# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/efb19004-d5fd-4e04-83d0-974ec00c6cc9/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 Ba4GeAs4 / P-43n (218) / materials id 14002](https://mdr.nims.go.jp/datasets/263ff20e-6711-4263-adb2-2d04088a3ee7) ## 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: - [ 13.347386659999998, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: As # 27 coordinates: [ 0.610912839999999, 0.350813159999967, 0.108220949999998 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.891779050000002, 0.389087160000001, 0.350813159999967 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.108220949999998, 0.389087160000001, 0.649186840000033 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.350813159999967, 0.108220949999998, 0.610912839999999 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.350813159999967, 0.891779050000002, 0.389087160000001 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.149186840000033, 0.110912839999999, 0.391779050000002 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.106594269999997, 0.893405730000003, 0.106594269999997 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.106594269999997, 0.106594269999997, 0.893405730000003 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.893405730000003, 0.106594269999997, 0.106594269999997 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.606594269999997, 0.606594269999997, 0.393405730000003 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.393405730000003, 0.606594269999997, 0.606594269999997 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.606594269999997, 0.393405730000003, 0.606594269999997 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.893405730000003, 0.893405730000003, 0.893405730000003 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.110912839999999, 0.608220949999998, 0.850813159999967 ] mass: 74.921600 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.144592050000003, 0.144592050000003, 0.144592050000003 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.355407949999996, 0.644592050000004, 0.355407949999996 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.644592050000004, 0.355407949999996, 0.355407949999996 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.355407949999996, 0.355407949999996, 0.644592050000004 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.144592050000003, 0.855407949999996, 0.855407949999996 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.855407949999996, 0.855407949999996, 0.144592050000003 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.855407949999996, 0.144592050000003, 0.855407949999996 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.644592050000004, 0.644592050000004, 0.644592050000004 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.904387290000033, 0.864706470000023, 0.644320120000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.904387290000033, 0.135293529999977, 0.355679880000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.864706470000023, 0.644320120000000, 0.904387290000033 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.135293529999977, 0.644320120000000, 0.095612709999967 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.644320120000000, 0.904387290000033, 0.864706470000023 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.355679880000000, 0.095612709999967, 0.864706470000023 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.595612709999967, 0.855679880000000, 0.364706470000023 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.595612709999967, 