# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a6ff0ffa-da44-42eb-b8f2-a260e60be206/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 Lu2TeO6 / P4_2/mnm (136) / materials id 756389](https://mdr.nims.go.jp/datasets/e1536c57-ae10-4148-95a4-c64c628a7474) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.852100130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.852100130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.775518790000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665478231768367 ] mass: 174.966800 - symbol: Lu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334521768231633 ] mass: 174.966800 - symbol: Lu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.834521768231633 ] mass: 174.966800 - symbol: Lu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.165478231768367 ] mass: 174.966800 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 7 coordinates: [ 0.814242260600943, 0.814242260600943, 0.850357203709482 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.814242260600943, 0.814242260600943, 0.149642796290518 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.783575073036750, 0.783575073036750, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.283575073036750, 0.716424926963250, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.314242260600943, 0.685757739399057, 0.649642796290518 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.314242260600943, 0.685757739399057, 0.350357203709481 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.685757739399057, 0.314242260600943, 0.649642796290518 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.685757739399057, 0.314242260600943, 0.350357203709481 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.716424926963250, 0.283575073036750, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.216424926963251, 0.216424926963251, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.185757739399057, 0.185757739399057, 0.850357203709482 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.185757739399057, 0.185757739399057, 0.149642796290518 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206096323902532, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206096323902532, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102296361091645 ] # c*unit_cell: lattice: - [ 4.852100130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.852100130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.775518790000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665478231768367 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334521768231633 ] mass: 174.966800 reduced_to: 2 - symbol: Lu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.834521768231633 ] mass: 174.966800 reduced_to: 3 - symbol: Lu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.165478231768367 ] mass: 174.966800 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.814242260600943, 0.814242260600943, 0.850357203709482 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.814242260600943, 0.814242260600943, 0.149642796290518 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.783575073036750, 0.783575073036750, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.283575073036750, 0.716424926963250, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.314242260600943, 0.685757739399057, 0.649642796290518 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.314242260600943, 0.685757739399057, 0.350357203709481 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.685757739399057, 0.314242260600943, 0.649642796290518 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.685757739399057, 0.314242260600943, 0.350357203709481 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.716424926963250, 0.283575073036750, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.216424926963251, 0.216424926963251, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.185757739399057, 0.185757739399057, 0.850357203709482 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.185757739399057, 0.185757739399057, 0.149642796290518 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.704200260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.704200260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.775518790000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665478231768367 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.665478231768367 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.665478231768367 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665478231768367 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334521768231633 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.334521768231633 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.334521768231633 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334521768231633 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.834521768231633 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.834521768231633 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.834521768231633 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.834521768231633 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.165478231768367 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.165478231768367 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.165478231768367 ] mass: 174.966800 reduced_to: 13 - symbol: Lu # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.165478231768367 ] mass: 174.966800 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.407121130300471, 0.407121130300471, 0.850357203709482 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.907121130300471, 0.407121130300471, 0.850357203709482 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.407121130300471, 0.907121130300471, 0.850357203709482 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.907121130300471, 0.907121130300471, 0.850357203709482 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.407121130300471, 0.407121130300471, 0.149642796290518 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.907121130300471, 0.407121130300471, 0.149642796290518 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.407121130300471, 0.907121130300471, 0.149642796290518 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.907121130300471, 0.907121130300471, 0.149642796290518 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.391787536518375, 0.391787536518375, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.891787536518375, 0.391787536518375, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.391787536518375, 0.891787536518375, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.891787536518375, 