# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b4c1ee24-a411-4d1f-9424-4fbd50365f37/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 [First-principles lattice thermal conductivity calculation for Li2Mg2(SO4)3 / Pbcn (60) / materials id 14646](https://mdr.nims.go.jp/datasets/d70e5098-cd6d-476c-853f-b4bc069b1b86) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.154121900000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Li # 3 coordinates: [ 0.819226599999997, 0.214423389999998, 0.277025419999997 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.180773400000003, 0.214423389999998, 0.222974580000003 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.319226599999997, 0.714423389999998, 0.222974580000003 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.680773400000003, 0.714423389999998, 0.277025419999997 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.180773400000003, 0.785576610000002, 0.722974580000003 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.819226599999997, 0.785576610000002, 0.777025419999997 ] mass: 6.941000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.681913749999998, 0.332816289999995, 0.257196190000002 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.776942859999997, 0.169965700000005, 0.485082310000002 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.223057140000003, 0.169965700000005, 0.014917689999998 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.723057140000003, 0.330034299999995, 0.985082310000002 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.276942859999997, 0.330034299999995, 0.514917689999998 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.223057140000003, 0.830034299999995, 0.514917689999998 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.776942859999997, 0.830034299999995, 0.985082310000002 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.276942859999997, 0.669965700000005, 0.014917689999998 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.723057140000003, 0.669965700000005, 0.485082310000002 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.964601279999997, 0.148294679999999, 0.568837440000005 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.035398720000003, 0.148294679999999, 0.931162559999995 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.535398720000003, 0.351705320000001, 0.068837440000005 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.464601279999997, 0.351705320000001, 0.431162559999995 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.035398720000003, 0.851705320000001, 0.431162559999995 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.964601279999997, 0.851705320000001, 0.068837440000005 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.464601279999997, 0.648294679999999, 0.931162559999995 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.535398720000003, 0.648294679999999, 0.568837440000005 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.818086250000002, 0.167183710000005, 0.757196190000002 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.181913749999998, 0.832816289999995, 0.242803809999998 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.318086250000002, 0.332816289999995, 0.242803809999998 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.578880830000002, 0.151248729999994, 0.668259309999997 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.421119169999998, 0.151248729999994, 0.831740690000003 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.921119169999998, 0.348751270000006, 0.168259309999997 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.078880830000002, 0.348751270000006, 0.331740690000003 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.421119169999998, 0.848751270000005, 0.331740690000003 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.578880830000002, 0.848751270000005, 0.168259309999997 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.078880830000002, 0.651248729999995, 