0.144320120000000, 0.635293529999977 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.404387290000034, 0.855679880000000, 0.635293529999977 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.144320120000000, 0.635293529999977, 0.595612709999967 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.635293529999977, 0.404387290000034, 0.855679880000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.635293529999977, 0.595612709999967, 0.144320120000000 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.855679880000000, 0.364706470000023, 0.595612709999967 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.364706470000023, 0.595612709999967, 0.855679880000000 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.855679880000000, 0.635293529999977, 0.404387290000034 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.144320120000000, 0.364706470000023, 0.404387290000034 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.364706470000023, 0.404387290000034, 0.144320120000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.355679880000000, 0.904387290000033, 0.135293529999977 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.644320120000000, 0.095612709999967, 0.135293529999977 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.864706470000023, 0.355679880000000, 0.095612709999967 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.135293529999977, 0.355679880000000, 0.904387290000033 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.095612709999967, 0.135293529999977, 0.644320120000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.095612709999967, 0.864706470000023, 0.355679880000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.404387290000034, 0.144320120000000, 0.364706470000023 ] mass: 137.327000 reduced_to: 72nac: born_effective_charge: - # 1 (Ge) - [ 1.964868290277776, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.964868290277776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.964868290277776 ] - # 2 (Ge) - [ 1.903808540277776, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.856943340277776, 0.087672140000000 ] - [ 0.000000000000000, -0.087672140000000, 1.856943340277776 ] - # 3 (Ge) - [ 1.856943340277776, -0.000000000000000, -0.087672140000000 ] - [ 0.000000000000000, 1.903808540277776, 0.000000000000000 ] - [ 0.087672140000000, 0.000000000000000, 1.856943340277776 ] - # 4 (Ge) - [ 1.856943340277776, -0.000000000000000, 0.087672140000000 ] - [ 0.000000000000000, 1.903808540277776, 0.000000000000000 ] - [ -0.087672140000000, 0.000000000000000, 1.856943340277776 ] - # 5 (Ge) - [ 1.856943340277776, -0.087672140000000, -0.000000000000000 ] - [ 0.087672140000000, 1.856943340277776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.903808540277776 ] - # 6 (Ge) - [ 1.856943340277776, 0.087672140000000, -0.000000000000000 ] - [ -0.087672140000000, 1.856943340277776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.903808540277776 ] - # 7 (Ge) - [ 1.903808540277776, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.856943340277776, -0.087672140000000 ] - [ 0.000000000000000, 0.087672140000000, 1.856943340277776 ] - # 8 (Ge) - [ 1.964868290277776, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.964868290277776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.964868290277776 ] - # 9 (As) - [ -3.825920219722225, -0.362828460000000, -0.180154690000000 ] - [ -0.363953920000000, -4.106184459722223, -0.064165570000000 ] - [ -0.128903510000000, -0.426950880000000, -4.024357659722221 ] - # 10 (As) - [ -4.106184459722223, 0.363953920000000, -0.064165570000000 ] - [ 0.362828460000000, -3.825920219722224, 0.180154690000000 ] - [ -0.426950880000000, 0.128903510000000, -4.024357659722221 ] - # 11 (As) - [ -3.825920219722225, 0.180154690000000, -0.362828460000000 ] - [ 0.128903510000000, -4.024357659722221, 0.426950880000000 ] - [ -0.363953920000000, 0.064165570000000, -4.106184459722223 ] - # 12 (As) - [ -3.825920219722225, -0.180154690000000, -0.362828460000000 ] - [ -0.128903510000000, -4.024357659722221, -0.426950880000000 ] - [ -0.363953920000000, -0.064165570000000, -4.106184459722223 ] - # 13 (As) - [ -4.024357659722221, 0.426950880000000, 0.128903510000000 ] - [ 0.064165570000000, -4.106184459722223, -0.363953920000000 ] - [ 0.180154690000000, -0.362828460000000, -3.825920219722224 ] - # 14 (As) - [ -4.024357659722221, 0.426950880000000, -0.128903510000000 ] - [ 0.064165570000000, -4.106184459722223, 0.363953920000000 ] - [ -0.180154690000000, 0.362828460000000, -3.825920219722224 ] - # 15 (As) - [ -4.106184459722223, 0.064165570000000, 0.363953920000000 ] - [ 0.426950880000000, -4.024357659722221, -0.128903510000000 ] - [ 0.362828460000000, -0.180154690000000, -3.825920219722224 ] - # 16 (As) - [ -4.106184459722223, -0.064165570000000, -0.363953920000000 ] - [ -0.426950880000000, -4.024357659722221, -0.128903510000000 ] - [ -0.362828460000000, -0.180154690000000, -3.825920219722224 ] - # 17 (As) - [ -4.106184459722223, -0.064165570000000, 0.363953920000000 ] - [ -0.426950880000000, -4.024357659722221, 0.128903510000000 ] - [ 0.362828460000000, 0.180154690000000, -3.825920219722224 ] - # 18 (As) - [ -3.593845169722224, 0.198356510000000, -0.078617420000000 ] - [ -0.078617420000000, -3.593845169722223, 0.198356510000000 ] - [ 0.198356510000000, -0.078617420000000, -3.593845169722223 ] - # 19 (As) - [ -3.825920219722225, 0.362828460000000, 0.180154690000000 ] - [ 0.363953920000000, -4.106184459722223, -0.064165570000000 ] - [ 0.128903510000000, -0.426950880000000, -4.024357659722221 ] - # 20 (As) - [ -4.106184459722223, -0.363953920000000, 0.064165570000000 ] - [ -0.362828460000000, -3.825920219722224, 0.180154690000000 ] - [ 0.426950880000000, 0.128903510000000, -4.024357659722221 ] - # 21 (As) - [ -4.024357659722221, -0.128903510000000, 0.426950880000000 ] - [ -0.180154690000000, -3.825920219722224, 0.362828460000000 ] - [ 0.064165570000000, 0.363953920000000, -4.106184459722223 ] - # 22 (As) - [ -3.825920219722225, 0.362828460000000, -0.180154690000000 ] - [ 0.363953920000000, -4.106184459722223, 0.064165570000000 ] - [ -0.128903510000000, 0.426950880000000, -4.024357659722221 ] - # 23 (As) - [ -4.024357659722221, 0.128903510000000, -0.426950880000000 ] - [ 0.180154690000000, -3.825920219722224, 0.362828460000000 ] - [ -0.064165570000000, 0.363953920000000, -4.106184459722223 ] - # 24 (As) - [ -4.024357659722221, 0.128903510000000, 0.426950880000000 ] - [ 0.180154690000000, -3.825920219722224, -0.362828460000000 ] - [ 0.064165570000000, -0.363953920000000, -4.106184459722223 ] - # 25 (As) - [ -3.825920219722225, -0.362828460000000, 0.180154690000000 ] - [ -0.363953920000000, -4.106184459722223, 0.064165570000000 ] - [ 0.128903510000000, 0.426950880000000, -4.024357659722221 ] - # 26 (As) - [ -4.024357659722221, -0.426950880000000, 0.128903510000000 ] - [ -0.064165570000000, -4.106184459722223, 0.363953920000000 ] - [ 0.180154690000000, 0.362828460000000, -3.825920219722224 ] - # 27 (As) - [ -4.024357659722221, -0.426950880000000, -0.128903510000000 ] - [ -0.064165570000000, -4.106184459722223, -0.363953920000000 ] - [ -0.180154690000000, -0.362828460000000, -3.825920219722224 ] - # 28 (As) - [ -3.825920219722225, -0.180154690000000, 0.362828460000000 ] - [ -0.128903510000000, -4.024357659722221, 0.426950880000000 ] - [ 0.363953920000000, 0.064165570000000, -4.106184459722223 ] - # 29 (As) - [ -3.825920219722225, 0.180154690000000, 0.362828460000000 ] - [ 0.128903510000000, -4.024357659722221, -0.426950880000000 ] - [ 0.363953920000000, -0.064165570000000, -4.106184459722223 ] - # 30 (As) - [ -4.106184459722223, -0.363953920000000, -0.064165570000000 ] - [ -0.362828460000000, -3.825920219722224, -0.180154690000000 ] - [ -0.426950880000000, -0.128903510000000, -4.024357659722221 ] - # 31 (As) - [ -4.106184459722223, 0.363953920000000, 0.064165570000000 ] - [ 0.362828460000000, -3.825920219722224, -0.180154690000000 ] - [ 0.426950880000000, -0.128903510000000, -4.024357659722221 ] - # 32 (As) - [ -4.106184459722223, 0.064165570000000, -0.363953920000000 ] - [ 0.426950880000000, -4.024357659722221, 0.128903510000000 ] - [ -0.362828460000000, 0.180154690000000, -3.825920219722224 ] - # 33 (As) - [ -3.593845169722224, 0.078617420000000, 0.198356510000000 ] - [ -0.198356510000000, -3.593845169722223, 0.078617420000000 ] - [ -0.078617420000000, -0.198356510000000, -3.593845169722223 ] - # 34 (As) - [ -3.593845169722224, -0.078617420000000, -0.198356510000000 ] - [ 0.198356510000000, -3.593845169722223, 0.078617420000000 ] - [ 0.078617420000000, -0.198356510000000, -3.593845169722223 ] - # 35 (As) - [ -3.593845169722224, 0.078617420000000, -0.198356510000000 ] - [ -0.198356510000000, -3.593845169722223, -0.078617420000000 ] - [ 0.078617420000000, 0.198356510000000, -3.593845169722223 ] - # 36 (As) - [ -3.593845169722224, 0.198356510000000, 0.078617420000000 ] - [ -0.078617420000000, -3.593845169722223, -0.198356510000000 ] - [ -0.198356510000000, 0.078617420000000, -3.593845169722223 ] - # 37 (As) - [ -3.593845169722224, -0.198356510000000, 0.078617420000000 ] - [ 0.078617420000000, -3.593845169722223, 0.198356510000000 ] - [ -0.198356510000000, -0.078617420000000, -3.593845169722223 ] - # 38 (As) - [ -3.593845169722224, -0.198356510000000, -0.078617420000000 ] - [ 0.078617420000000, -3.593845169722223, -0.198356510000000 ] - [ 0.198356510000000, 0.078617420000000, -3.593845169722223 ] - # 39 (As) - [ -3.593845169722224, -0.078617420000000, 0.198356510000000 ] - [ 0.198356510000000, -3.593845169722223, -0.078617420000000 ] - [ -0.078617420000000, 0.198356510000000, -3.593845169722223 ] - # 40 (As) - [ -4.024357659722221, -0.128903510000000, -0.426950880000000 ] - [ -0.180154690000000, -3.825920219722224, -0.362828460000000 ] - [ -0.064165570000000, -0.363953920000000, -4.106184459722223 ] - # 41 (Ba) - [ 3.112212290277777, -0.134504080000000, 0.824653450000000 ] - [ 0.824653450000000, 3.112212290277778, -0.134504080000000 ] - [ -0.134504080000000, 0.824653450000000, 3.112212290277778 ] - # 42 (Ba) - [ 3.112212290277777, -0.824653450000000, -0.134504080000000 ] - [ 0.134504080000000, 3.112212290277778, -0.824653450000000 ] - [ 0.824653450000000, 0.134504080000000, 3.112212290277778 ] - # 43 (Ba) - [ 3.112212290277777, -0.824653450000000, 0.134504080000000 ] - [ 0.134504080000000, 3.112212290277778, 0.824653450000000 ] - [ -0.824653450000000, -0.134504080000000, 3.112212290277778 ] - # 44 (Ba) - [ 3.112212290277777, 0.824653450000000, 0.134504080000000 ] - [ -0.134504080000000, 3.112212290277778, -0.824653450000000 ] - [ -0.824653450000000, 0.134504080000000, 3.112212290277778 ] - # 45 (Ba) - [ 3.112212290277777, 0.134504080000000, -0.824653450000000 ] - [ -0.824653450000000, 3.112212290277778, -0.134504080000000 ] - [ 0.134504080000000, 0.824653450000000, 3.112212290277778 ] - # 46 (Ba) - [ 3.112212290277777, -0.134504080000000, -0.824653450000000 ] - [ 0.824653450000000, 3.112212290277778, 0.134504080000000 ] - [ 0.134504080000000, -0.824653450000000, 3.112212290277778 ] - # 47 (Ba) - [ 3.112212290277777, 0.134504080000000, 0.824653450000000 ] - [ -0.824653450000000, 3.112212290277778, 0.134504080000000 ] - [ -0.134504080000000, -0.824653450000000, 3.112212290277778 ] - # 48 (Ba) - [ 3.112212290277777, 0.824653450000000, -0.134504080000000 ] - [ -0.134504080000000, 3.112212290277778, 0.824653450000000 ] - [ 0.824653450000000, -0.134504080000000, 3.112212290277778 ] - # 49 (Ba) - [ 3.776005850277778, -0.754649320000000, 0.817854010000000 ] - [ 0.142061290000000, 3.321111340277777, -0.163559660000000 ] - [ -0.082493860000000, -0.738586100000000, 3.445337150277776 ] - # 50 (Ba) - [ 3.776005850277778, 0.754649320000000, -0.817854010000000 ] - [ -0.142061290000000, 3.321111340277777, -0.163559660000000 ] - [ 0.082493860000000, -0.738586100000000, 3.445337150277776 ] - # 51 (Ba) - [ 3.321111340277777, -0.163559660000000, 0.142061290000000 ] - [ -0.738586100000000, 3.445337150277776, -0.082493860000000 ] - [ -0.754649320000000, 0.817854010000000, 3.776005850277779 ] - # 52 (Ba) - [ 3.321111340277777, 0.163559660000000, 0.142061290000000 ] - [ 0.738586100000000, 3.445337150277776, 0.082493860000000 ] - [ -0.754649320000000, -0.817854010000000, 3.776005850277779 ] - # 53 (Ba) - [ 3.445337150277776, -0.082493860000000, -0.738586100000000 ] - [ 0.817854010000000, 3.776005850277779, -0.754649320000000 ] - [ -0.163559660000000, 0.142061290000000, 3.321111340277777 ] - # 54 (Ba) - [ 3.445337150277776, -0.082493860000000, 0.738586100000000 ] - [ 0.817854010000000, 3.776005850277779, 0.754649320000000 ] - [ 0.163559660000000, -0.142061290000000, 3.321111340277777 ] - # 55 (Ba) - [ 3.776005850277778, 0.817854010000000, 0.754649320000000 ] - [ -0.082493860000000, 3.445337150277776, 0.738586100000000 ] - [ -0.142061290000000, 0.163559660000000, 3.321111340277777 ] - # 56 (Ba) - [ 3.776005850277778, -0.817854010000000, -0.754649320000000 ] - [ 0.082493860000000, 3.445337150277776, 0.738586100000000 ] - [ 0.142061290000000, 0.163559660000000, 3.321111340277777 ] - # 57 (Ba) - [ 3.776005850277778, -0.817854010000000, 0.754649320000000 ] - [ 0.082493860000000, 3.445337150277776, -0.738586100000000 ] - [ -0.142061290000000, -0.163559660000000, 3.321111340277777 ] - # 58 (Ba) - [ 3.445337150277776, 0.738586100000000, 0.082493860000000 ] - [ 0.163559660000000, 3.321111340277777, 0.142061290000000 ] - [ -0.817854010000000, -0.754649320000000, 3.776005850277779 ] - # 59 (Ba) - [ 3.321111340277777, -0.142061290000000, -0.163559660000000 ] - [ 0.754649320000000, 3.776005850277779, -0.817854010000000 ] - [ -0.738586100000000, 0.082493860000000, 3.445337150277776 ] - # 60 (Ba) - [ 3.321111340277777, 0.142061290000000, 0.163559660000000 ] - [ -0.754649320000000, 3.776005850277779, -0.817854010000000 ] - [ 0.738586100000000, 0.082493860000000, 3.445337150277776 ] - # 61 (Ba) - [ 3.445337150277776, 0.738586100000000, -0.082493860000000 ] - [ 0.163559660000000, 3.321111340277777, -0.142061290000000 ] - [ 0.817854010000000, 0.754649320000000, 3.776005850277779 ] - # 62 (Ba) - [ 3.321111340277777, -0.142061290000000, 0.163559660000000 ] - [ 0.754649320000000, 3.776005850277779, 0.817854010000000 ] - [ 0.738586100000000, -0.082493860000000, 3.445337150277776 ] - # 63 (Ba) - [ 3.445337150277776, -0.738586100000000, 