# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9e5925a5-3b2b-4462-b56b-848384717965/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 Ba4SiAs4 / P-43n (218) / materials id 14001](https://mdr.nims.go.jp/datasets/72bb1088-7586-4132-8b6f-d30da4551e5d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 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: - [ 13.264843850000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: As # 27 coordinates: [ 0.611794469999999, 0.348510409999964, 0.103625140000001 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.896374859999999, 0.388205530000001, 0.348510409999964 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.103625140000001, 0.388205530000001, 0.651489590000036 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.348510409999964, 0.103625140000001, 0.611794469999999 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.348510409999964, 0.896374859999999, 0.388205530000001 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.151489590000036, 0.111794469999999, 0.396374859999999 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.104353699999997, 0.895646300000003, 0.104353699999997 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.104353699999997, 0.104353699999997, 0.895646300000003 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.895646300000003, 0.104353699999997, 0.104353699999997 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.604353699999997, 0.604353699999997, 0.395646300000003 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.395646300000003, 0.604353699999997, 0.604353699999997 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.604353699999997, 0.395646300000003, 0.604353699999997 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.895646300000003, 0.895646300000003, 0.895646300000003 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.111794469999999, 0.603625140000001, 0.848510409999964 ] mass: 74.921600 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.144753359999997, 0.144753359999997, 0.144753359999997 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.355246640000003, 0.644753359999997, 0.355246640000003 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.644753359999997, 0.355246640000003, 0.355246640000003 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.355246640000003, 0.355246640000003, 0.644753359999997 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.144753359999997, 0.855246640000003, 0.855246640000003 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.855246640000003, 0.855246640000003, 0.144753359999997 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.855246640000003, 0.144753359999997, 0.855246640000003 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.644753359999997, 0.644753359999997, 0.644753359999997 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.904789929999968, 0.867653310000027, 0.644723870000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.904789929999968, 0.132346689999973, 0.355276130000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.867653310000027, 0.644723870000000, 0.904789929999968 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.132346689999973, 0.644723870000000, 0.095210070000032 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.644723870000000, 0.904789929999968, 0.867653310000027 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.355276130000000, 0.095210070000032, 0.867653310000027 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.595210070000032, 0.855276130000000, 0.367653310000027 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.595210070000032, 0.144723870000000, 0.632346689999973 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.404789929999968, 0.855276130000000, 0.632346689999973 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.144723870000000, 0.632346689999973, 0.595210070000032 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.632346689999973, 0.404789929999968, 0.855276130000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.632346689999973, 0.595210070000032, 