0.831740690000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.921119169999998, 0.651248729999995, 0.668259309999997 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.562708160000000, 0.953370749999999, 0.859353669999996 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.437291840000000, 0.953370749999999, 0.640646330000004 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.937291840000000, 0.546629250000001, 0.359353669999996 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.062708160000000, 0.546629250000001, 0.140646330000004 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.437291840000000, 0.046629250000001, 0.140646330000004 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.562708160000000, 0.046629250000001, 0.359353669999996 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.062708160000000, 0.453370749999999, 0.640646330000004 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.937291840000000, 0.453370749999999, 0.859353669999996 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.660120820000003, 0.432257469999998, 0.607544349999998 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.339879179999997, 0.432257469999998, 0.892455650000002 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.839879179999997, 0.067742530000002, 0.107544349999998 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.160120820000003, 0.067742530000002, 0.392455650000002 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.339879179999997, 0.567742530000002, 0.392455650000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.660120820000003, 0.567742530000002, 0.107544349999998 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.160120820000003, 0.932257469999998, 0.892455650000002 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.839879179999997, 0.932257469999998, 0.607544349999998 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.681913749999998, 0.667183710000005, 0.757196190000002 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.318086250000002, 0.667183710000005, 0.742803809999998 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.818086250000002, 0.832816289999995, 0.257196190000002 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.181913749999998, 0.167183710000005, 0.742803809999998 ] mass: 15.999400 reduced_to: 56 - symbol: Mg # 57 coordinates: [ 0.389340460000002, 0.246081180000003, 0.041424520000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.610659539999998, 0.246081180000003, 0.458575480000000 ] mass: 24.305000 reduced_to: 58 - symbol: Mg # 59 coordinates: [ 0.889340460000002, 0.253918819999997, 0.958575480000000 ] mass: 24.305000 reduced_to: 59 - symbol: Mg # 60 coordinates: [ 0.110659539999998, 0.253918819999997, 0.541424520000000 ] mass: 24.305000 reduced_to: 60 - symbol: Mg # 61 coordinates: [ 0.389340460000002, 0.753918819999997, 0.541424520000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.610659539999998, 0.753918819999997, 0.958575480000000 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.110659539999998, 0.746081180000003, 0.041424520000000 ] mass: 24.305000 reduced_to: 63 - symbol: Mg # 64 coordinates: [ 0.889340460000002, 0.746081180000003, 0.458575480000000 ] mass: 24.305000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.952952730000001, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.000000000000000, 0.547047269999999, 0.750000000000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.648486740000000, 0.604941349999998, 0.604657820000001 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.000000000000000, 0.452952730000001, 0.250000000000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.500000000000000, 0.047047269999999, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.351513260000000, 0.604941349999998, 0.895342179999999 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.851513260000000, 0.895058650000002, 0.104657820000001 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.148486740000000, 