# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3a2983d9-95ff-4dd0-a9ce-a1aed0db420d/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 Sr4TiAs4 / P-43n (218) / materials id 15501](https://mdr.nims.go.jp/datasets/ae547c3f-e045-4420-b836-f6b7f75b4d22) ## 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: - [ 12.783980540000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: As # 27 coordinates: [ 0.615439129999998, 0.355933039999997, 0.109130949999999 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.890869050000001, 0.384560870000002, 0.355933039999997 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.109130949999999, 0.384560870000002, 0.644066960000003 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.355933039999997, 0.109130949999999, 0.615439129999998 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.355933039999997, 0.890869050000001, 0.384560870000002 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.144066960000003, 0.115439129999998, 0.390869050000001 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.110111509999999, 0.889888490000001, 0.110111509999999 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.110111509999999, 0.110111509999999, 0.889888490000001 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.889888490000001, 0.110111509999999, 0.110111509999999 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.610111509999999, 0.610111509999999, 0.389888490000001 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.389888490000001, 0.610111509999999, 0.610111509999999 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.610111509999999, 0.389888490000001, 0.610111509999999 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.889888490000001, 0.889888490000001, 0.889888490000001 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.115439129999998, 0.609130949999999, 0.855933039999997 ] mass: 74.921600 reduced_to: 40 - symbol: Sr # 41 coordinates: [ 0.147129719999996, 0.147129719999996, 0.147129719999996 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.352870280000004, 0.647129719999996, 0.352870280000004 ] mass: 87.620000 reduced_to: 42 - symbol: Sr # 43 coordinates: [ 0.647129719999996, 0.352870280000004, 0.352870280000004 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.352870280000004, 0.352870280000004, 0.647129719999996 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.147129719999996, 0.852870280000004, 0.852870280000004 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.852870280000004, 0.852870280000004, 0.147129719999996 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.852870280000004, 0.147129719999996, 0.852870280000004 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.647129719999996, 0.647129719999996, 0.647129719999996 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.904447750000017, 0.862435189999984, 0.647124080000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.904447750000017, 0.137564810000016, 0.352875920000000 ] mass: 87.620000 reduced_to: 50 - symbol: Sr # 51 coordinates: [ 0.862435189999984, 0.647124080000000, 0.904447750000017 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.137564810000016, 0.647124080000000, 0.095552249999983 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.647124080000000, 0.904447750000017, 0.862435189999984 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.352875920000000, 0.095552249999983, 0.862435189999984 ] mass: 87.620000 reduced_to: 54 - symbol: Sr # 55 coordinates: [ 0.595552249999983, 0.852875920000000, 0.362435189999984 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.595552249999983, 0.147124080000000, 0.637564810000016 ] mass: 87.620000 reduced_to: 56 - symbol: Sr # 57 coordinates: [ 0.404447750000017, 0.852875920000000, 0.637564810000016 