# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1689199f-af70-43d5-b2f5-3d04cb8ea72e/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 CdHg6(As2Br3)2 / Pa-3 (205) / materials id 567910](https://mdr.nims.go.jp/datasets/8a868a4a-fe67-4397-816b-4b90656a8c7d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"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: Hg # 17 coordinates: [ 0.023259709999996, 0.285706669999999, 0.220428160000001 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.976740290000004, 0.785706669999999, 0.279571839999999 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.779571839999999, 0.523259709999996, 0.214293330000001 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.279571839999999, 0.523259709999996, 0.285706669999999 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.285706669999999, 0.220428160000001, 0.023259709999996 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.279571839999999, 0.976740290000004, 0.785706669999999 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.523259709999996, 0.214293330000001, 0.779571839999999 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.214293330000001, 0.720428160000001, 0.023259709999996 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.720428160000001, 0.476740290000004, 0.714293330000001 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.714293330000001, 0.779571839999999, 0.976740290000004 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.214293330000001, 0.779571839999999, 0.523259709999996 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.720428160000001, 0.023259709999996, 0.214293330000001 ] mass: 200.590000 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.828991260000013, 0.171008739999987, 0.671008739999987 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.783547370000003, 0.716452629999997, 0.283547370000003 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.828991260000013, 0.328991260000013, 0.171008739999987 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.171008739999987, 0.671008739999987, 0.828991260000013 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.328991260000013, 0.171008739999987, 0.828991260000013 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.328991260000013, 0.328991260000013, 0.328991260000013 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.216452629999997, 0.283547370000003, 0.716452629999997 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.716452629999997, 0.216452629999997, 0.283547370000003 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.171008739999987, 0.828991260000013, 0.328991260000013 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.671008739999987, 0.828991260000013, 0.171008739999987 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.783547370000003, 0.783547370000003, 0.783547370000003 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.216452629999997, 0.216452629999997, 0.216452629999997 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.283547370000003, 0.783547370000003, 0.716452629999997 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.716452629999997, 0.283547370000003, 0.783547370000003 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.671008739999987, 0.671008739999987, 0.671008739999987 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.283547370000003, 0.716452629999997, 0.216452629999997 ] mass: 74.921600 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.032329950000000, 0.219266069999996, 0.961649839999973 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.780733930000004, 0.461649839999974, 0.467670050000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.967670050000000, 0.780733930000004, 0.038350160000027 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.532329950000000, 0.280733930000004, 0.038350160000027 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.967670050000000, 0.719266069999996, 0.538350160000027 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.280733930000004, 0.461649839999974, 