0.895058650000002, 0.395342179999999 ] mass: 32.065000 reduced_to: 72 - symbol: S # 73 coordinates: [ 0.351513260000000, 0.395058650000002, 0.395342179999999 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.648486740000000, 0.395058650000002, 0.104657820000001 ] mass: 32.065000 reduced_to: 74 - symbol: S # 75 coordinates: [ 0.148486740000000, 0.104941349999998, 0.895342179999999 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.851513260000000, 0.104941349999998, 0.604657820000001 ] mass: 32.065000 reduced_to: 76nac: born_effective_charge: - # 1 (Li) - [ 1.054023060000000, -0.007376150000000, 0.044850320000000 ] - [ -0.006658730000000, 1.107781849473685, 0.005598250000000 ] - [ -0.039399710000000, 0.049247480000000, 1.116663170000000 ] - # 2 (Li) - [ 1.054023060000000, 0.007376150000000, 0.044850320000000 ] - [ 0.006658730000000, 1.107781849473685, -0.005598250000000 ] - [ -0.039399710000000, -0.049247480000000, 1.116663170000000 ] - # 3 (Li) - [ 1.054023060000000, -0.007376150000000, -0.044850320000000 ] - [ -0.006658730000000, 1.107781849473685, -0.005598250000000 ] - [ 0.039399710000000, -0.049247480000000, 1.116663170000000 ] - # 4 (Li) - [ 1.054023060000000, 0.007376150000000, -0.044850320000000 ] - [ 0.006658730000000, 1.107781849473685, 0.005598250000000 ] - [ 0.039399710000000, 0.049247480000000, 1.116663170000000 ] - # 5 (Li) - [ 1.054023060000000, -0.007376150000000, 0.044850320000000 ] - [ -0.006658730000000, 1.107781849473685, 0.005598250000000 ] - [ -0.039399710000000, 0.049247480000000, 1.116663170000000 ] - # 6 (Li) - [ 1.054023060000000, 0.007376150000000, 0.044850320000000 ] - [ 0.006658730000000, 1.107781849473685, -0.005598250000000 ] - [ -0.039399710000000, -0.049247480000000, 1.116663170000000 ] - # 7 (Li) - [ 1.054023060000000, -0.007376150000000, -0.044850320000000 ] - [ -0.006658730000000, 1.107781849473685, -0.005598250000000 ] - [ 0.039399710000000, -0.049247480000000, 1.116663170000000 ] - # 8 (Li) - [ 1.054023060000000, 0.007376150000000, -0.044850320000000 ] - [ 0.006658730000000, 1.107781849473685, 0.005598250000000 ] - [ 0.039399710000000, 0.049247480000000, 1.116663170000000 ] - # 9 (O) - [ -1.161937720000000, 0.154107990000000, -0.140082730000000 ] - [ 0.144711350000000, -1.155333250526315, 0.530143240000000 ] - [ -0.222762740000000, 0.508827160000000, -2.066714640000000 ] - # 10 (O) - [ -1.676332710000000, 0.423196420000000, -0.579583640000000 ] - [ 0.381950270000000, -1.105082900526315, 0.368949530000000 ] - [ -0.540234630000000, 0.355719530000000, -1.679488030000000 ] - # 11 (O) - [ -1.676332710000000, -0.423196420000000, -0.579583640000000 ] - [ -0.381950270000000, -1.105082900526315, -0.368949530000000 ] - [ -0.540234630000000, -0.355719530000000, -1.679488030000000 ] - # 12 (O) - [ -1.676332710000000, 0.423196420000000, 0.579583640000000 ] - [ 0.381950270000000, -1.105082900526315, -0.368949530000000 ] - [ 0.540234630000000, -0.355719530000000, -1.679488030000000 ] - # 13 (O) - [ -1.676332710000000, -0.423196420000000, 0.579583640000000 ] - [ -0.381950270000000, -1.105082900526315, 0.368949530000000 ] - [ 0.540234630000000, 0.355719530000000, -1.679488030000000 ] - # 14 (O) - [ -1.676332710000000, 0.423196420000000, -0.579583640000000 ] - [ 0.381950270000000, -1.105082900526315, 0.368949530000000 ] - [ -0.540234630000000, 0.355719530000000, -1.679488030000000 ] - # 15 (O) - [ -1.676332710000000, -0.423196420000000, -0.579583640000000 ] - [ -0.381950270000000, -1.105082900526315, -0.368949530000000 ] - [ -0.540234630000000, -0.355719530000000, -1.679488030000000 ] - # 16 (O) - [ -1.676332710000000, 0.423196420000000, 0.579583640000000 ] - [ 0.381950270000000, -1.105082900526315, -0.368949530000000 ] - [ 0.540234630000000, -0.355719530000000, -1.679488030000000 ] - # 17 (O) - [ -1.676332710000000, -0.423196420000000, 0.579583640000000 ] - [ -0.381950270000000, -1.105082900526315, 0.368949530000000 ] - [ 0.540234630000000, 0.355719530000000, -1.679488030000000 ] - # 