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.147124080000000, 0.637564810000016, 0.595552249999983 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.637564810000016, 0.404447750000017, 0.852875920000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.637564810000016, 0.595552249999983, 0.147124080000000 ] mass: 87.620000 reduced_to: 60 - symbol: Sr # 61 coordinates: [ 0.852875920000000, 0.362435189999984, 0.595552249999983 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.362435189999984, 0.595552249999983, 0.852875920000000 ] mass: 87.620000 reduced_to: 62 - symbol: Sr # 63 coordinates: [ 0.852875920000000, 0.637564810000016, 0.404447750000017 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.147124080000000, 0.362435189999984, 0.404447750000017 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.362435189999984, 0.404447750000017, 0.147124080000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.352875920000000, 0.904447750000017, 0.137564810000016 ] mass: 87.620000 reduced_to: 66 - symbol: Sr # 67 coordinates: [ 0.647124080000000, 0.095552249999983, 0.137564810000016 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.862435189999984, 0.352875920000000, 0.095552249999983 ] mass: 87.620000 reduced_to: 68 - symbol: Sr # 69 coordinates: [ 0.137564810000016, 0.352875920000000, 0.904447750000017 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.095552249999983, 0.137564810000016, 0.647124080000000 ] mass: 87.620000 reduced_to: 70 - symbol: Sr # 71 coordinates: [ 0.095552249999983, 0.862435189999984, 0.352875920000000 ] mass: 87.620000 reduced_to: 71 - symbol: Sr # 72 coordinates: [ 0.404447750000017, 0.147124080000000, 0.362435189999984 ] mass: 87.620000 reduced_to: 72nac: born_effective_charge: - # 1 (Ti) - [ 1.711664149444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.711664149444444, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.711664149444444 ] - # 2 (Ti) - [ 1.841906429444445, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974480759444444, 0.118635710000000 ] - [ 0.000000000000000, -0.118635710000000, 1.974480759444444 ] - # 3 (Ti) - [ 1.974480759444444, 0.000000000000000, -0.118635710000000 ] - [ 0.000000000000000, 1.841906429444445, -0.000000000000000 ] - [ 0.118635710000000, 0.000000000000000, 1.974480759444444 ] - # 4 (Ti) - [ 1.974480759444444, 0.000000000000000, 0.118635710000000 ] - [ 0.000000000000000, 1.841906429444445, -0.000000000000000 ] - [ -0.118635710000000, 0.000000000000000, 1.974480759444444 ] - # 5 (Ti) - [ 1.974480759444444, -0.118635710000000, 0.000000000000000 ] - [ 0.118635710000000, 1.974480759444444, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841906429444445 ] - # 6 (Ti) - [ 1.974480759444444, 0.118635710000000, 0.000000000000000 ] - [ -0.118635710000000, 1.974480759444444, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841906429444445 ] - # 7 (Ti) - [ 1.841906429444445, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974480759444444, -0.118635710000000 ] - [ 0.000000000000000, 0.118635710000000, 1.974480759444444 ] - # 8 (Ti) - [ 1.711664149444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.711664149444444, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.711664149444444 ] - # 9 (As) - [ -3.045689830555556, -0.815416580000000, -0.784146920000000 ] - [ -0.808683860000000, -3.049750450555555, -0.786829870000000 ] - [ -0.993783160000000, -0.788782630000000, -3.161836980555555 ] - # 10 (As) - [ -3.049750450555555, 0.808683860000000, -0.786829870000000 ] - [ 0.815416580000000, -3.045689830555556, 0.784146920000000 ] - [ -0.788782630000000, 0.993783160000000, -3.161836980555555 ] - # 11 (As) - [ -3.045689830555556, 0.784146920000000, -0.815416580000000 ] - [ 0.993783160000000, -3.161836980555555, 