# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/bf87e1f1-1590-4f43-abe6-3af99a2fce3f/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 La3Pt3O11 / Pn-3 (201) / materials id 768523](https://mdr.nims.go.jp/datasets/2c7cd3f1-4a4e-45df-82c8-75acc39a108b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"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: - 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symbol: O # 44 coordinates: [ 0.167691439999995, 0.503088359999996, 0.210890740000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.210890740000000, 0.832308560000005, 0.496911640000004 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.210890740000000, 0.167691439999995, 0.503088359999996 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.289109260000000, 0.332308560000005, 0.996911640000004 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.289109260000000, 0.667691439999995, 0.003088359999996 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.332308560000005, 0.996911640000004, 0.289109260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.332308560000005, 0.003088359999996, 0.710890740000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.358580279999996, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.394506290000001, 0.394506290000001, 0.394506290000001 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.394506290000001, 0.605493709999999, 0.605493709999999 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.496911640000004, 0.789109260000000, 0.167691439999995 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.496911640000004, 0.210890740000000, 0.832308560000005 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.858580279999996, 0.500000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.500000000000000, 0.141419720000004, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.858580279999996 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.141419720000004 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.503088359999996, 0.789109260000000, 0.832308560000005 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.503088359999996, 0.210890740000000, 0.167691439999995 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.605493709999999, 0.394506290000001, 0.605493709999999 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.605493709999999, 0.605493709999999, 0.394506290000001 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.641419720000004, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.667691439999995, 0.996911640000004, 0.710890740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.667691439999995, 0.003088359999996, 0.289109260000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.710890740000000, 0.667691439999995, 0.996911640000004 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.710890740000000, 0.332308560000005, 0.003088359999996 ] mass: 15.999400 reduced_to: 68nac: born_effective_charge: - # 1 (La) - [ 4.284685710588236, 1.578239140000001, 0.235813790000000 ] - [ -0.235813790000000, 4.284685710588236, -1.578239140000001 ] - [ -1.578239140000001, 0.235813790000000, 4.284685710588236 ] - # 2 (La) - [ 4.284685710588236, -1.578239140000001, -0.235813790000000 ] - [ 0.235813790000000, 4.284685710588236, -1.578239140000001 ] - [ 1.578239140000001, 0.235813790000000, 4.284685710588236 ] - # 3 (La) - [ 3.440822490588237, -0.070336380000000, -0.623582330000000 ] - [ -0.623582330000000, 3.440822490588237, -0.070336380000000 ] - [ -0.070336380000000, -0.623582330000000, 3.440822490588237 ] - # 4 (La) - [ 3.440822490588237, 0.070336380000000, 0.623582330000000 ] - [ 0.623582330000000, 