0.144723870000000 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.855276130000000, 0.367653310000027, 0.595210070000032 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.367653310000027, 0.595210070000032, 0.855276130000000 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.855276130000000, 0.632346689999973, 0.404789929999968 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.144723870000000, 0.367653310000027, 0.404789929999968 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.367653310000027, 0.404789929999968, 0.144723870000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.355276130000000, 0.904789929999968, 0.132346689999973 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.644723870000000, 0.095210070000032, 0.132346689999973 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.867653310000027, 0.355276130000000, 0.095210070000032 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.132346689999973, 0.355276130000000, 0.904789929999968 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.095210070000032, 0.132346689999973, 0.644723870000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.095210070000032, 0.867653310000027, 0.355276130000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.404789929999968, 0.144723870000000, 0.367653310000027 ] mass: 137.327000 reduced_to: 72nac: born_effective_charge: - # 1 (Si) - [ 1.881627289166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.881627289166667, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.881627289166667 ] - # 2 (Si) - [ 1.773014439166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.875268229166668, 0.070993310000000 ] - [ 0.000000000000000, -0.070993310000000, 1.875268229166668 ] - # 3 (Si) - [ 1.875268229166668, -0.000000000000000, -0.070993310000000 ] - [ -0.000000000000000, 1.773014439166668, 0.000000000000000 ] - [ 0.070993310000000, -0.000000000000000, 1.875268229166668 ] - # 4 (Si) - [ 1.875268229166668, -0.000000000000000, 0.070993310000000 ] - [ -0.000000000000000, 1.773014439166668, 0.000000000000000 ] - [ -0.070993310000000, -0.000000000000000, 1.875268229166668 ] - # 5 (Si) - [ 1.875268229166668, -0.070993310000000, 0.000000000000000 ] - [ 0.070993310000000, 1.875268229166668, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.773014439166667 ] - # 6 (Si) - [ 1.875268229166668, 0.070993310000000, 0.000000000000000 ] - [ -0.070993310000000, 1.875268229166668, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.773014439166667 ] - # 7 (Si) - [ 1.773014439166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.875268229166668, -0.070993310000000 ] - [ 0.000000000000000, 0.070993310000000, 1.875268229166668 ] - # 8 (Si) - [ 1.881627289166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.881627289166667, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.881627289166667 ] - # 9 (As) - [ -3.504597340833334, -0.575726510000000, -0.503134100000000 ] - [ -0.544188880000000, -3.536301180833331, -0.376614100000000 ] - [ -0.591048810000000, -0.484704510000000, -3.237193480833334 ] - # 10 (As) - [ -3.536301180833332, 0.544188880000000, -0.376614100000000 ] - [ 0.575726510000000, -3.504597340833334, 0.503134100000000 ] - [ -0.484704510000000, 0.591048810000000, -3.237193480833334 ] - # 11 (As) - [ -3.504597340833334, 0.503134100000000, -0.575726510000000 ] - [ 0.591048810000000, -3.237193480833334, 0.484704510000000 ] - [ -0.544188880000000, 0.376614100000000, -3.536301180833332 ] - # 12 (As) - [ -3.504597340833334, -0.503134100000000, -0.575726510000000 ] - [ -0.591048810000000, -3.237193480833334, -0.484704510000000 ] - [ -0.544188880000000, -0.376614100000000, -3.536301180833332 ] - # 13 (As) - [ -3.237193480833334, 0.484704510000000, 0.591048810000000 ] - [ 0.376614100000000, -3.536301180833331, -0.544188880000000 ] - [ 0.503134100000000, -0.575726510000000, -3.504597340833334 ] - # 14 (As) - [ -3.237193480833334, 0.484704510000000, -0.591048810000000 ] - [ 0.376614100000000, -3.536301180833331, 0.544188880000000 ] - [ -0.503134100000000, 0.575726510000000, -3.504597340833334 ] - # 15 (As) - [ -3.536301180833332, 0.376614100000000, 0.544188880000000 ] - [ 0.484704510000000, -3.237193480833334, -0.591048810000000 ] - [ 0.575726510000000, -0.503134100000000, -3.504597340833334 ] - # 16 (As) - [ -3.536301180833332, -0.376614100000000, -0.544188880000000 ] - [ -0.484704510000000, -3.237193480833334, -0.591048810000000 ] - [ -0.575726510000000, -0.503134100000000, -3.504597340833334 ] - # 17 (As) - [ -3.536301180833332, -0.376614100000000, 0.544188880000000 ] - [ -0.484704510000000, -3.237193480833334, 0.591048810000000 ] - [ 0.575726510000000, 0.503134100000000, -3.504597340833334 ] - # 18 (As) - [ -3.367183960833333, -0.449776070000000, -0.404672490000000 ] - [ -0.404672490000000, -3.367183960833332, -0.449776070000000 ] - [ -0.449776070000000, -0.404672490000000, -3.367183960833333 ] - # 19 (As) - [ -3.504597340833334, 0.575726510000000, 0.503134100000000 ] - [ 0.544188880000000, -3.536301180833331, -0.376614100000000 ] - [ 0.591048810000000, -0.484704510000000, -3.237193480833334 ] - # 20 (As) - [ -3.536301180833332, -0.544188880000000, 0.376614100000000 ] - [ -0.575726510000000, -3.504597340833334, 0.503134100000000 ] - [ 0.484704510000000, 0.591048810000000, -3.237193480833334 ] - # 21 (As) - [ -3.237193480833334, -0.591048810000000, 0.484704510000000 ] - [ -0.503134100000000, -3.504597340833334, 0.575726510000000 ] - [ 0.376614100000000, 0.544188880000000, -3.536301180833332 ] - # 22 (As) - [ -3.504597340833334, 0.575726510000000, -0.503134100000000 ] - [ 0.544188880000000, -3.536301180833331, 0.376614100000000 ] - [ -0.591048810000000, 0.484704510000000, -3.237193480833334 ] - # 23 (As) - [ -3.237193480833334, 0.591048810000000, -0.484704510000000 ] - [ 0.503134100000000, -3.504597340833334, 0.575726510000000 ] - [ -0.376614100000000, 0.544188880000000, -3.536301180833332 ] - # 24 (As) - [ -3.237193480833334, 0.591048810000000, 0.484704510000000 ] - [ 0.503134100000000, -3.504597340833334, -0.575726510000000 ] - [ 0.376614100000000, -0.544188880000000, -3.536301180833332 ] - # 25 (As) - [ -3.504597340833334, -0.575726510000000, 0.503134100000000 ] - [ -0.544188880000000, -3.536301180833331, 0.376614100000000 ] - [ 0.591048810000000, 0.484704510000000, -3.237193480833334 ] - # 26 (As) - [ -3.237193480833334, -0.484704510000000, 0.591048810000000 ] - [ -0.376614100000000, -3.536301180833331, 0.544188880000000 ] - [ 0.503134100000000, 0.575726510000000, -3.504597340833334 ] - # 27 (As) - [ -3.237193480833334, -0.484704510000000, -0.591048810000000 ] - [ -0.376614100000000, -3.536301180833331, -0.544188880000000 ] - [ -0.503134100000000, -0.575726510000000, -3.504597340833334 ] - # 28 (As) - [ -3.504597340833334, -0.503134100000000, 0.575726510000000 ] - [ -0.591048810000000, -3.237193480833334, 0.484704510000000 ] - [ 0.544188880000000, 0.376614100000000, -3.536301180833332 ] - # 29 (As) - [ -3.504597340833334, 0.503134100000000, 0.575726510000000 ] - [ 0.591048810000000, -3.237193480833334, -0.484704510000000 ] - [ 0.544188880000000, -0.376614100000000, -3.536301180833332 ] - # 30 (As) - [ -3.536301180833332, -0.544188880000000, -0.376614100000000 ] - [ -0.575726510000000, -3.504597340833334, -0.503134100000000 ] - [ -0.484704510000000, -0.591048810000000, -3.237193480833334 ] - # 31 (As) - [ -3.536301180833332, 0.544188880000000, 0.376614100000000 ] - [ 0.575726510000000, -3.504597340833334, -0.503134100000000 ] - [ 0.484704510000000, -0.591048810000000, -3.237193480833334 ] - # 32 (As) - [ -3.536301180833332, 0.376614100000000, -0.544188880000000 ] - [ 0.484704510000000, -3.237193480833334, 0.591048810000000 ] - [ -0.575726510000000, 0.503134100000000, -3.504597340833334 ] - # 33 (As) - [ -3.367183960833333, 0.404672490000000, -0.449776070000000 ] - [ 0.449776070000000, -3.367183960833332, 0.404672490000000 ] - [ -0.404672490000000, 0.449776070000000, -3.367183960833333 ] - # 34 (As) - [ -3.367183960833333, -0.404672490000000, 0.449776070000000 ] - [ -0.449776070000000, -3.367183960833332, 0.404672490000000 ] - [ 0.404672490000000, 0.449776070000000, -3.367183960833333 ] - # 35 (As) - [ -3.367183960833333, 0.404672490000000, 0.449776070000000 ] - [ 0.449776070000000, -3.367183960833332, -0.404672490000000 ] - [ 0.404672490000000, -0.449776070000000, -3.367183960833333 ] - # 36 (As) - [ -3.367183960833333, -0.449776070000000, 0.404672490000000 ] - [ -0.404672490000000, -3.367183960833332, 0.449776070000000 ] - [ 0.449776070000000, 0.404672490000000, -3.367183960833333 ] - # 37 (As) - [ -3.367183960833333, 0.449776070000000, 0.404672490000000 ] - [ 0.404672490000000, -3.367183960833332, -0.449776070000000 ] - [ 0.449776070000000, -0.404672490000000, -3.367183960833333 ] - # 38 (As) - [ -3.367183960833333, 0.449776070000000, -0.404672490000000 ] - [ 0.404672490000000, -3.367183960833332, 0.449776070000000 ] - [ -0.449776070000000, 0.404672490000000, -3.367183960833333 ] - # 39 (As) - [ -3.367183960833333, -0.404672490000000, -0.449776070000000 ] - [ -0.449776070000000, -3.367183960833332, -0.404672490000000 ] - [ -0.404672490000000, -0.449776070000000, -3.367183960833333 ] - # 40 (As) - [ -3.237193480833334, -0.591048810000000, -0.484704510000000 ] - [ -0.503134100000000, -3.504597340833334, -0.575726510000000 ] - [ -0.376614100000000, -0.544188880000000, -3.536301180833332 ] - # 41 (Ba) - [ 2.896265789166668, 0.089181370000000, 0.634284310000000 ] - [ 0.634284310000000, 2.896265789166669, 0.089181370000000 ] - [ 0.089181370000000, 0.634284310000000, 2.896265789166668 ] - # 42 (Ba) - [ 2.896265789166668, -0.634284310000000, 0.089181370000000 ] - [ -0.089181370000000, 2.896265789166669, -0.634284310000000 ] - [ 0.634284310000000, -0.089181370000000, 2.896265789166668 ] - # 43 (Ba) - [ 2.896265789166668, -0.634284310000000, -0.089181370000000 ] - [ -0.089181370000000, 2.896265789166669, 0.634284310000000 ] - [ -0.634284310000000, 0.089181370000000, 2.896265789166668 ] - # 44 (Ba) - [ 2.896265789166668, 0.634284310000000, -0.089181370000000 ] - [ 0.089181370000000, 2.896265789166669, -0.634284310000000 ] - [ -0.634284310000000, -0.089181370000000, 2.896265789166668 ] - # 45 (Ba) - [ 2.896265789166668, -0.089181370000000, -0.634284310000000 ] - [ -0.634284310000000, 2.896265789166669, 0.089181370000000 ] - [ -0.089181370000000, 0.634284310000000, 2.896265789166668 ] - # 46 (Ba) - [ 2.896265789166668, 0.089181370000000, -0.634284310000000 ] - [ 0.634284310000000, 2.896265789166669, -0.089181370000000 ] - [ -0.089181370000000, -0.634284310000000, 2.896265789166668 ] - # 47 (Ba) - [ 2.896265789166668, -0.089181370000000, 0.634284310000000 ] - [ -0.634284310000000, 2.896265789166669, -0.089181370000000 ] - [ 0.089181370000000, -0.634284310000000, 2.896265789166668 ] - # 48 (Ba) - [ 2.896265789166668, 0.634284310000000, 0.089181370000000 ] - [ 0.089181370000000, 2.896265789166669, 0.634284310000000 ] - [ 0.634284310000000, 0.089181370000000, 2.896265789166668 ] - # 49 (Ba) - [ 3.029416179166666, -0.607270330000000, 0.604711580000000 ] - [ -0.130620060000000, 2.837036389166669, -0.243252530000000 ] - [ 0.016057920000000, -0.524191120000000, 3.031263059166668 ] - # 50 (Ba) - [ 3.029416179166666, 0.607270330000000, -0.604711580000000 ] - [ 0.130620060000000, 2.837036389166669, -0.243252530000000 ] - [ -0.016057920000000, -0.524191120000000, 3.031263059166668 ] - # 51 (Ba) - [ 2.837036389166669, -0.243252530000000, -0.130620060000000 ] - [ -0.524191120000000, 3.031263059166668, 0.016057920000000 ] - [ -0.607270330000000, 0.604711580000000, 3.029416179166666 ] - # 52 (Ba) - [ 2.837036389166669, 0.243252530000000, -0.130620060000000 ] - [ 0.524191120000000, 3.031263059166668, -0.016057920000000 ] - [ -0.607270330000000, -0.604711580000000, 3.029416179166666 ] - # 53 (Ba) - [ 3.031263059166668, 0.016057920000000, -0.524191120000000 ] - [ 0.604711580000000, 3.029416179166667, -0.607270330000000 ] - [ -0.243252530000000, -0.130620060000000, 2.837036389166669 ] - # 54 (Ba) - [ 3.031263059166668, 0.016057920000000, 0.524191120000000 ] - [ 0.604711580000000, 3.029416179166667, 0.607270330000000 ] - [ 0.243252530000000, 0.130620060000000, 2.837036389166669 ] - # 55 (Ba) - [ 