0.032329950000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.038350160000027, 0.532329950000000, 0.280733930000004 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.461649839999974, 0.032329950000000, 0.280733930000004 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.780733930000004, 0.038350160000027, 0.967670050000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.538350160000027, 0.532329950000000, 0.219266069999996 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.719266069999996, 0.961649839999973, 0.467670050000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.219266069999996, 0.961649839999973, 0.032329950000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.461649839999974, 0.467670050000000, 0.780733930000004 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.280733930000004, 0.038350160000027, 0.532329950000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.961649839999973, 0.032329950000000, 0.219266069999996 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.032329950000000, 0.280733930000004, 0.461649839999974 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.538350160000027, 0.967670050000000, 0.719266069999996 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.719266069999996, 0.538350160000027, 0.967670050000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.219266069999996, 0.538350160000027, 0.532329950000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.532329950000000, 0.219266069999996, 0.538350160000027 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.961649839999973, 0.467670050000000, 0.719266069999996 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.038350160000027, 0.967670050000000, 0.780733930000004 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.467670050000000, 0.780733930000004, 0.461649839999974 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.467670050000000, 0.719266069999996, 0.961649839999973 ] mass: 79.904000 reduced_to: 68nac: born_effective_charge: - # 1 (Cd) - [ 2.419853369411764, -0.101997840000000, 0.270213960000000 ] - [ -0.270213960000000, 2.419853369411764, 0.101997840000000 ] - [ 0.101997840000000, 0.270213960000000, 2.419853369411764 ] - # 2 (Cd) - [ 2.419853369411764, -0.101997840000000, -0.270213960000000 ] - [ -0.270213960000000, 2.419853369411764, -0.101997840000000 ] - [ -0.101997840000000, -0.270213960000000, 2.419853369411764 ] - # 3 (Cd) - [ 2.419853369411764, 0.101997840000000, -0.270213960000000 ] - [ 0.270213960000000, 2.419853369411764, 0.101997840000000 ] - [ -0.101997840000000, 0.270213960000000, 2.419853369411764 ] - # 4 (Cd) - [ 2.419853369411764, 0.101997840000000, 0.270213960000000 ] - [ 0.270213960000000, 2.419853369411764, -0.101997840000000 ] - [ 0.101997840000000, -0.270213960000000, 2.419853369411764 ] - # 5 (Hg) - [ 1.497214929411764, -0.600360830000000, -0.460552770000000 ] - [ -0.504813950000000, 1.652759479411765, -0.165660060000000 ] - [ -0.345727730000000, -0.213146220000000, 2.517518439411766 ] - # 6 (Hg) - [ 1.652759479411765, 0.165660060000000, 0.504813950000000 ] - [ 0.213146220000000, 2.517518439411766, -0.345727730000000 ] - [ 0.600360830000000, -0.460552770000000, 1.497214929411764 ] - # 7 (Hg) - [ 2.517518439411766, -0.345727730000000, 0.213146220000000 ] - [ -0.460552770000000, 1.497214929411764, 0.600360830000000 ] - [ 0.165660060000000, 0.504813950000000, 1.652759479411765 ] - # 8 (Hg) - [ 1.497214929411764, -0.600360830000000, 0.460552770000000 ] - [ -0.504813950000000, 1.652759479411765, 0.165660060000000 ] - [ 0.345727730000000, 0.213146220000000, 2.517518439411766 ] - # 9 (Hg) - [ 2.517518439411766, -0.345727730000000, -0.213146220000000 ] - [ -0.460552770000000, 1.497214929411764, -0.600360830000000 ] - [ -0.165660060000000, -0.504813950000000, 1.652759479411765 ] - # 10 (Hg) - [ 1.652759479411765, 0.165660060000000, 0.504813950000000 ] - [ 0.213146220000000, 2.517518439411766, -0.345727730000000 ] - [ 0.600360830000000, -0.460552770000000, 1.497214929411764 ] - # 11 (Hg) - [ 2.517518439411766, 0.345727730000000, 0.213146220000000 ] - [ 0.460552770000000, 