3.440822490588237, -0.070336380000000 ] - [ 0.070336380000000, -0.623582330000000, 3.440822490588237 ] - # 5 (La) - [ 3.440822490588237, 0.070336380000000, -0.623582330000000 ] - [ 0.623582330000000, 3.440822490588237, 0.070336380000000 ] - [ -0.070336380000000, 0.623582330000000, 3.440822490588237 ] - # 6 (La) - [ 3.440822490588237, -0.070336380000000, 0.623582330000000 ] - [ -0.623582330000000, 3.440822490588237, 0.070336380000000 ] - [ 0.070336380000000, 0.623582330000000, 3.440822490588237 ] - # 7 (La) - [ 4.284685710588236, 1.578239140000001, -0.235813790000000 ] - [ -0.235813790000000, 4.284685710588236, 1.578239140000001 ] - [ 1.578239140000001, -0.235813790000000, 4.284685710588236 ] - # 8 (La) - [ 4.284685710588236, -1.578239140000001, 0.235813790000000 ] - [ 0.235813790000000, 4.284685710588236, 1.578239140000001 ] - [ -1.578239140000001, -0.235813790000000, 4.284685710588236 ] - # 9 (La) - [ 3.440822490588237, -0.070336380000000, 0.623582330000000 ] - [ -0.623582330000000, 3.440822490588237, 0.070336380000000 ] - [ 0.070336380000000, 0.623582330000000, 3.440822490588237 ] - # 10 (La) - [ 3.440822490588237, 0.070336380000000, -0.623582330000000 ] - [ 0.623582330000000, 3.440822490588237, 0.070336380000000 ] - [ -0.070336380000000, 0.623582330000000, 3.440822490588237 ] - # 11 (La) - [ 3.440822490588237, 0.070336380000000, 0.623582330000000 ] - [ 0.623582330000000, 3.440822490588237, -0.070336380000000 ] - [ 0.070336380000000, -0.623582330000000, 3.440822490588237 ] - # 12 (La) - [ 3.440822490588237, -0.070336380000000, -0.623582330000000 ] - [ -0.623582330000000, 3.440822490588237, -0.070336380000000 ] - [ -0.070336380000000, -0.623582330000000, 3.440822490588237 ] - # 13 (Pt) - [ 2.817661270588236, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.216852440588234, -2.767740969999999 ] - [ 0.000000000000000, -1.015667170000000, 2.223426870588235 ] - # 14 (Pt) - [ 2.223426870588235, 0.000000000000000, -1.015667170000000 ] - [ 0.000000000000000, 2.817661270588236, 0.000000000000000 ] - [ -2.767740969999999, 0.000000000000000, 3.216852440588234 ] - # 15 (Pt) - [ 3.216852440588234, 2.767740969999999, 0.000000000000000 ] - [ 1.015667170000000, 2.223426870588235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.817661270588236 ] - # 16 (Pt) - [ 3.216852440588234, -2.767740969999999, 0.000000000000000 ] - [ -1.015667170000000, 2.223426870588235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.817661270588236 ] - # 17 (Pt) - [ 2.223426870588235, 0.000000000000000, 1.015667170000000 ] - [ 0.000000000000000, 2.817661270588236, 0.000000000000000 ] - [ 2.767740969999999, 0.000000000000000, 3.216852440588234 ] - # 18 (Pt) - [ 2.817661270588236, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.216852440588234, 2.767740969999999 ] - [ 0.000000000000000, 1.015667170000000, 2.223426870588235 ] - # 19 (Pt) - [ 2.817661270588236, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.216852440588234, 2.767740969999999 ] - [ 0.000000000000000, 1.015667170000000, 2.223426870588235 ] - # 20 (Pt) - [ 3.216852440588234, -2.767740969999999, 0.000000000000000 ] - [ -1.015667170000000, 2.223426870588235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.817661270588236 ] - # 21 (Pt) - [ 3.216852440588234, 2.767740969999999, 0.000000000000000 ] - [ 1.015667170000000, 2.223426870588235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.817661270588236 ] - # 22 (Pt) - [ 2.223426870588235, 0.000000000000000, 1.015667170000000 ] - [ 0.000000000000000, 2.817661270588236, 0.000000000000000 ] - [ 2.767740969999999, 0.000000000000000, 3.216852440588234 ] - # 23 (Pt) - [ 