3.029416179166666, 0.604711580000000, 0.607270330000000 ] - [ 0.016057920000000, 3.031263059166668, 0.524191120000000 ] - [ 0.130620060000000, 0.243252530000000, 2.837036389166669 ] - # 56 (Ba) - [ 3.029416179166666, -0.604711580000000, -0.607270330000000 ] - [ -0.016057920000000, 3.031263059166668, 0.524191120000000 ] - [ -0.130620060000000, 0.243252530000000, 2.837036389166669 ] - # 57 (Ba) - [ 3.029416179166666, -0.604711580000000, 0.607270330000000 ] - [ -0.016057920000000, 3.031263059166668, -0.524191120000000 ] - [ 0.130620060000000, -0.243252530000000, 2.837036389166669 ] - # 58 (Ba) - [ 3.031263059166668, 0.524191120000000, -0.016057920000000 ] - [ 0.243252530000000, 2.837036389166669, -0.130620060000000 ] - [ -0.604711580000000, -0.607270330000000, 3.029416179166666 ] - # 59 (Ba) - [ 2.837036389166669, 0.130620060000000, -0.243252530000000 ] - [ 0.607270330000000, 3.029416179166667, -0.604711580000000 ] - [ -0.524191120000000, -0.016057920000000, 3.031263059166668 ] - # 60 (Ba) - [ 2.837036389166669, -0.130620060000000, 0.243252530000000 ] - [ -0.607270330000000, 3.029416179166667, -0.604711580000000 ] - [ 0.524191120000000, -0.016057920000000, 3.031263059166668 ] - # 61 (Ba) - [ 3.031263059166668, 0.524191120000000, 0.016057920000000 ] - [ 0.243252530000000, 2.837036389166669, 0.130620060000000 ] - [ 0.604711580000000, 0.607270330000000, 3.029416179166666 ] - # 62 (Ba) - [ 2.837036389166669, 0.130620060000000, 0.243252530000000 ] - [ 0.607270330000000, 3.029416179166667, 0.604711580000000 ] - [ 0.524191120000000, 0.016057920000000, 3.031263059166668 ] - # 63 (Ba) - [ 3.031263059166668, -0.524191120000000, -0.016057920000000 ] - [ -0.243252530000000, 2.837036389166669, 0.130620060000000 ] - [ -0.604711580000000, 0.607270330000000, 3.029416179166666 ] - # 64 (Ba) - [ 3.031263059166668, -0.524191120000000, 0.016057920000000 ] - [ -0.243252530000000, 2.837036389166669, -0.130620060000000 ] - [ 0.604711580000000, -0.607270330000000, 3.029416179166666 ] - # 65 (Ba) - [ 2.837036389166669, -0.130620060000000, -0.243252530000000 ] - [ -0.607270330000000, 3.029416179166667, 0.604711580000000 ] - [ -0.524191120000000, 0.016057920000000, 3.031263059166668 ] - # 66 (Ba) - [ 3.031263059166668, -0.016057920000000, -0.524191120000000 ] - [ -0.604711580000000, 3.029416179166667, 0.607270330000000 ] - [ -0.243252530000000, 0.130620060000000, 2.837036389166669 ] - # 67 (Ba) - [ 3.031263059166668, -0.016057920000000, 0.524191120000000 ] - [ -0.604711580000000, 3.029416179166667, -0.607270330000000 ] - [ 0.243252530000000, -0.130620060000000, 2.837036389166669 ] - # 68 (Ba) - [ 2.837036389166669, 0.243252530000000, 0.130620060000000 ] - [ 0.524191120000000, 3.031263059166668, 0.016057920000000 ] - [ 0.607270330000000, 0.604711580000000, 3.029416179166666 ] - # 69 (Ba) - [ 2.837036389166669, -0.243252530000000, 0.130620060000000 ] - [ -0.524191120000000, 3.031263059166668, -0.016057920000000 ] - [ 0.607270330000000, -0.604711580000000, 3.029416179166666 ] - # 70 (Ba) - [ 3.029416179166666, -0.607270330000000, -0.604711580000000 ] - [ -0.130620060000000, 2.837036389166669, 0.243252530000000 ] - [ -0.016057920000000, 0.524191120000000, 3.031263059166668 ] - # 71 (Ba) - [ 3.029416179166666, 0.607270330000000, 0.604711580000000 ] - [ 0.130620060000000, 2.837036389166669, 0.243252530000000 ] - [ 0.016057920000000, 0.524191120000000, 3.031263059166668 ] - # 72 (Ba) - [ 3.029416179166666, 0.604711580000000, -0.607270330000000 ] - [ 0.016057920000000, 3.031263059166668, -0.524191120000000 ] - [ -0.130620060000000, -0.243252530000000, 2.837036389166669 ] dielectric_constant: - [ 10.581684050000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.581684050000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.581684050000005 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0182290079678303, -0.0167435945191247, 0.0169515577776179 ] - [ -0.0219325970649279, -0.0076164640506190, -0.0189987015701901 ] - [ 0.0061817941505950, -0.0169564840115396, -0.0239637866591671 ] - 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