0.788782630000000 ] - [ -0.808683860000000, 0.786829870000000, -3.049750450555555 ] - # 12 (As) - [ -3.045689830555556, -0.784146920000000, -0.815416580000000 ] - [ -0.993783160000000, -3.161836980555555, -0.788782630000000 ] - [ -0.808683860000000, -0.786829870000000, -3.049750450555555 ] - # 13 (As) - [ -3.161836980555555, 0.788782630000000, 0.993783160000000 ] - [ 0.786829870000000, -3.049750450555555, -0.808683860000000 ] - [ 0.784146920000000, -0.815416580000000, -3.045689830555556 ] - # 14 (As) - [ -3.161836980555555, 0.788782630000000, -0.993783160000000 ] - [ 0.786829870000000, -3.049750450555555, 0.808683860000000 ] - [ -0.784146920000000, 0.815416580000000, -3.045689830555556 ] - # 15 (As) - [ -3.049750450555555, 0.786829870000000, 0.808683860000000 ] - [ 0.788782630000000, -3.161836980555555, -0.993783160000000 ] - [ 0.815416580000000, -0.784146920000000, -3.045689830555556 ] - # 16 (As) - [ -3.049750450555555, -0.786829870000000, -0.808683860000000 ] - [ -0.788782630000000, -3.161836980555555, -0.993783160000000 ] - [ -0.815416580000000, -0.784146920000000, -3.045689830555556 ] - # 17 (As) - [ -3.049750450555555, -0.786829870000000, 0.808683860000000 ] - [ -0.788782630000000, -3.161836980555555, 0.993783160000000 ] - [ 0.815416580000000, 0.784146920000000, -3.045689830555556 ] - # 18 (As) - [ -2.989259140555557, -0.724773280000000, -0.676444100000000 ] - [ -0.676444100000000, -2.989259140555557, -0.724773280000000 ] - [ -0.724773280000000, -0.676444100000000, -2.989259140555557 ] - # 19 (As) - [ -3.045689830555556, 0.815416580000000, 0.784146920000000 ] - [ 0.808683860000000, -3.049750450555555, -0.786829870000000 ] - [ 0.993783160000000, -0.788782630000000, -3.161836980555555 ] - # 20 (As) - [ -3.049750450555555, -0.808683860000000, 0.786829870000000 ] - [ -0.815416580000000, -3.045689830555556, 0.784146920000000 ] - [ 0.788782630000000, 0.993783160000000, -3.161836980555555 ] - # 21 (As) - [ -3.161836980555555, -0.993783160000000, 0.788782630000000 ] - [ -0.784146920000000, -3.045689830555556, 0.815416580000000 ] - [ 0.786829870000000, 0.808683860000000, -3.049750450555555 ] - # 22 (As) - [ -3.045689830555556, 0.815416580000000, -0.784146920000000 ] - [ 0.808683860000000, -3.049750450555555, 0.786829870000000 ] - [ -0.993783160000000, 0.788782630000000, -3.161836980555555 ] - # 23 (As) - [ -3.161836980555555, 0.993783160000000, -0.788782630000000 ] - [ 0.784146920000000, -3.045689830555556, 0.815416580000000 ] - [ -0.786829870000000, 0.808683860000000, -3.049750450555555 ] - # 24 (As) - [ -3.161836980555555, 0.993783160000000, 0.788782630000000 ] - [ 0.784146920000000, -3.045689830555556, -0.815416580000000 ] - [ 0.786829870000000, -0.808683860000000, -3.049750450555555 ] - # 25 (As) - [ -3.045689830555556, -0.815416580000000, 0.784146920000000 ] - [ -0.808683860000000, -3.049750450555555, 0.786829870000000 ] - [ 0.993783160000000, 0.788782630000000, -3.161836980555555 ] - # 26 (As) - [ -3.161836980555555, -0.788782630000000, 0.993783160000000 ] - [ -0.786829870000000, -3.049750450555555, 0.808683860000000 ] - [ 0.784146920000000, 0.815416580000000, -3.045689830555556 ] - # 27 (As) - [ -3.161836980555555, -0.788782630000000, -0.993783160000000 ] - [ -0.786829870000000, -3.049750450555555, -0.808683860000000 ] - [ -0.784146920000000, -0.815416580000000, -3.045689830555556 ] - # 28 (As) - [ -3.045689830555556, -0.784146920000000, 0.815416580000000 ] - [ -0.993783160000000, -3.161836980555555, 0.788782630000000 ] - [ 0.808683860000000, 0.786829870000000, -3.049750450555555 ] - # 29 (As) - [ -3.045689830555556, 0.784146920000000, 0.815416580000000 ] - [ 0.993783160000000, -3.161836980555555, -0.788782630000000 ] - [ 0.808683860000000, -0.786829870000000, -3.049750450555555 ] - # 30 (As) - [ -3.049750450555555, -0.808683860000000, -0.786829870000000 ] - [ -0.815416580000000, -3.045689830555556, -0.784146920000000 ] - [ -0.788782630000000, -0.993783160000000, -3.161836980555555 ] - # 31 (As) - [ -3.049750450555555, 0.808683860000000, 0.786829870000000 ] - [ 0.815416580000000, -3.045689830555556, -0.784146920000000 ] - [ 0.788782630000000, -0.993783160000000, -3.161836980555555 ] - # 32 (As) - [ -3.049750450555555, 0.786829870000000, -0.808683860000000 ] - [ 0.788782630000000, -3.161836980555555, 0.993783160000000 ] - [ -0.815416580000000, 0.784146920000000, -3.045689830555556 ] - # 33 (As) - [ -2.989259140555557, 0.676444100000000, -0.724773280000000 ] - [ 0.724773280000000, -2.989259140555557, 0.676444100000000 ] - [ -0.676444100000000, 0.724773280000000, -2.989259140555557 ] - # 34 (As) - [ -2.989259140555557, -0.676444100000000, 0.724773280000000 ] - [ -0.724773280000000, -2.989259140555557, 0.676444100000000 ] - [ 0.676444100000000, 0.724773280000000, -2.989259140555557 ] - # 35 (As) - [ -2.989259140555557, 0.676444100000000, 0.724773280000000 ] - [ 0.724773280000000, -2.989259140555557, -0.676444100000000 ] - [ 0.676444100000000, -0.724773280000000, -2.989259140555557 ] - # 36 (As) - [ -2.989259140555557, -0.724773280000000, 0.676444100000000 ] - [ -0.676444100000000, -2.989259140555557, 0.724773280000000 ] - [ 0.724773280000000, 0.676444100000000, -2.989259140555557 ] - # 37 (As) - [ -2.989259140555557, 0.724773280000000, 0.676444100000000 ] - [ 0.676444100000000, -2.989259140555557, -0.724773280000000 ] - [ 0.724773280000000, -0.676444100000000, -2.989259140555557 ] - # 38 (As) - [ -2.989259140555557, 0.724773280000000, -0.676444100000000 ] - [ 0.676444100000000, -2.989259140555557, 0.724773280000000 ] - [ -0.724773280000000, 0.676444100000000, -2.989259140555557 ] - # 39 (As) - [ -2.989259140555557, -0.676444100000000, -0.724773280000000 ] - [ -0.724773280000000, -2.989259140555557, -0.676444100000000 ] - [ -0.676444100000000, -0.724773280000000, -2.989259140555557 ] - # 40 (As) - [ -3.161836980555555, -0.993783160000000, -0.788782630000000 ] - [ -0.784146920000000, -3.045689830555556, -0.815416580000000 ] - [ -0.786829870000000, -0.808683860000000, -3.049750450555555 ] - # 41 (Sr) - [ 2.594372749444443, -0.073293340000000, 0.516989640000000 ] - [ 0.516989640000000, 2.594372749444443, -0.073293340000000 ] - [ -0.073293340000000, 0.516989640000000, 2.594372749444443 ] - # 42 (Sr) - [ 2.594372749444443, -0.516989640000000, -0.073293340000000 ] - [ 0.073293340000000, 2.594372749444443, -0.516989640000000 ] - [ 0.516989640000000, 0.073293340000000, 2.594372749444443 ] - # 43 (Sr) - [ 2.594372749444443, -0.516989640000000, 0.073293340000000 ] - [ 0.073293340000000, 2.594372749444443, 0.516989640000000 ] - [ -0.516989640000000, -0.073293340000000, 2.594372749444443 ] - # 44 (Sr) - [ 2.594372749444443, 0.516989640000000, 0.073293340000000 ] - [ -0.073293340000000, 2.594372749444443, -0.516989640000000 ] - [ -0.516989640000000, 0.073293340000000, 2.594372749444443 ] - # 45 (Sr) - [ 2.594372749444443, 0.073293340000000, -0.516989640000000 ] - [ -0.516989640000000, 2.594372749444443, -0.073293340000000 ] - [ 0.073293340000000, 0.516989640000000, 2.594372749444443 ] - # 46 (Sr) - [ 2.594372749444443, -0.073293340000000, -0.516989640000000 ] - [ 0.516989640000000, 2.594372749444443, 0.073293340000000 ] - [ 0.073293340000000, -0.516989640000000, 2.594372749444443 ] - # 47 (Sr) - [ 2.594372749444443, 0.073293340000000, 0.516989640000000 ] - [ -0.516989640000000, 2.594372749444443, 0.073293340000000 ] - [ -0.073293340000000, -0.516989640000000, 2.594372749444443 ] - # 48 (Sr) - [ 2.594372749444443, 0.516989640000000, -0.073293340000000 ] - [ -0.073293340000000, 2.594372749444443, 0.516989640000000 ] - [ 