1.497214929411764, -0.600360830000000 ] - [ 0.165660060000000, -0.504813950000000, 1.652759479411765 ] - # 12 (Hg) - [ 2.517518439411766, 0.345727730000000, -0.213146220000000 ] - [ 0.460552770000000, 1.497214929411764, 0.600360830000000 ] - [ -0.165660060000000, 0.504813950000000, 1.652759479411765 ] - # 13 (Hg) - [ 1.652759479411765, -0.165660060000000, 0.504813950000000 ] - [ -0.213146220000000, 2.517518439411766, 0.345727730000000 ] - [ 0.600360830000000, 0.460552770000000, 1.497214929411764 ] - # 14 (Hg) - [ 2.517518439411766, -0.345727730000000, -0.213146220000000 ] - [ -0.460552770000000, 1.497214929411764, -0.600360830000000 ] - [ -0.165660060000000, -0.504813950000000, 1.652759479411765 ] - # 15 (Hg) - [ 1.497214929411764, 0.600360830000000, 0.460552770000000 ] - [ 0.504813950000000, 1.652759479411765, -0.165660060000000 ] - [ 0.345727730000000, -0.213146220000000, 2.517518439411766 ] - # 16 (Hg) - [ 1.497214929411764, -0.600360830000000, -0.460552770000000 ] - [ -0.504813950000000, 1.652759479411765, -0.165660060000000 ] - [ -0.345727730000000, -0.213146220000000, 2.517518439411766 ] - # 17 (Hg) - [ 2.517518439411766, -0.345727730000000, 0.213146220000000 ] - [ -0.460552770000000, 1.497214929411764, 0.600360830000000 ] - [ 0.165660060000000, 0.504813950000000, 1.652759479411765 ] - # 18 (Hg) - [ 2.517518439411766, 0.345727730000000, 0.213146220000000 ] - [ 0.460552770000000, 1.497214929411764, -0.600360830000000 ] - [ 0.165660060000000, -0.504813950000000, 1.652759479411765 ] - # 19 (Hg) - [ 1.652759479411765, -0.165660060000000, 0.504813950000000 ] - [ -0.213146220000000, 2.517518439411766, 0.345727730000000 ] - [ 0.600360830000000, 0.460552770000000, 1.497214929411764 ] - # 20 (Hg) - [ 1.652759479411765, -0.165660060000000, -0.504813950000000 ] - [ -0.213146220000000, 2.517518439411766, -0.345727730000000 ] - [ -0.600360830000000, -0.460552770000000, 1.497214929411764 ] - # 21 (Hg) - [ 1.497214929411764, 0.600360830000000, -0.460552770000000 ] - [ 0.504813950000000, 1.652759479411765, 0.165660060000000 ] - [ -0.345727730000000, 0.213146220000000, 2.517518439411766 ] - # 22 (Hg) - [ 1.652759479411765, 0.165660060000000, -0.504813950000000 ] - [ 0.213146220000000, 2.517518439411766, 0.345727730000000 ] - [ -0.600360830000000, 0.460552770000000, 1.497214929411764 ] - # 23 (Hg) - [ 2.517518439411766, 0.345727730000000, -0.213146220000000 ] - [ 0.460552770000000, 1.497214929411764, 0.600360830000000 ] - [ -0.165660060000000, 0.504813950000000, 1.652759479411765 ] - # 24 (Hg) - [ 1.497214929411764, -0.600360830000000, 0.460552770000000 ] - [ -0.504813950000000, 1.652759479411765, 0.165660060000000 ] - [ 0.345727730000000, 0.213146220000000, 2.517518439411766 ] - # 25 (Hg) - [ 1.652759479411765, -0.165660060000000, -0.504813950000000 ] - [ -0.213146220000000, 2.517518439411766, -0.345727730000000 ] - [ -0.600360830000000, -0.460552770000000, 1.497214929411764 ] - # 26 (Hg) - [ 1.497214929411764, 0.600360830000000, -0.460552770000000 ] - [ 0.504813950000000, 1.652759479411765, 0.165660060000000 ] - [ -0.345727730000000, 0.213146220000000, 2.517518439411766 ] - # 27 (Hg) - [ 1.497214929411764, 0.600360830000000, 0.460552770000000 ] - [ 0.504813950000000, 1.652759479411765, -0.165660060000000 ] - [ 0.345727730000000, -0.213146220000000, 2.517518439411766 ] - # 28 (Hg) - [ 1.652759479411765, 0.165660060000000, -0.504813950000000 ] - [ 0.213146220000000, 2.517518439411766, 0.345727730000000 ] - [ -0.600360830000000, 0.460552770000000, 1.497214929411764 ] - # 29 (As) - [ -0.538986810588235, -0.327704120000000, -0.215665240000000 ] - [ -0.215665240000000, -0.538986810588235, 0.327704120000000 ] - [ -0.327704120000000, 0.215665240000000, -0.538986810588235 ] - # 30 (As) - [ -0.377422260588235, -0.355650930000000, 0.217026050000000 ] - [ -0.217026050000000, -0.377422260588235, -0.355650930000000 ] - [ 0.355650930000000, -0.217026050000000, -0.377422260588235 ] - # 31 (As) - [ -0.538986810588235, 0.327704120000000, -0.215665240000000 ] - [ 0.215665240000000, -0.538986810588235, -0.327704120000000 ] - [ -0.327704120000000, -0.215665240000000, -0.538986810588235 ] - # 32 (As) - [ -0.538986810588235, 0.327704120000000, -0.215665240000000 ] - [ 0.215665240000000, -0.538986810588235, -0.327704120000000 ] - [ -0.327704120000000, -0.215665240000000, -0.538986810588235 ] - # 33 (As) - [ -0.538986810588235, -0.327704120000000, 0.215665240000000 ] - [ -0.215665240000000, -0.538986810588235, -0.327704120000000 ] - [ 0.327704120000000, -0.215665240000000, -0.538986810588235 ] - # 34 (As) - [ -0.538986810588235, 0.327704120000000, 0.215665240000000 ] - [ 0.215665240000000, -0.538986810588235, 0.327704120000000 ] - [ 0.327704120000000, 0.215665240000000, -0.538986810588235 ] - # 35 (As) - [ -0.377422260588235, -0.355650930000000, 0.217026050000000 ] - [ -0.217026050000000, -0.377422260588235, -0.355650930000000 ] - [ 0.355650930000000, -0.217026050000000, -0.377422260588235 ] - # 36 (As) - [ -0.377422260588235, 0.355650930000000, -0.217026050000000 ] - [ 0.217026050000000, -0.377422260588235, -0.355650930000000 ] - [ -0.355650930000000, -0.217026050000000, -0.377422260588235 ] - # 37 (As) - [ -0.538986810588235, -0.327704120000000, -0.215665240000000 ] - [ -0.215665240000000, -0.538986810588235, 0.327704120000000 ] - [ -0.327704120000000, 0.215665240000000, -0.538986810588235 ] - # 38 (As) - [ -0.538986810588235, -0.327704120000000, 0.215665240000000 ] - [ -0.215665240000000, -0.538986810588235, -0.327704120000000 ] - [ 0.327704120000000, -0.215665240000000, -0.538986810588235 ] - # 39 (As) - [ -0.377422260588235, 0.355650930000000, 0.217026050000000 ] - [ 0.217026050000000, -0.377422260588235, 0.355650930000000 ] - [ 0.355650930000000, 0.217026050000000, -0.377422260588235 ] - # 40 (As) - [ -0.377422260588235, 0.355650930000000, 0.217026050000000 ] - [ 0.217026050000000, -0.377422260588235, 0.355650930000000 ] - [ 0.355650930000000, 0.217026050000000, -0.377422260588235 ] - # 41 (As) - [ -0.377422260588235, 0.355650930000000, -0.217026050000000 ] - [ 0.217026050000000, -0.377422260588235, -0.355650930000000 ] - [ -0.355650930000000, -0.217026050000000, -0.377422260588235 ] - # 42 (As) - [ -0.377422260588235, -0.355650930000000, -0.217026050000000 ] - [ -0.217026050000000, -0.377422260588235, 0.355650930000000 ] - [ -0.355650930000000, 0.217026050000000, -0.377422260588235 ] - # 43 (As) - [ -0.538986810588235, 0.327704120000000, 0.215665240000000 ] - [ 0.215665240000000, -0.538986810588235, 0.327704120000000 ] - [ 0.327704120000000, 0.215665240000000, -0.538986810588235 ] - # 44 (As) - [ -0.377422260588235, -0.355650930000000, -0.217026050000000 ] - [ -0.217026050000000, -0.377422260588235, 0.355650930000000 ] - [ -0.355650930000000, 0.217026050000000, -0.377422260588235 ] - # 45 (Br) - [ -2.209922730588236, 0.170702140000000, 0.073551020000000 ] - [ 0.219179600000000, -1.267337280588235, 0.100099680000000 ] - [ 0.175636050000000, 0.067844890000000, -2.483750450588236 ] - # 46 (Br) - [ -1.267337280588235, -0.100099680000000, 0.219179600000000 ] - [ -0.067844890000000, -2.483750450588236, -0.175636050000000 ] - [ 0.170702140000000, -0.073551020000000, -2.209922730588236 ] - # 47 (Br) - [ -2.209922730588236, 0.170702140000000, 0.073551020000000 ] - [ 0.219179600000000, -1.267337280588235, 0.100099680000000 ] - [ 0.175636050000000, 0.067844890000000, -2.483750450588236 ] - # 48 (Br) - [ -2.209922730588236, -0.170702140000000, -0.073551020000000 ] - [ -0.219179600000000, -1.267337280588235, 0.100099680000000 ] - [ -0.175636050000000, 0.067844890000000, -2.483750450588236 ] - # 49 (Br) - [ -2.209922730588236, -0.170702140000000, 0.073551020000000 ] - [ -0.219179600000000, -1.267337280588235, -0.100099680000000 ] - [ 0.175636050000000, -0.067844890000000, -2.483750450588236 ] - # 50 (Br) - [ -1.267337280588235, -0.100099680000000, -0.219179600000000 ] - [ -0.067844890000000, -2.483750450588236, 0.175636050000000 ] - [ -0.170702140000000, 0.073551020000000, -2.209922730588236 ] - # 51 (Br) - [ -2.483750450588236, -0.175636050000000, 0.067844890000000 ] - [ -0.073551020000000, -2.209922730588236, -0.170702140000000 ] - [ 