 0.853613980000000, 0.180082980000000 ] mass: 78.960000 reduced_to: 77 - 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symbol: Se # 90 coordinates: [ 0.646386020000000, 0.008535705000000, 0.513416310000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.146386020000000, 0.508535705000000, 0.513416310000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.646386020000000, 0.508535705000000, 0.513416310000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.491464295000000, 0.137850315000000, 0.846749650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.991464295000000, 0.137850315000000, 0.846749650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.491464295000000, 0.637850315000000, 0.846749650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.991464295000000, 0.637850315000000, 0.846749650000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.011472500000000, 0.319927560000000, 0.686459520000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.511472500000000, 0.319927560000000, 0.686459520000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.011472500000000, 0.819927560000000, 0.686459520000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.511472500000000, 0.819927560000000, 0.686459520000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.488527500000000, 0.180072440000000, 0.186459520000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.988527500000000, 0.180072440000000, 0.186459520000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.488527500000000, 0.680072440000000, 0.186459520000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.988527500000000, 0.680072440000000, 0.186459520000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.308455060000000, 0.488527500000000, 0.353126190000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.808455060000000, 0.488527500000000, 0.353126190000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.308455060000000, 0.988527500000000, 0.353126190000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.808455060000000, 0.988527500000000, 0.353126190000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.180072440000000, 0.191544940000000, 0.019792860000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.680072440000000, 0.191544940000000, 0.019792860000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.180072440000000, 0.691544940000000, 0.019792860000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.680072440000000, 0.691544940000000, 0.019792860000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.319927560000000, 0.308455060000000, 0.519792860000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.819927560000000, 0.308455060000000, 0.519792860000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.319927560000000, 0.808455060000000, 0.519792860000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.819927560000000, 0.808455060000000, 0.519792860000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.191544940000000, 0.011472500000000, 0.853126190000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.691544940000000, 0.011472500000000, 0.853126190000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.191544940000000, 0.511472500000000, 0.853126190000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.691544940000000, 0.511472500000000, 0.853126190000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (Al) - [ 2.401554330000000, 0.796310000000000, -0.563812150000000 ] - [ -0.764435060000000, 2.415411320000000, -0.235277580000000 ] - [ -0.116299730000000, -0.681102780000000, 2.486760220000000 ]- # 2 (Al) - [ 2.401554330000000, 0.796310000000000, 0.563812150000000 ] - [ -0.764435060000000, 2.415411320000000, 0.235277580000000 ] - [ 0.116299730000000, 0.681102780000000, 2.486760220000000 ]- # 3 (Al) - [ 2.398144820030802, 0.766403540758771, 0.078149713148054 ] - [ -0.794341519259756, 2.418820829969198, 0.605914435400778 ] - [ -0.531702445200945, 0.441269909704517, 2.486760220000000 ]- # 4 (Al) - [ 2.425749328463572, 0.778404048171679, 0.485662436851946 ] - [ -0.782341011917735, 2.391216321536428, -0.370636855400778 ] - [ 0.648002175200945, 0.239832870295484, 2.486760220000000 ]- # 5 (Al) - [ 2.425749328463572, 0.778404048171679, -0.485662436851946 ] - [ -0.782341011917735, 2.391216321536428, 0.370636855400778 ] - [ -0.648002175200945, -0.239832870295484, 2.486760220000000 ]- # 6 (Al) - [ 2.398144820030802, 0.766403540758771, -0.078149713148054 ] - [ -0.794341519259756, 2.418820829969198, -0.605914435400778 ] - [ 0.531702445200945, -0.441269909704517, 2.486760220000000 ]- # 7 (In) - [ 2.719393010000000, -0.420923530000000, 0.590844760000000 ] - [ 0.413786170000000, 2.804747500000000, -0.003609410000000 ] - [ 0.383869840000000, -0.032839940000000, 3.874814340000000 ]- # 8 (In) - [ 2.719393010000000, -0.420923530000000, -0.590844760000000 ] - [ 0.413786170000000, 2.804747500000000, 0.003609410000000 ] - [ -0.383869840000000, 0.032839940000000, 3.874814340000000 ]- # 9 (In) - [ 2.786499444277013, -0.452530087378274, -0.298548219987425 ] - [ 