0.516989640000000, -0.073293340000000, 2.594372749444443 ] - # 49 (Sr) - [ 2.541660329444444, -0.490974240000000, 0.526474030000000 ] - [ -0.086392010000000, 2.600052079444444, -0.102389010000000 ] - [ -0.069476720000000, -0.563565220000000, 2.634818219444444 ] - # 50 (Sr) - [ 2.541660329444444, 0.490974240000000, -0.526474030000000 ] - [ 0.086392010000000, 2.600052079444444, -0.102389010000000 ] - [ 0.069476720000000, -0.563565220000000, 2.634818219444444 ] - # 51 (Sr) - [ 2.600052079444444, -0.102389010000000, -0.086392010000000 ] - [ -0.563565220000000, 2.634818219444444, -0.069476720000000 ] - [ -0.490974240000000, 0.526474030000000, 2.541660329444444 ] - # 52 (Sr) - [ 2.600052079444444, 0.102389010000000, -0.086392010000000 ] - [ 0.563565220000000, 2.634818219444444, 0.069476720000000 ] - [ -0.490974240000000, -0.526474030000000, 2.541660329444444 ] - # 53 (Sr) - [ 2.634818219444444, -0.069476720000000, -0.563565220000000 ] - [ 0.526474030000000, 2.541660329444444, -0.490974240000000 ] - [ -0.102389010000000, -0.086392010000000, 2.600052079444444 ] - # 54 (Sr) - [ 2.634818219444444, -0.069476720000000, 0.563565220000000 ] - [ 0.526474030000000, 2.541660329444444, 0.490974240000000 ] - [ 0.102389010000000, 0.086392010000000, 2.600052079444444 ] - # 55 (Sr) - [ 2.541660329444444, 0.526474030000000, 0.490974240000000 ] - [ -0.069476720000000, 2.634818219444444, 0.563565220000000 ] - [ 0.086392010000000, 0.102389010000000, 2.600052079444444 ] - # 56 (Sr) - [ 2.541660329444444, -0.526474030000000, -0.490974240000000 ] - [ 0.069476720000000, 2.634818219444444, 0.563565220000000 ] - [ -0.086392010000000, 0.102389010000000, 2.600052079444444 ] - # 57 (Sr) - [ 2.541660329444444, -0.526474030000000, 0.490974240000000 ] - [ 0.069476720000000, 2.634818219444444, -0.563565220000000 ] - [ 0.086392010000000, -0.102389010000000, 2.600052079444444 ] - # 58 (Sr) - [ 2.634818219444444, 0.563565220000000, 0.069476720000000 ] - [ 0.102389010000000, 2.600052079444444, -0.086392010000000 ] - [ -0.526474030000000, -0.490974240000000, 2.541660329444444 ] - # 59 (Sr) - [ 2.600052079444444, 0.086392010000000, -0.102389010000000 ] - [ 0.490974240000000, 2.541660329444444, -0.526474030000000 ] - [ -0.563565220000000, 0.069476720000000, 2.634818219444444 ] - # 60 (Sr) - [ 2.600052079444444, -0.086392010000000, 0.102389010000000 ] - [ -0.490974240000000, 2.541660329444444, -0.526474030000000 ] - [ 0.563565220000000, 0.069476720000000, 2.634818219444444 ] - # 61 (Sr) - [ 2.634818219444444, 0.563565220000000, -0.069476720000000 ] - [ 0.102389010000000, 2.600052079444444, 0.086392010000000 ] - [ 0.526474030000000, 0.490974240000000, 2.541660329444444 ] - # 62 (Sr) - [ 2.600052079444444, 0.086392010000000, 0.102389010000000 ] - [ 0.490974240000000, 2.541660329444444, 0.526474030000000 ] - [ 0.563565220000000, -0.069476720000000, 2.634818219444444 ] - # 63 (Sr) - [ 2.634818219444444, -0.563565220000000, 0.069476720000000 ] - [ -0.102389010000000, 2.600052079444444, 0.086392010000000 ] - [ -0.526474030000000, 0.490974240000000, 2.541660329444444 ] - # 64 (Sr) - [ 2.634818219444444, -0.563565220000000, -0.069476720000000 ] - [ -0.102389010000000, 2.600052079444444, -0.086392010000000 ] - [ 0.526474030000000, -0.490974240000000, 2.541660329444444 ] - # 65 (Sr) - [ 2.600052079444444, -0.086392010000000, -0.102389010000000 ] - [ -0.490974240000000, 2.541660329444444, 0.526474030000000 ] - [ -0.563565220000000, -0.069476720000000, 2.634818219444444 ] - # 66 (Sr) - [ 2.634818219444444, 0.069476720000000, -0.563565220000000 ] - [ -0.526474030000000, 2.541660329444444, 0.490974240000000 ] - [ -0.102389010000000, 0.086392010000000, 2.600052079444444 ] - # 67 (Sr) - [ 2.634818219444444, 0.069476720000000, 0.563565220000000 ] - [ -0.526474030000000, 