2.223426870588235, 0.000000000000000, -1.015667170000000 ] - [ 0.000000000000000, 2.817661270588236, 0.000000000000000 ] - [ -2.767740969999999, 0.000000000000000, 3.216852440588234 ] - # 24 (Pt) - [ 2.817661270588236, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.216852440588234, -2.767740969999999 ] - [ 0.000000000000000, -1.015667170000000, 2.223426870588235 ] - # 25 (O) - [ -2.491012879411764, 0.840921660000000, 1.422155709999999 ] - [ 0.311925260000000, 0.197379250588236, 0.197177220000000 ] - [ 1.830525780000000, 0.599588280000000, -0.528611469411764 ] - # 26 (O) - [ -2.491012879411764, -0.840921660000000, -1.422155709999999 ] - [ -0.311925260000000, 0.197379250588236, 0.197177220000000 ] - [ -1.830525780000000, 0.599588280000000, -0.528611469411764 ] - # 27 (O) - [ 0.197379250588236, 0.197177220000000, 0.311925260000000 ] - [ 0.599588280000000, -0.528611469411764, 1.830525780000000 ] - [ 0.840921660000000, 1.422155709999999, -2.491012879411764 ] - # 28 (O) - [ 0.197379250588236, -0.197177220000000, -0.311925260000000 ] - [ -0.599588280000000, -0.528611469411764, 1.830525780000000 ] - [ -0.840921660000000, 1.422155709999999, -2.491012879411764 ] - # 29 (O) - [ -5.165087199411766, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.797355959411765, -3.210922909999999 ] - [ 0.000000000000000, -0.519093820000000, -2.797535879411763 ] - # 30 (O) - [ -2.509901019411765, 0.325603960000000, -0.094625430000000 ] - [ 0.094625430000000, -2.509901019411765, -0.325603960000000 ] - [ -0.325603960000000, -0.094625430000000, -2.509901019411765 ] - # 31 (O) - [ -2.509901019411765, -0.325603960000000, 0.094625430000000 ] - [ -0.094625430000000, -2.509901019411765, -0.325603960000000 ] - [ 0.325603960000000, -0.094625430000000, -2.509901019411765 ] - # 32 (O) - [ -0.528611469411764, 1.830525780000000, 0.599588280000000 ] - [ 1.422155709999999, -2.491012879411764, 0.840921660000000 ] - [ 0.197177220000000, 0.311925260000000, 0.197379250588236 ] - # 33 (O) - [ -0.528611469411764, -1.830525780000000, -0.599588280000000 ] - [ -1.422155709999999, -2.491012879411764, 0.840921660000000 ] - [ -0.197177220000000, 0.311925260000000, 0.197379250588236 ] - # 34 (O) - [ -2.797535879411763, 0.000000000000000, -0.519093820000000 ] - [ 0.000000000000000, -5.165087199411766, 0.000000000000000 ] - [ -3.210922909999999, 0.000000000000000, -0.797355959411765 ] - # 35 (O) - [ -2.797535879411763, 0.000000000000000, 0.519093820000000 ] - [ 0.000000000000000, -5.165087199411766, 0.000000000000000 ] - [ 3.210922909999999, 0.000000000000000, -0.797355959411765 ] - # 36 (O) - [ -0.797355959411765, 3.210922909999999, 0.000000000000000 ] - [ 0.519093820000000, -2.797535879411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.165087199411766 ] - # 37 (O) - [ -0.797355959411765, -3.210922909999999, 0.000000000000000 ] - [ -0.519093820000000, -2.797535879411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.165087199411766 ] - # 38 (O) - [ -0.528611469411764, 1.830525780000000, -0.599588280000000 ] - [ 1.422155709999999, -2.491012879411764, -0.840921660000000 ] - [ -0.197177220000000, -0.311925260000000, 0.197379250588236 ] - # 39 (O) - [ -0.528611469411764, -1.830525780000000, 0.599588280000000 ] - [ -1.422155709999999, -2.491012879411764, -0.840921660000000 ] - [ 0.197177220000000, -0.311925260000000, 0.197379250588236 ] - # 40 (O) - [ -2.509901019411765, -0.325603960000000, -0.094625430000000 ] - [ -0.094625430000000, -2.509901019411765, 0.325603960000000 ] - [ -0.325603960000000, 0.094625430000000, -2.509901019411765 ] - # 41 (O) - [ -2.509901019411765, 0.325603960000000, 0.094625430000000 ] - [ 0.094625430000000, -2.509901019411765, 0.325603960000000 ] - [ 0.325603960000000, 0.094625430000000, -2.509901019411765 ] - # 42 (O) - [ -5.165087199411766, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.797355959411765, 3.210922909999999 ] - [ 0.000000000000000, 0.519093820000000, -2.797535879411763 ] - # 43 (O) - [ 0.197379250588236, 0.197177220000000, -0.311925260000000 ] - [ 0.599588280000000, -0.528611469411764, -1.830525780000000 ] - [ -0.840921660000000, -1.422155709999999, -2.491012879411764 ] - # 44 (O) - [ 0.197379250588236, -0.197177220000000, 0.311925260000000 ] - [ -0.599588280000000, -0.528611469411764, -1.830525780000000 ] - [ 0.840921660000000, -1.422155709999999, -2.491012879411764 ] - # 45 (O) - [ -2.491012879411764, -0.840921660000000, 1.422155709999999 ] - [ -0.311925260000000, 0.197379250588236, -0.197177220000000 ] - [ 1.830525780000000, -0.599588280000000, -0.528611469411764 ] - # 46 (O) - [ -2.491012879411764, 0.840921660000000, -1.422155709999999 ] - [ 0.311925260000000, 0.197379250588236, -0.197177220000000 ] - [ -1.830525780000000, -0.599588280000000, -0.528611469411764 ] - # 47 (O) - [ -2.491012879411764, 0.840921660000000, -1.422155709999999 ] - [ 0.311925260000000, 0.197379250588236, -0.197177220000000 ] - [ -1.830525780000000, -0.599588280000000, -0.528611469411764 ] - # 48 (O) - [ -2.491012879411764, -0.840921660000000, 1.422155709999999 ] - [ -0.311925260000000, 0.197379250588236, -0.197177220000000 ] - [ 1.830525780000000, -0.599588280000000, -0.528611469411764 ] - # 49 (O) - [ 0.197379250588236, -0.197177220000000, 0.311925260000000 ] - [ -0.599588280000000, -0.528611469411764, -1.830525780000000 ] - [ 0.840921660000000, -1.422155709999999, -2.491012879411764 ] - # 50 (O) - [ 0.197379250588236, 0.197177220000000, -0.311925260000000 ] - [ 0.599588280000000, -0.528611469411764, -1.830525780000000 ] - [ -0.840921660000000, -1.422155709999999, -2.491012879411764 ] - # 51 (O) - [ -5.165087199411766, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.797355959411765, 3.210922909999999 ] - [ 0.000000000000000, 0.519093820000000, -2.797535879411763 ] - # 52 (O) - [ -2.509901019411765, 0.325603960000000, 0.094625430000000 ] - [ 0.094625430000000, -2.509901019411765, 0.325603960000000 ] - [ 0.325603960000000, 0.094625430000000, -2.509901019411765 ] - # 53 (O) - [ -2.509901019411765, -0.325603960000000, -0.094625430000000 ] - [ -0.094625430000000, -2.509901019411765, 0.325603960000000 ] - [ -0.325603960000000, 0.094625430000000, -2.509901019411765 ] - # 54 (O) - [ -0.528611469411764, -1.830525780000000, 0.599588280000000 ] - [ -1.422155709999999, -2.491012879411764, -0.840921660000000 ] - [ 0.197177220000000, -0.311925260000000, 0.197379250588236 ] - # 55 (O) - [ -0.528611469411764, 1.830525780000000, -0.599588280000000 ] - [ 1.422155709999999, -2.491012879411764, -0.840921660000000 ] - [ -0.197177220000000, -0.311925260000000, 0.197379250588236 ] - # 56 (O) - [ -2.797535879411763, 0.000000000000000, -0.519093820000000 ] - [ 0.000000000000000, -5.165087199411766, 0.000000000000000 ] - [ -3.210922909999999, 0.000000000000000, -0.797355959411765 ] - # 57 (O) - [ -2.797535879411763, 0.000000000000000, 0.519093820000000 ] - [ 0.000000000000000, -5.165087199411766, 0.000000000000000 ] - [ 3.210922909999999, 0.000000000000000, -0.797355959411765 ] - # 58 (O) - [ -0.797355959411765, -3.210922909999999, 0.000000000000000 ] - [ -0.519093820000000, -2.797535879411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.165087199411766 ] - # 59 (O) - [ -0.797355959411765, 3.210922909999999, 0.000000000000000 ] - [ 