0.082493860000000 ] - [ -0.163559660000000, 3.321111340277777, -0.142061290000000 ] - [ -0.817854010000000, 0.754649320000000, 3.776005850277779 ] - # 64 (Ba) - [ 3.445337150277776, -0.738586100000000, -0.082493860000000 ] - [ -0.163559660000000, 3.321111340277777, 0.142061290000000 ] - [ 0.817854010000000, -0.754649320000000, 3.776005850277779 ] - # 65 (Ba) - [ 3.321111340277777, 0.142061290000000, -0.163559660000000 ] - [ -0.754649320000000, 3.776005850277779, 0.817854010000000 ] - [ -0.738586100000000, -0.082493860000000, 3.445337150277776 ] - # 66 (Ba) - [ 3.445337150277776, 0.082493860000000, -0.738586100000000 ] - [ -0.817854010000000, 3.776005850277779, 0.754649320000000 ] - [ -0.163559660000000, -0.142061290000000, 3.321111340277777 ] - # 67 (Ba) - [ 3.445337150277776, 0.082493860000000, 0.738586100000000 ] - [ -0.817854010000000, 3.776005850277779, -0.754649320000000 ] - [ 0.163559660000000, 0.142061290000000, 3.321111340277777 ] - # 68 (Ba) - [ 3.321111340277777, 0.163559660000000, -0.142061290000000 ] - [ 0.738586100000000, 3.445337150277776, -0.082493860000000 ] - [ 0.754649320000000, 0.817854010000000, 3.776005850277779 ] - # 69 (Ba) - [ 3.321111340277777, -0.163559660000000, -0.142061290000000 ] - [ -0.738586100000000, 3.445337150277776, 0.082493860000000 ] - [ 0.754649320000000, -0.817854010000000, 3.776005850277779 ] - # 70 (Ba) - [ 3.776005850277778, -0.754649320000000, -0.817854010000000 ] - [ 0.142061290000000, 3.321111340277777, 0.163559660000000 ] - [ 0.082493860000000, 0.738586100000000, 3.445337150277776 ] - # 71 (Ba) - [ 3.776005850277778, 0.754649320000000, 0.817854010000000 ] - [ -0.142061290000000, 3.321111340277777, 0.163559660000000 ] - [ -0.082493860000000, 0.738586100000000, 3.445337150277776 ] - # 72 (Ba) - [ 3.776005850277778, 0.817854010000000, -0.754649320000000 ] - [ -0.082493860000000, 3.445337150277776, -0.738586100000000 ] - [ 0.142061290000000, -0.163559660000000, 3.321111340277777 ] dielectric_constant: - [ 14.881521720000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.881521720000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.881521720000004 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0052617607393061, 0.0255238498045208, -0.0148609207345495 ] - [ -0.0230502282212369, 0.0034076968525078, -0.0188964171500923 ] - [ -0.0186650941241810, 0.0219856774663796, 0.0082610076673365 ] - [ 0.0271604431090211, -0.0090649228371313, -0.0089519553215195 ] - 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# 8 - [ 0.3541154300000000, 0.0043870600000000, 0.0759808500000000 ] - [ 0.2470834200000000, -0.1089148100000000, 0.2229511500000000 ] - [ -0.3362022100000000, 0.0436934100000000, -0.3069001500000000 ] - [ -0.1796215600000000, -0.1510242400000000, -0.2409563500000000 ] - [ -0.0085791500000000, 0.0217361000000000, -0.1516763900000000 ] - [ 0.1791454000000000, 0.2454859900000000, -0.0066822900000000 ] - [ -0.4440742100000000, -0.1204484500000000, -0.0287871200000000 ] - [ 0.1711389100000000, -0.3357070700000000, -0.0201692400000000 ] - [ 0.0683629500000000, 0.1042605500000000, 0.0396033000000000 ] - [ -0.1180056200000000, 0.1029496600000000, -0.2230039900000000 ] - [ 0.0018373600000000, -0.1761033800000000, 0.0550183400000000 ] - [ -0.0328780900000000, -0.0703286000000000, -0.0448940400000000 ] - [ 0.0411756500000000, 0.0010462600000000, 0.0879692800000000 ] - [ 0.0707535100000000, -0.0115733700000000, 0.1081876800000000 ] - [ -0.0255634800000000, -0.0521833900000000, -0.0769015700000000 ] - 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