0.382179612391062, 2.737641065722987, -0.509881867093816 ] - [ -0.220375142808610, -0.316021063069577, 3.874814340000000 ]- # 10 (In) - [ 2.780318308854143, -0.378610931834887, -0.292296540012575 ] - [ 0.456098768023850, 2.743822201145857, 0.513491277093816 ] - [ -0.163494697191390, 0.348861003069577, 3.874814340000000 ]- # 11 (In) - [ 2.780318308854143, -0.378610931834887, 0.292296540012575 ] - [ 0.456098768023850, 2.743822201145857, -0.513491277093816 ] - [ 0.163494697191390, -0.348861003069577, 3.874814340000000 ]- # 12 (In) - [ 2.786499444277013, -0.452530087378274, 0.298548219987425 ] - [ 0.382179612391062, 2.737641065722987, 0.509881867093816 ] - [ 0.220375142808610, 0.316021063069577, 3.874814340000000 ]- # 13 (Se) - [ -1.948674920000000, -0.740423330000000, 0.362270890000000 ] - [ -0.556188240000000, -1.544006550000000, -0.125207330000000 ] - [ 0.202665240000000, -0.173582300000000, -1.938554660000000 ]- # 14 (Se) - [ -1.948674920000000, -0.740423330000000, -0.362270890000000 ] - [ -0.556188240000000, -1.544006550000000, 0.125207330000000 ] - [ -0.202665240000000, 0.173582300000000, -1.938554660000000 ]- # 15 (Se) - [ -1.083724363437546, 0.056808804329802, -0.289568172999699 ] - [ 0.241043892512931, -2.408957106562454, -0.251132128780314 ] - [ -0.251659301781447, -0.088722096444219, -1.938554660000000 ]- # 16 (Se) - [ -2.206622921974941, 0.407261890775459, -0.072702717000301 ] - [ 0.591496982647056, -1.286058548025059, 0.376339458780314 ] - [ 0.048994061781447, 0.262304396444219, -1.938554660000000 ]- # 17 (Se) - [ -2.206622921974941, 0.407261890775459, 0.072702717000301 ] - [ 0.591496982647056, -1.286058548025059, -0.376339458780314 ] - [ -0.048994061781447, -0.262304396444219, -1.938554660000000 ]- # 18 (Se) - [ -1.083724363437546, 0.056808804329802, 0.289568172999699 ] - [ 0.241043892512931, -2.408957106562454, 0.251132128780314 ] - [ 0.251659301781447, 0.088722096444219, -1.938554660000000 ]- # 19 (Se) - [ -1.029483360000000, -0.166107650000000, 0.427277500000000 ] - [ 0.191572220000000, -2.407603960000000, -0.313308560000000 ] - [ 0.351829550000000, -0.251051760000000, -2.115894590000000 ]- # 20 (Se) - [ -1.029483360000000, -0.166107650000000, -0.427277500000000 ] - [ 0.191572220000000, -2.407603960000000, 0.313308560000000 ] - [ -0.351829550000000, 0.251051760000000, -2.115894590000000 ]- # 21 (Se) - [ -2.074100292584303, 0.411537645562820, -0.484971921500591 ] - [ 0.769217519235663, -1.362987027415697, -0.213378889238093 ] - [ -0.393331977383922, -0.179167448280342, -2.115894590000000 ]- # 22 (Se) - [ -2.052047328216512, -0.781949803372503, 0.057694421500591 ] - [ -0.424269930911020, -1.385039991783488, 0.526687449238093 ] - [ 0.041502427383922, 0.430219208280342, -2.115894590000000 ]- # 23 (Se) - [ -2.052047328216512, -0.781949803372503, -0.057694421500591 ] - [ -0.424269930911020, -1.385039991783488, -0.526687449238093 ] - [ -0.041502427383922, -0.430219208280342, -2.115894590000000 ]- # 24 (Se) - [ -2.074100292584303, 0.411537645562820, 0.484971921500591 ] - [ 0.769217519235663, -1.362987027415697, 0.213378889238093 ] - [ 0.393331977383922, 0.179167448280342, -2.115894590000000 ]- # 25 (Se) - [ -1.914762570000000, -0.632386760000000, 0.041920240000000 ] - [ -0.448266350000000, -1.496574820000000, 0.346209840000000 ] - [ 0.020922460000000, 0.399967680000000, -2.307125300000000 ]- # 26 (Se) - [ -1.914762570000000, -0.632386760000000, -0.041920240000000 ] - [ -0.448266350000000, -1.496574820000000, -0.346209840000000 ] - [ -0.020922460000000, -0.399967680000000, -2.307125300000000 ]- # 27 (Se) - [ -1.133185234698524, -0.002977533975926, 0.278866396390445 ] - [ 0.181142874295012, -2.278152155301477, -0.209408913237687 ] - [ 0.335920941711911, -0.218103221343955, -2.307125300000000 ]- # 28 (Se) - [ -2.069058280713706, 0.359183679266832, -0.320786636390445 ] - [ 0.543304090679164, -1.342279109286294, -0.136800926762313 ] - [ -0.356843401711911, -0.181864458656045, -2.307125300000000 ]- # 29 (Se) - [ -2.069058280713706, 0.359183679266832, 0.320786636390445 ] - [ 0.543304090679164, -1.342279109286294, 0.136800926762313 ] - [ 0.356843401711911, 0.181864458656045, -2.307125300000000 ]- # 30 (Se) - [ -1.133185234698524, -0.002977533975926, -0.278866396390445 ] - [ 0.181142874295012, -2.278152155301477, 0.209408913237687 ] - [ -0.335920941711911, 0.218103221343955, -2.307125300000000 ]dielectric_constant: - [ 7.638525230000000, 0.000014930000000, 0.000000000000000 ] - [ -0.000014930000000, 7.638525240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.695401070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000429960, 0.0000000000000000 ] forces: - [ -0.1032949500000000, 0.0028647200000000, -0.0080284100000000 ] - [ 0.0012896500000000, 0.0006992800000000, -0.0004614100000000 ] - [ 0.0015513800000000, -0.0004189200000000, -0.0001396700000000 ] - [ 0.0002354200000000, -0.0000695100000000, -0.0002086400000000 ] - [ 0.0000737200000000, -0.0000593000000000, -0.0002743000000000 ] - 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