0.891787536518375, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.141787536518375, 0.358212463481625, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.641787536518375, 0.358212463481625, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.141787536518375, 0.858212463481625, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 49 coordinates: [ 0.342878869699529, 0.157121130300472, 0.649642796290518 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.842878869699529, 0.157121130300472, 0.649642796290518 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.342878869699529, 0.657121130300471, 0.649642796290518 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.842878869699529, 0.657121130300471, 0.649642796290518 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.342878869699529, 0.157121130300472, 0.350357203709481 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.842878869699529, 0.157121130300472, 0.350357203709481 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.342878869699529, 0.657121130300471, 0.350357203709481 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.842878869699529, 0.657121130300471, 0.350357203709481 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.358212463481625, 0.141787536518375, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.858212463481625, 0.141787536518375, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.358212463481625, 0.641787536518375, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.858212463481625, 0.641787536518375, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.108212463481625, 0.108212463481625, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.608212463481625, 0.108212463481625, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.108212463481625, 0.608212463481625, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.608212463481625, 0.608212463481625, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.092878869699528, 0.092878869699528, 0.850357203709482 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.592878869699529, 0.092878869699528, 0.850357203709482 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.092878869699528, 0.592878869699529, 0.850357203709482 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.592878869699529, 0.592878869699529, 0.850357203709482 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.092878869699528, 0.092878869699528, 0.149642796290518 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.592878869699529, 0.092878869699528, 0.149642796290518 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.092878869699528, 0.592878869699529, 0.149642796290518 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.592878869699529, 0.592878869699529, 0.149642796290518 ] mass: 15.999400 reduced_to: 69nac: born_effective_charge: - # 1 (Lu) - [ 3.837797896666666, -0.347761650000000, 0.000000000000000 ] - [ -0.347761650000000, 3.837797896666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286858976666666 ] - # 2 (Lu) - [ 3.837797896666666, -0.347761650000000, 0.000000000000000 ] - [ -0.347761650000000, 3.837797896666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286858976666666 ] - # 3 (Lu) - [ 3.837797896666666, 0.347761650000000, 0.000000000000000 ] - [ 0.347761650000000, 3.837797896666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286858976666666 ] - # 4 (Lu) - [ 3.837797896666666, 0.347761650000000, 0.000000000000000 ] - [ 0.347761650000000, 3.837797896666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286858976666666 ] - # 5 (Te) - [ 5.157983406666667, -0.489913160000000, 0.000000000000000 ] - [ -0.489913160000000, 5.157983406666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.444771406666668 ] - # 6 (Te) - [ 5.157983406666667, 0.489913160000000, 0.000000000000000 ] - [ 0.489913160000000, 5.157983406666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.444771406666668 ] - # 7 (O) - [ -2.093482033333333, -0.756031090000000, -0.161251950000000 ] - [ -0.756031090000000, -2.093482033333333, -0.161251950000000 ] - [ -0.130368300000000, -0.130368300000000, -2.456783763333333 ] - # 8 (O) - [ -2.093482033333333, -0.756031090000000, 0.161251950000000 ] - [ -0.756031090000000, -2.093482033333333, 0.161251950000000 ] - [ 0.130368300000000, 0.130368300000000, -2.456783763333333 ] - # 9 (O) - [ -2.229825533333333, -0.977430230000000, 0.000000000000000 ] - [ -0.977430230000000, -2.229825533333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.095677153333333 ] - # 10 (O) - [ -2.229825533333333, 0.977430230000000, 0.000000000000000 ] - [ 0.977430230000000, -2.229825533333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.095677153333333 ] - # 11 (O) - [ -2.093482033333333, 0.756031090000000, 0.161251950000000 ] - [ 0.756031090000000, -2.093482033333333, -0.161251950000000 ] - [ 0.130368300000000, -0.130368300000000, -2.456783763333333 ] - # 12 (O) - [ -2.093482033333333, 0.756031090000000, -0.161251950000000 ] - [ 0.756031090000000, -2.093482033333333, 0.161251950000000 ] - [ -0.130368300000000, 0.130368300000000, -2.456783763333333 ] - # 13 (O) - [ -2.093482033333333, 0.756031090000000, -0.161251950000000 ] - [ 0.756031090000000, -2.093482033333333, 0.161251950000000 ] - [ -0.130368300000000, 0.130368300000000, -2.456783763333333 ] - # 14 (O) - [ -2.093482033333333, 0.756031090000000, 0.161251950000000 ] - [ 0.756031090000000, -2.093482033333333, -0.161251950000000 ] - [ 0.130368300000000, -0.130368300000000, -2.456783763333333 ] - # 15 (O) - [ -2.229825533333333, 0.977430230000000, 0.000000000000000 ] - [ 0.977430230000000, -2.229825533333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.095677153333333 ] - # 16 (O) - [ -2.229825533333333, -0.977430230000000, 0.000000000000000 ] - [ -0.977430230000000, -2.229825533333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.095677153333333 ] - # 17 (O) - [ -2.093482033333333, -0.756031090000000, 0.161251950000000 ] - [ -0.756031090000000, -2.093482033333333, 0.161251950000000 ] - [ 0.130368300000000, 0.130368300000000, -2.456783763333333 ] - # 18 (O) - [ -2.093482033333333, -0.756031090000000, -0.161251950000000 ] - [ -0.756031090000000, -2.093482033333333, -0.161251950000000 ] - [ -0.130368300000000, -0.130368300000000, -2.456783763333333 ] dielectric_constant: - [ 3.893229310000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.893229310000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.278449889999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 2 pair_distance: 4.85210013 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 3 pair_distance: 4.85210013 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - 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