2.541660329444444, -0.490974240000000 ] - [ 0.102389010000000, -0.086392010000000, 2.600052079444444 ] - # 68 (Sr) - [ 2.600052079444444, 0.102389010000000, 0.086392010000000 ] - [ 0.563565220000000, 2.634818219444444, -0.069476720000000 ] - [ 0.490974240000000, 0.526474030000000, 2.541660329444444 ] - # 69 (Sr) - [ 2.600052079444444, -0.102389010000000, 0.086392010000000 ] - [ -0.563565220000000, 2.634818219444444, 0.069476720000000 ] - [ 0.490974240000000, -0.526474030000000, 2.541660329444444 ] - # 70 (Sr) - [ 2.541660329444444, -0.490974240000000, -0.526474030000000 ] - [ -0.086392010000000, 2.600052079444444, 0.102389010000000 ] - [ 0.069476720000000, 0.563565220000000, 2.634818219444444 ] - # 71 (Sr) - [ 2.541660329444444, 0.490974240000000, 0.526474030000000 ] - [ 0.086392010000000, 2.600052079444444, 0.102389010000000 ] - [ -0.069476720000000, 0.563565220000000, 2.634818219444444 ] - # 72 (Sr) - [ 2.541660329444444, 0.526474030000000, -0.490974240000000 ] - [ -0.069476720000000, 2.634818219444444, -0.563565220000000 ] - [ -0.086392010000000, -0.102389010000000, 2.600052079444444 ] dielectric_constant: - [ 9.292381909999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.292381909999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.292381909999996 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0035890581889773, -0.0177983199243941, -0.0238817601776973 ] - [ 0.0016341301139129, 0.0278702365783705, -0.0109808711783931 ] - [ -0.0134117015199692, -0.0145767351594358, -0.0225309798817301 ] - [ 0.0249337819531237, -0.0135131628516753, 0.0097826860962716 ] - 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[ 0.0236641603626033, -0.0172448340672426, -0.0065286455200343 ] - [ -0.0193398386961324, 0.0010646614578248, -0.0229093241975358 ] - [ -0.0171299314688346, 0.0246125885101405, 0.0008865295841266 ] - [ 0.0130253912333486, -0.0095393417196014, -0.0252851763445477 ] - [ -0.0291619849462928, -0.0016579269547951, -0.0068432384296295 ] - [ 0.0207231367933466, -0.0051132220242420, -0.0210809525869932 ] - # 2 - [ -0.0106470822704534, 0.0084152094581997, -0.0267548853277457 ] - [ -0.0209038119944202, 0.0204748686683824, -0.0066189422957468 ] - [ -0.0103335974407312, 0.0118915230679798, -0.0255305394196170 ] - [ 0.0273732479505832, 0.0050385746170173, 0.0111945550364740 ] - [ -0.0167607855708452, -0.0203294616099368, 0.0143453496889498 ] - [ -0.0293150921842042, 0.0041855729125144, 0.0048069064506849 ] - [ 0.0216908902352097, -0.0122322233531875, 0.0167295544663274 ] - [ 0.0148075214878937, -0.0054283738462227, -0.0255199934320370 ] - [ -0.0150721270388089, 0.0200937090600385, -0.0164034704479428 ] - 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# 16 - [ 0.4614655700000000, -0.0701360400000000, 0.0564048200000000 ] - [ -0.1834204900000000, -0.0469107000000000, 0.3452270600000000 ] - [ 0.4471186200000000, -0.1619289400000000, -0.1534001500000000 ] - [ -0.3431476600000000, -0.5133591500000000, 0.1349318100000000 ] - [ 0.2221189500000000, -0.2376935300000000, -0.1939207000000000 ] - [ 0.2092856100000000, -0.5293251900000000, -0.0904445700000000 ] - [ -0.2301679400000000, -0.3865753900000000, -0.2709701000000000 ] - [ -0.0014163400000000, 0.3904072600000000, 0.2073009200000000 ] - [ -0.1539024800000000, -0.2120927300000000, -0.1138096400000000 ] - [ 0.0176975000000000, 0.0289003800000000, -0.0605760700000000 ] - [ 0.0375331400000000, 0.0934644600000000, -0.1146789400000000 ] - [ -0.1459857300000000, -0.1008652800000000, 0.0251818500000000 ] - [ -0.2587725200000000, 0.0934119300000000, 0.1554072800000000 ] - [ -0.1919962300000000, 0.1634195300000000, -0.1972371900000000 ] - [ -0.0296207200000000, -0.1102113300000000, -0.0650779600000000 ] - 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