18 (O) - [ -2.171395720000000, -0.387287360000000, 0.238766970000000 ] - [ -0.429904530000000, -1.042328880526315, 0.077435410000000 ] - [ 0.202174950000000, 0.043033000000000, -0.936252410000000 ] - # 19 (O) - [ -2.171395720000000, 0.387287360000000, 0.238766970000000 ] - [ 0.429904530000000, -1.042328880526315, -0.077435410000000 ] - [ 0.202174950000000, -0.043033000000000, -0.936252410000000 ] - # 20 (O) - [ -2.171395720000000, -0.387287360000000, -0.238766970000000 ] - [ -0.429904530000000, -1.042328880526315, -0.077435410000000 ] - [ -0.202174950000000, -0.043033000000000, -0.936252410000000 ] - # 21 (O) - [ -2.171395720000000, 0.387287360000000, -0.238766970000000 ] - [ 0.429904530000000, -1.042328880526315, 0.077435410000000 ] - [ -0.202174950000000, 0.043033000000000, -0.936252410000000 ] - # 22 (O) - [ -2.171395720000000, -0.387287360000000, 0.238766970000000 ] - [ -0.429904530000000, -1.042328880526315, 0.077435410000000 ] - [ 0.202174950000000, 0.043033000000000, -0.936252410000000 ] - # 23 (O) - [ -2.171395720000000, 0.387287360000000, 0.238766970000000 ] - [ 0.429904530000000, -1.042328880526315, -0.077435410000000 ] - [ 0.202174950000000, -0.043033000000000, -0.936252410000000 ] - # 24 (O) - [ -2.171395720000000, -0.387287360000000, -0.238766970000000 ] - [ -0.429904530000000, -1.042328880526315, -0.077435410000000 ] - [ -0.202174950000000, -0.043033000000000, -0.936252410000000 ] - # 25 (O) - [ -2.171395720000000, 0.387287360000000, -0.238766970000000 ] - [ 0.429904530000000, -1.042328880526315, 0.077435410000000 ] - [ -0.202174950000000, 0.043033000000000, -0.936252410000000 ] - # 26 (O) - [ -1.161937720000000, 0.154107990000000, 0.140082730000000 ] - [ 0.144711350000000, -1.155333250526315, -0.530143240000000 ] - [ 0.222762740000000, -0.508827160000000, -2.066714640000000 ] - # 27 (O) - [ -1.161937720000000, 0.154107990000000, 0.140082730000000 ] - [ 0.144711350000000, -1.155333250526315, -0.530143240000000 ] - [ 0.222762740000000, -0.508827160000000, -2.066714640000000 ] - # 28 (O) - [ -1.161937720000000, -0.154107990000000, -0.140082730000000 ] - [ -0.144711350000000, -1.155333250526315, -0.530143240000000 ] - [ -0.222762740000000, -0.508827160000000, -2.066714640000000 ] - # 29 (O) - [ -1.485531280000000, -0.579905890000000, 0.376535000000000 ] - [ -0.582904780000000, -1.499809470526316, 0.409006710000000 ] - [ 0.467668390000000, 0.490270150000000, -1.451222330000000 ] - # 30 (O) - [ -1.485531280000000, 0.579905890000000, 0.376535000000000 ] - [ 0.582904780000000, -1.499809470526316, -0.409006710000000 ] - [ 0.467668390000000, -0.490270150000000, -1.451222330000000 ] - # 31 (O) - [ -1.485531280000000, -0.579905890000000, -0.376535000000000 ] - [ -0.582904780000000, -1.499809470526316, -0.409006710000000 ] - [ -0.467668390000000, -0.490270150000000, -1.451222330000000 ] - # 32 (O) - [ -1.485531280000000, 0.579905890000000, -0.376535000000000 ] - [ 0.582904780000000, -1.499809470526316, 0.409006710000000 ] - [ -0.467668390000000, 0.490270150000000, -1.451222330000000 ] - # 33 (O) - [ -1.485531280000000, -0.579905890000000, 0.376535000000000 ] - [ -0.582904780000000, -1.499809470526316, 0.409006710000000 ] - [ 0.467668390000000, 0.490270150000000, -1.451222330000000 ] - # 34 (O) - [ -1.485531280000000, 0.579905890000000, 0.376535000000000 ] - [ 0.582904780000000, -1.499809470526316, -0.409006710000000 ] - [ 0.467668390000000, -0.490270150000000, -1.451222330000000 ] - # 35 (O) - [ -1.485531280000000, -0.579905890000000, -0.376535000000000 ] - [ -0.582904780000000, -1.499809470526316, -0.409006710000000 ] - [ -0.467668390000000, -0.490270150000000, -1.451222330000000 ] - # 36 (O) - [ -1.485531280000000, 0.579905890000000, -0.376535000000000 ] - [ 0.582904780000000, -1.499809470526316, 0.409006710000000 ] - [ -0.467668390000000, 0.490270150000000, -1.451222330000000 ] - # 37 (O) - [ -1.140791340000000, 0.372107170000000, -0.380374940000000 ] - [ 0.447855200000000, -1.546788990526315, 