0.100099680000000, -0.219179600000000, -1.267337280588235 ] - # 52 (Br) - [ -2.483750450588236, 0.175636050000000, -0.067844890000000 ] - [ 0.073551020000000, -2.209922730588236, -0.170702140000000 ] - [ -0.100099680000000, -0.219179600000000, -1.267337280588235 ] - # 53 (Br) - [ -1.267337280588235, 0.100099680000000, 0.219179600000000 ] - [ 0.067844890000000, -2.483750450588236, 0.175636050000000 ] - [ 0.170702140000000, 0.073551020000000, -2.209922730588236 ] - # 54 (Br) - [ -2.483750450588236, -0.175636050000000, -0.067844890000000 ] - [ -0.073551020000000, -2.209922730588236, 0.170702140000000 ] - [ -0.100099680000000, 0.219179600000000, -1.267337280588235 ] - # 55 (Br) - [ -1.267337280588235, 0.100099680000000, -0.219179600000000 ] - [ 0.067844890000000, -2.483750450588236, -0.175636050000000 ] - [ -0.170702140000000, -0.073551020000000, -2.209922730588236 ] - # 56 (Br) - [ -1.267337280588235, 0.100099680000000, 0.219179600000000 ] - [ 0.067844890000000, -2.483750450588236, 0.175636050000000 ] - [ 0.170702140000000, 0.073551020000000, -2.209922730588236 ] - # 57 (Br) - [ -2.483750450588236, -0.175636050000000, -0.067844890000000 ] - [ -0.073551020000000, -2.209922730588236, 0.170702140000000 ] - [ -0.100099680000000, 0.219179600000000, -1.267337280588235 ] - # 58 (Br) - [ -1.267337280588235, 0.100099680000000, -0.219179600000000 ] - [ 0.067844890000000, -2.483750450588236, -0.175636050000000 ] - [ -0.170702140000000, -0.073551020000000, -2.209922730588236 ] - # 59 (Br) - [ -2.483750450588236, 0.175636050000000, 0.067844890000000 ] - [ 0.073551020000000, -2.209922730588236, 0.170702140000000 ] - [ 0.100099680000000, 0.219179600000000, -1.267337280588235 ] - # 60 (Br) - [ -2.209922730588236, -0.170702140000000, 0.073551020000000 ] - [ -0.219179600000000, -1.267337280588235, -0.100099680000000 ] - [ 0.175636050000000, -0.067844890000000, -2.483750450588236 ] - # 61 (Br) - [ -2.483750450588236, 0.175636050000000, -0.067844890000000 ] - [ 0.073551020000000, -2.209922730588236, -0.170702140000000 ] - [ -0.100099680000000, -0.219179600000000, -1.267337280588235 ] - # 62 (Br) - [ -1.267337280588235, -0.100099680000000, -0.219179600000000 ] - [ -0.067844890000000, -2.483750450588236, 0.175636050000000 ] - [ -0.170702140000000, 0.073551020000000, -2.209922730588236 ] - # 63 (Br) - [ -1.267337280588235, -0.100099680000000, 0.219179600000000 ] - [ -0.067844890000000, -2.483750450588236, -0.175636050000000 ] - [ 0.170702140000000, -0.073551020000000, -2.209922730588236 ] - # 64 (Br) - [ -2.209922730588236, 0.170702140000000, -0.073551020000000 ] - [ 0.219179600000000, -1.267337280588235, -0.100099680000000 ] - [ -0.175636050000000, -0.067844890000000, -2.483750450588236 ] - # 65 (Br) - [ -2.483750450588236, -0.175636050000000, 0.067844890000000 ] - [ -0.073551020000000, -2.209922730588236, -0.170702140000000 ] - [ 0.100099680000000, -0.219179600000000, -1.267337280588235 ] - # 66 (Br) - [ -2.483750450588236, 0.175636050000000, 0.067844890000000 ] - [ 0.073551020000000, -2.209922730588236, 0.170702140000000 ] - [ 0.100099680000000, 0.219179600000000, -1.267337280588235 ] - # 67 (Br) - [ -2.209922730588236, 0.170702140000000, -0.073551020000000 ] - [ 0.219179600000000, -1.267337280588235, -0.100099680000000 ] - [ -0.175636050000000, -0.067844890000000, -2.483750450588236 ] - # 68 (Br) - [ -2.209922730588236, -0.170702140000000, -0.073551020000000 ] - [ -0.219179600000000, -1.267337280588235, 0.100099680000000 ] - [ -0.175636050000000, 0.067844890000000, -2.483750450588236 ] dielectric_constant: - [ 9.090059910000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.090059910000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.090059910000006 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0020364925798718, 0.0061353488267098, 0.0292952247430655 ] - [ -0.0146361316358765, -0.0070307905816889, -0.0252260110705940 ] - [ -0.0071240686429099, 0.0269995168886204, -0.0109669382122910 ] - [ 0.0192519856915626, -0.0020925096614601, -0.0229124955046055 ] - 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