0.519093820000000, -2.797535879411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.165087199411766 ] - # 60 (O) - [ -0.528611469411764, 1.830525780000000, 0.599588280000000 ] - [ 1.422155709999999, -2.491012879411764, 0.840921660000000 ] - [ 0.197177220000000, 0.311925260000000, 0.197379250588236 ] - # 61 (O) - [ -0.528611469411764, -1.830525780000000, -0.599588280000000 ] - [ -1.422155709999999, -2.491012879411764, 0.840921660000000 ] - [ -0.197177220000000, 0.311925260000000, 0.197379250588236 ] - # 62 (O) - [ -2.509901019411765, -0.325603960000000, 0.094625430000000 ] - [ -0.094625430000000, -2.509901019411765, -0.325603960000000 ] - [ 0.325603960000000, -0.094625430000000, -2.509901019411765 ] - # 63 (O) - [ -2.509901019411765, 0.325603960000000, -0.094625430000000 ] - [ 0.094625430000000, -2.509901019411765, -0.325603960000000 ] - [ -0.325603960000000, -0.094625430000000, -2.509901019411765 ] - # 64 (O) - [ -5.165087199411766, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.797355959411765, -3.210922909999999 ] - [ 0.000000000000000, -0.519093820000000, -2.797535879411763 ] - # 65 (O) - [ 0.197379250588236, 0.197177220000000, 0.311925260000000 ] - [ 0.599588280000000, -0.528611469411764, 1.830525780000000 ] - [ 0.840921660000000, 1.422155709999999, -2.491012879411764 ] - # 66 (O) - [ 0.197379250588236, -0.197177220000000, -0.311925260000000 ] - [ -0.599588280000000, -0.528611469411764, 1.830525780000000 ] - [ -0.840921660000000, 1.422155709999999, -2.491012879411764 ] - # 67 (O) - [ -2.491012879411764, 0.840921660000000, 1.422155709999999 ] - [ 0.311925260000000, 0.197379250588236, 0.197177220000000 ] - [ 1.830525780000000, 0.599588280000000, -0.528611469411764 ] - # 68 (O) - [ -2.491012879411764, -0.840921660000000, -1.422155709999999 ] - [ -0.311925260000000, 0.197379250588236, 0.197177220000000 ] - [ -1.830525780000000, 0.599588280000000, -0.528611469411764 ] dielectric_constant: - [ 164.899336559999966, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 164.899336559999966, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 164.899336559999966 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0268799743683335, 0.0011318085057931, -0.0132735069768298 ] - [ -0.0181435466130384, 0.0231482709681371, -0.0059134818412000 ] - [ -0.0001425759594445, 0.0182071060489737, -0.0238428387868814 ] - [ -0.0020121361308074, 0.0291613667310647, 0.0067502591481698 ] - [ 0.0121616722791498, 0.0214773035262781, 0.0170534207892341 ] - [ 0.0012182172593277, -0.0205561392276306, -0.0218165324184056 ] - 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# 89 - [ -0.2678333200000000, -0.0668954700000000, 0.0469687700000000 ] - [ 0.2477109700000000, 0.0402921500000000, -0.3487505100000000 ] - [ 0.1105190800000000, 0.0584903200000000, 0.3656329400000000 ] - [ 0.1807441700000000, -0.2806250600000000, -0.3114780600000000 ] - [ -0.1504019800000000, -0.1208249200000000, 0.0406446100000000 ] - [ -0.3322016400000000, 0.1547061100000000, 0.0083145400000000 ] - [ 0.3469524100000000, 0.0026765100000000, 0.2497028300000000 ] - [ 0.1859302800000000, -0.1623171700000000, -0.1059310600000000 ] - [ -0.3047960100000000, -0.0399670400000000, -0.0059265500000000 ] - [ 0.3983746200000000, -0.0856999000000000, 0.0308948700000000 ] - [ -0.2874629400000000, 0.2286297000000000, 0.1310158600000000 ] - [ 0.2045074700000000, 0.1112141100000000, -0.0200979000000000 ] - [ 0.4047157400000000, 0.2475613400000000, -1.5525858699999999 ] - [ 0.7194335100000000, 0.6701589900000000, -0.4710695700000000 ] - [ -1.1764583399999999, -0.3933910300000000, -0.1704576600000000 ] - 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