0.579224360000000 ] - [ -0.400299160000000, 0.526841840000000, -1.430267300000000 ] - # 38 (O) - [ -1.140791340000000, -0.372107170000000, -0.380374940000000 ] - [ -0.447855200000000, -1.546788990526315, -0.579224360000000 ] - [ -0.400299160000000, -0.526841840000000, -1.430267300000000 ] - # 39 (O) - [ -1.140791340000000, 0.372107170000000, 0.380374940000000 ] - [ 0.447855200000000, -1.546788990526315, -0.579224360000000 ] - [ 0.400299160000000, -0.526841840000000, -1.430267300000000 ] - # 40 (O) - [ -1.140791340000000, -0.372107170000000, 0.380374940000000 ] - [ -0.447855200000000, -1.546788990526315, 0.579224360000000 ] - [ 0.400299160000000, 0.526841840000000, -1.430267300000000 ] - # 41 (O) - [ -1.140791340000000, 0.372107170000000, -0.380374940000000 ] - [ 0.447855200000000, -1.546788990526315, 0.579224360000000 ] - [ -0.400299160000000, 0.526841840000000, -1.430267300000000 ] - # 42 (O) - [ -1.140791340000000, -0.372107170000000, -0.380374940000000 ] - [ -0.447855200000000, -1.546788990526315, -0.579224360000000 ] - [ -0.400299160000000, -0.526841840000000, -1.430267300000000 ] - # 43 (O) - [ -1.140791340000000, 0.372107170000000, 0.380374940000000 ] - [ 0.447855200000000, -1.546788990526315, -0.579224360000000 ] - [ 0.400299160000000, -0.526841840000000, -1.430267300000000 ] - # 44 (O) - [ -1.140791340000000, -0.372107170000000, 0.380374940000000 ] - [ -0.447855200000000, -1.546788990526315, 0.579224360000000 ] - [ 0.400299160000000, 0.526841840000000, -1.430267300000000 ] - # 45 (O) - [ -0.911144960000000, -0.028644870000000, -0.062137870000000 ] - [ 0.056929130000000, -2.407303980526315, -0.031323830000000 ] - [ -0.051712260000000, -0.035527210000000, -1.038421030000000 ] - # 46 (O) - [ -0.911144960000000, 0.028644870000000, -0.062137870000000 ] - [ -0.056929130000000, -2.407303980526315, 0.031323830000000 ] - [ -0.051712260000000, 0.035527210000000, -1.038421030000000 ] - # 47 (O) - [ -0.911144960000000, -0.028644870000000, 0.062137870000000 ] - [ 0.056929130000000, -2.407303980526315, 0.031323830000000 ] - [ 0.051712260000000, 0.035527210000000, -1.038421030000000 ] - # 48 (O) - [ -0.911144960000000, 0.028644870000000, 0.062137870000000 ] - [ -0.056929130000000, -2.407303980526315, -0.031323830000000 ] - [ 0.051712260000000, -0.035527210000000, -1.038421030000000 ] - # 49 (O) - [ -0.911144960000000, -0.028644870000000, -0.062137870000000 ] - [ 0.056929130000000, -2.407303980526315, -0.031323830000000 ] - [ -0.051712260000000, -0.035527210000000, -1.038421030000000 ] - # 50 (O) - [ -0.911144960000000, 0.028644870000000, -0.062137870000000 ] - [ -0.056929130000000, -2.407303980526315, 0.031323830000000 ] - [ -0.051712260000000, 0.035527210000000, -1.038421030000000 ] - # 51 (O) - [ -0.911144960000000, -0.028644870000000, 0.062137870000000 ] - [ 0.056929130000000, -2.407303980526315, 0.031323830000000 ] - [ 0.051712260000000, 0.035527210000000, -1.038421030000000 ] - # 52 (O) - [ -0.911144960000000, 0.028644870000000, 0.062137870000000 ] - [ -0.056929130000000, -2.407303980526315, -0.031323830000000 ] - [ 0.051712260000000, -0.035527210000000, -1.038421030000000 ] - # 53 (O) - [ -1.161937720000000, -0.154107990000000, -0.140082730000000 ] - [ -0.144711350000000, -1.155333250526315, -0.530143240000000 ] - [ -0.222762740000000, -0.508827160000000, -2.066714640000000 ] - # 54 (O) - [ -1.161937720000000, 0.154107990000000, -0.140082730000000 ] - [ 0.144711350000000, -1.155333250526315, 0.530143240000000 ] - [ -0.222762740000000, 0.508827160000000, -2.066714640000000 ] - # 55 (O) - [ -1.161937720000000, -0.154107990000000, 0.140082730000000 ] - [ -0.144711350000000, -1.155333250526315, 0.530143240000000 ] - [ 0.222762740000000, 0.508827160000000, -2.066714640000000 ] - # 56 (O) - [ -1.161937720000000, -0.154107990000000, 0.140082730000000 ] - [ -0.144711350000000, -1.155333250526315, 0.530143240000000 ] - [ 0.222762740000000, 0.508827160000000, -2.066714640000000 ] - # 57 (Mg) - [ 2.379985630000000, 0.014659070000000, 0.021979560000000 ] - [ -0.028001560000000, 2.367460749473684, -0.017038540000000 ] - [ 0.133701300000000, 0.026037520000000, 2.381324560000000 ] - # 58 (Mg) - [ 2.379985630000000, -0.014659070000000, 0.021979560000000 ] - [ 0.028001560000000, 2.367460749473684, 0.017038540000000 ] - [ 0.133701300000000, -0.026037520000000, 2.381324560000000 ] - # 59 (Mg) - [ 2.379985630000000, -0.014659070000000, -0.021979560000000 ] - [ 0.028001560000000, 2.367460749473684, -0.017038540000000 ] - [ -0.133701300000000, 0.026037520000000, 2.381324560000000 ] - # 60 (Mg) - [ 2.379985630000000, 0.014659070000000, -0.021979560000000 ] - [ -0.028001560000000, 2.367460749473684, 0.017038540000000 ] - [ -0.133701300000000, -0.026037520000000, 2.381324560000000 ] - # 61 (Mg) - [ 2.379985630000000, -0.014659070000000, 0.021979560000000 ] - [ 0.028001560000000, 2.367460749473684, 0.017038540000000 ] - [ 0.133701300000000, -0.026037520000000, 2.381324560000000 ] - # 62 (Mg) - [ 2.379985630000000, 0.014659070000000, 0.021979560000000 ] - [ -0.028001560000000, 2.367460749473684, -0.017038540000000 ] - [ 0.133701300000000, 0.026037520000000, 2.381324560000000 ] - # 63 (Mg) - [ 2.379985630000000, -0.014659070000000, -0.021979560000000 ] - [ 0.028001560000000, 2.367460749473684, -0.017038540000000 ] - [ -0.133701300000000, 0.026037520000000, 2.381324560000000 ] - # 64 (Mg) - [ 2.379985630000000, 0.014659070000000, -0.021979560000000 ] - [ -0.028001560000000, 2.367460749473684, 0.017038540000000 ] - [ -0.133701300000000, -0.026037520000000, 2.381324560000000 ] - # 65 (S) - [ 3.200799440000000, 0.000000000000000, -0.010326270000000 ] - [ 0.000000000000000, 3.578628389473684, 0.000000000000000 ] - [ -0.212771570000000, -0.000000000000000, 3.466719420000000 ] - # 66 (S) - [ 3.200799440000000, 0.000000000000000, 0.010326270000000 ] - [ 0.000000000000000, 3.578628389473684, 0.000000000000000 ] - [ 0.212771570000000, -0.000000000000000, 3.466719420000000 ] - # 67 (S) - [ 3.512725320000000, 0.149740490000000, -0.148581160000000 ] - [ -0.050824350000000, 3.492090679473685, 0.010485900000000 ] - [ -0.024845950000000, 0.086162700000000, 3.371018300000000 ] - # 68 (S) - [ 3.200799440000000, 0.000000000000000, 0.010326270000000 ] - [ 0.000000000000000, 3.578628389473684, 0.000000000000000 ] - [ 0.212771570000000, -0.000000000000000, 3.466719420000000 ] - # 69 (S) - [ 3.200799440000000, 0.000000000000000, -0.010326270000000 ] - [ 0.000000000000000, 3.578628389473684, 0.000000000000000 ] - [ -0.212771570000000, -0.000000000000000, 3.466719420000000 ] - # 70 (S) - [ 3.512725320000000, -0.149740490000000, -0.148581160000000 ] - [ 0.050824350000000, 3.492090679473685, -0.010485900000000 ] - [ -0.024845950000000, -0.086162700000000, 3.371018300000000 ] - # 71 (S) - [ 3.512725320000000, 0.149740490000000, 0.148581160000000 ] - [ -0.050824350000000, 3.492090679473685, -0.010485900000000 ] - [ 0.024845950000000, -0.086162700000000, 3.371018300000000 ] - # 72 (S) - [ 3.512725320000000, -0.149740490000000, 0.148581160000000 ] - [ 0.050824350000000, 3.492090679473685, 0.010485900000000 ] - [ 0.024845950000000, 0.086162700000000, 3.371018300000000 ] - # 73 (S) - [ 3.512725320000000, 0.149740490000000, -0.148581160000000 ] - [ -0.050824350000000, 3.492090679473685, 0.010485900000000 ] - [ -0.024845950000000, 0.086162700000000, 3.371018300000000 ] - # 74 (S) - [ 3.512725320000000, -0.149740490000000, -0.148581160000000 ] - [ 0.050824350000000, 3.492090679473685, -0.010485900000000 ] - [ -0.024845950000000, -0.086162700000000, 3.371018300000000 ] - # 75 (S) - [ 3.512725320000000, 0.149740490000000, 0.148581160000000 ] - [ -0.050824350000000, 3.492090679473685, -0.010485900000000 ] - [ 0.024845950000000, -0.086162700000000, 3.371018300000000 ] - # 76 (S) - [ 3.512725320000000, -0.149740490000000, 0.148581160000000 ] - [ 0.050824350000000, 3.492090679473685, 0.010485900000000 ] - [ 0.024845950000000, 0.086162700000000, 3.371018300000000 ] dielectric_constant: - [ 2.392955540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.406123660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.400705390000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0180177332170086, -0.0082080952466595, -0.0225385993828914 ] - [ 0.0167208591383735, 0.0192199042000679, -0.0158432367972861 ] - [ -0.0072353191232951, 0.0024541288077886, -0.0290108153794212 ] - [ -0.0061215779722014, 0.0226314235856654, -0.0187175038297431 ] - [ -0.0141516595073787, 0.0261318117033557, 0.0041059652077902 ] - [ 0.0048963027481174, -0.0006483755126780, -0.0295906375158315 ] - [ -0.0261972294597873, -0.0045811963752260, -0.0138822839764524 ] - [ -0.0075334746093255, -0.0054258574250438, 0.0285272997585426 ] - [ 0.0018495882830843, -0.0222369916078771, -0.0200523122710145 ] - [ 0.0132338850802304, 0.0052081805269926, -0.0264147523418545 ] - [ 0.0093622974204712, 0.0190684397228197, 0.0211835311869346 ] - [ 0.0292318065472165, 0.0063304236739274, 0.0023296399066567 ] - [ -0.0275704435602864, -0.0116576184397331, -0.0019926299713329 ] - [ 0.0249693144626886, -0.0137569410577710, -0.0093423716473059 ] - [ -0.0217047099604084, 0.0187875453498001, -0.0087139947936497 ] - [ 0.0231325266297962, -0.0115049426029166, 0.0152486887116685 ] - [ -0.0222900310217126, 0.0002502302880172, 0.0200771487481178 ] - [ 0.0107956711360870, 0.0270891084511200, 0.0070451180291687 ] - [ 0.0162404421306681, -0.0222872170542406, -0.0118121968904006 ] - [ 0.0122380423589521, 0.0271115000250196, 0.0038983183058669 ] - [ -0.0034118886831875, -0.0049810284188119, -0.0293861935524921 ] - [ -0.0269000279856195, -0.0008224015182538, -0.0132556459712707 ] - [ -0.0015464072166867, 0.0157181310184752, -0.0255058617185585 ] - [ 0.0249460217684673, 0.0137440919716338, -0.0094231594384488 ] - [ 0.0009263849777829, -0.0268006582135462, 0.0134486627660009 ] - [ -0.0299435196723581, 0.0002907746050612, 0.0018168873823531 ] - [ -0.0253732330687038, 0.0034643902927475, 0.0156268052890139 ] - [ -0.0010979139405957, 0.0289053049716761, -0.0079547425774466 ] - [ 0.0120966741826082, -0.0169655039396589, 0.0215833767004433 ] - [ -0.0176063971317664, 0.0181420949347424, 0.0161517544377482 ] - [ -0.0136302774728415, 0.0211138019274670, 0.0163836169444064 ] - [ 0.0245374403061504, 0.0031578029927850, 0.0169688627633340 ] - [ -0.0026088044135321, -0.0139112444450404, -0.0264513027566180 ] - [ -0.0047410917627513, 0.0223537804099133, 0.0194378638302296 ] - [ -0.0012068533500102, 0.0274974233091843, 0.0119346225892189 ] - [ 0.0178785037050932, -0.0138130780750403, 0.0197372231927343 ] - [ -0.0206883796256690, 0.0205015109025272, -0.0071888106928587 ] - [ 0.0223391381151333, -0.0035201694245994, 0.0197122123440043 ] - [ -0.0113541296117566, -0.0266529216812379, -0.0077913738591619 ] - [ -0.0113399297945060, -0.0191806845294320, -0.0200874919598760 ] - [ -0.0290862536293269, -0.0066587248537898, 0.0031066433866780 ] - [ -0.0146751575060146, 0.0063572341605209, 0.0253815942368081 ] - [ 0.0143750583470948, -0.0015750327703924, -0.0262845385976207 ] - [ 0.0183556009211878, 0.0236016100110771, 0.0024568108814301 ] - [ -0.0117933254086748, 0.0150356780557718, -0.0231267347718671 ] - [ -0.0223845984150024, 0.0189886603753574, -0.0061935878897781 ] - [ 0.0161606549003007, -0.0239383021394932, 0.0081111604516075 ] - [ 0.0231662668367285, 0.0013785731040540, 0.0190111445485608 ] - [ -0.0136751542508672, 0.0073256646025310, -0.0256773206224133 ] - [ -0.0238638849666758, -0.0178250587419195, -0.0035752307819753 ] - [ -0.0096466441711001, -0.0271125972148769, -0.0084763983212230 ] - [ -0.0058137188388879, -0.0254231836540026, 0.0148277579612434 ] - [ 0.0103973803338909, -0.0137227423388377, -0.0245678819781903 ] - [ -0.0255128823133056, 0.0070735583577271, -0.0141087777013904 ] - [ -0.0201430212695222, -0.0126379067746443, -0.0182904895093318 ] - [ 0.0006082042782828, 0.0122545161730059, -0.0273762108576299 ] - [ -0.0115898373788381, 0.0243193118327637, 0.0132002553578666 ] - [ -0.0129870606563956, -0.0004048802173252, -0.0270401983631171 ] - [ 0.0007317964579678, 0.0060169010746249, 0.0293813099674314 ] - [ -0.0201490403924479, -0.0221442146731955, 0.0019104784141502 ] - [ -0.0295735070442554, -0.0033356669858721, 0.0037790219452575 ] - [ -0.0233582351098012, 0.0092482096868181, -0.0163970567524753 ] - [ 0.0219605143983352, 0.0005839024845867, -0.0204302438861851 ] - [ -0.0067473501770541, -0.0125994453462906, -0.0263766419878278 ] - [ -0.0032792589528133, -0.0167250533722561, -0.0246884396107891 ] - [ -0.0130487124800762, -0.0052939815148125, 0.0264897123867574 ] - [ 0.0256394338330169, 0.0110008284942151, 0.0110272936463674 ] - [ 0.0297657951143769, -0.0028675702315596, -0.0024030152259209 ] - [ 0.0072616013645597, 0.0058932521319298, -0.0285050648996232 ] - [ 0.0096525605572272, 0.0279138189104584, -0.0052580213505837 ] - [ -0.0051147062462519, -0.0163276404998750, 0.0246424011760501 ] - [ 0.0122732930363689, -0.0257992832383571, 0.0091522271841581 ] - [ -0.0091894893939531, 0.0236526306000262, 0.0160033231041908 ] - [ -0.0005472664508056, 0.0126894962320937, -0.0271786163151751 ] - [ -0.0275220289760033, 0.0115399578281164, 0.0030606035955888 ] - [ -0.0174018544454929, 0.0134283074326511, -0.0204170522199480 ] - # 2 - [ 0.0295048138169075, 0.0043804463079592, 0.0032058776914772 ] - [ 0.0071364752563926, 0.0213908854146585, -0.0197863776900131 ] - [ 0.0249402924329587, 0.0014134649297906, 0.0166127640761782 ] - [ 0.0029980454700460, 0.0043619209158447, 0.0295293983901375 ] - [ 0.0041323602296865, 0.0122144889150026, 0.0270874483751679 ] - [ 0.0114486749853621, 0.0187113291369656, -0.0204649457123073 ] - [ -0.0197299921891477, -0.0208076690564544, 0.0088186346252263 ] - [ -0.0217654491183141, -0.0115466954395263, 0.0171154622813672 ] - [ 0.0262350969954295, -0.0145269890318836, -0.0008284173513037 ] - [ -0.0032906531483181, 0.0165312008747871, 0.0248171513170811 ] - [ 0.0286450270196278, -0.0078491473461767, -0.0042253180924989 ] - [ 0.0010331418055551, 0.0299818698062473, 0.0001417777516138 ] - [ -0.0053332969626254, 0.0020163612137954, 0.0294531871104631 ] - [ 0.0256047381687295, -0.0042013946835407, 0.0150580764383743 ] - [ -0.0022964541098087, -0.0138466733073936, 0.0265140705445214 ] - [ 0.0070110166358030, -0.0155703414251631, 0.0246659707620913 ] - [ 0.0264271396352464, 0.0137710582149947, -0.0034589371689022 ] - [ 0.0293329789158095, 0.0062395018622012, -0.0008030967788883 ] - [ -0.0167090216764063, 0.0216308101416873, -0.0123659470818722 ] - [ 0.0065954320436991, -0.0232098890926653, -0.0178269830443383 ] - [ 0.0242348233742085, -0.0058308888707806, 0.0166935338079606 ] - [ 0.0164813538774803, -0.0213239919315967, -0.0131777214444100 ] - [ -0.0266254903516197, 0.0087030690478011, 0.0107396393181992 ] - [ -0.0240978429325425, -0.0132443087373490, -0.0119950928328333 ] - [ -0.0243679306323839, -0.0151787310289686, -0.0087068984745174 ] - [ 0.0054738681574337, 0.0207745656205090, -0.0209392977598151 ] - [ -0.0140181702490340, 0.0245062749290535, 0.0101456094923243 ] - [ 0.0095424704143810, 0.0284393836175503, -0.0003777801536282 ] - [ -0.0080030263678233, -0.0285735017014594, -0.0044166242168225 ] - [ 0.0140265940765999, 0.0263428399449507, 0.0030511378607012 ] - [ 0.0072602993133843, 0.0238107334483623, -0.0167432680958979 ] - [ -0.0271027799722762, 0.0107490743036397, 0.0070637609946273 ] - [ 0.0195313836787454, -0.0176267695538280, -0.0144160343607345 ] - [ 0.0015013405380808, 0.0116878873951692, 0.0275887525058050 ] - [ 0.0291558018100113, -0.0028470469672304, 0.0064678856190975 ] - [ 0.0160114616327855, 0.0234473032673369, 0.0096879856457041 ] - [ -0.0155503096240412, -0.0128042307844811, 0.0222314989286418 ] - [ -0.0220634284479785, -0.0199194948471150, 0.0040520180350899 ] - [ 0.0147584463050118, -0.0058025415887215, -0.0254660317633753 ] - [ -0.0142389884567893, 0.0237925893158560, 0.0114526809688578 ] - 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