# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8e1356a9-2157-431b-aef0-a201e6dd1335/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 SrCO3 / Pnma (62) / materials id 3822](https://mdr.nims.go.jp/datasets/37c9cd4e-360d-4164-b4fc-5b48b73889ef) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.950787340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102372580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.415017880000001 ] # c points: - symbol: C # 1 coordinates: [ 0.413226020000001, 0.250000000000000, 0.741694379999998 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.586773979999999, 0.750000000000000, 0.258305620000002 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.913226020000001, 0.250000000000000, 0.758305620000002 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.086773979999999, 0.750000000000000, 0.241694379999998 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.912277120000006, 0.469783240000008, 0.680916399999996 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.087722879999994, 0.969783240000008, 0.319083600000004 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.412277120000006, 0.030216759999992, 0.819083600000004 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.587722879999994, 0.530216759999992, 0.180916399999996 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.096256969999999, 0.750000000000000, 0.088109500000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.903743030000001, 0.250000000000000, 0.911890500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.596256969999999, 0.750000000000000, 0.411890500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.403743030000001, 0.250000000000000, 0.588109500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.087722879999994, 0.530216759999992, 0.319083600000004 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.912277120000006, 0.030216759999992, 0.680916399999996 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.587722879999994, 0.969783240000008, 0.180916399999996 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.412277120000006, 0.469783240000008, 0.819083600000004 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.256405770000007, 0.250000000000000, 0.083752270000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.743594229999993, 0.750000000000000, 0.916247730000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.756405770000007, 0.250000000000000, 0.416247730000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.243594229999993, 0.750000000000000, 0.583752270000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.168044990160915, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195987255795421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118835160454822 ] # c*unit_cell: lattice: - [ 5.950787340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102372580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.415017880000001 ] # c points: - symbol: C # 1 coordinates: [ 0.413226020000001, 0.250000000000000, 0.741694379999998 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.586773979999999, 0.750000000000000, 0.258305620000002 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.913226020000001, 0.250000000000000, 0.758305620000002 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.086773979999999, 0.750000000000000, 0.241694379999998 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.912277120000006, 0.469783240000008, 0.680916399999996 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.087722879999994, 0.969783240000008, 0.319083600000004 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.412277120000006, 0.030216759999992, 0.819083600000004 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.587722879999994, 0.530216759999992, 0.180916399999996 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.096256969999999, 0.750000000000000, 0.088109500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.903743030000001, 0.250000000000000, 0.911890500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.596256969999999, 0.750000000000000, 0.411890500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.403743030000001, 0.250000000000000, 0.588109500000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.087722879999994, 0.530216759999992, 0.319083600000004 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.912277120000006, 0.030216759999992, 0.680916399999996 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.587722879999994, 0.969783240000008, 0.180916399999996 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.412277120000006, 0.469783240000008, 0.819083600000004 ] mass: 15.999400 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.256405770000007, 0.250000000000000, 0.083752270000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.743594229999993, 0.750000000000000, 0.916247730000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.756405770000007, 0.250000000000000, 0.416247730000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.243594229999993, 0.750000000000000, 0.583752270000000 ] mass: 87.620000 reduced_to: 20supercell: lattice: - [ 11.901574680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.204745160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.415017880000001 ] # c points: - symbol: C # 1 coordinates: [ 0.206613010000001, 0.125000000000000, 0.741694379999998 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.706613010000001, 0.125000000000000, 0.741694379999998 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.206613010000001, 0.625000000000000, 0.741694379999998 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.706613010000001, 0.625000000000000, 0.741694379999998 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.293386990000000, 0.375000000000000, 0.258305620000002 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.793386989999999, 0.375000000000000, 0.258305620000002 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.293386990000000, 0.875000000000000, 0.258305620000002 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.793386989999999, 0.875000000000000, 0.258305620000002 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.456613010000000, 0.125000000000000, 0.758305620000002 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.956613010000001, 0.125000000000000, 0.758305620000002 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.456613010000000, 0.625000000000000, 0.758305620000002 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.956613010000001, 0.625000000000000, 0.758305620000002 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.043386990000000, 0.375000000000000, 0.241694379999998 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.543386989999999, 0.375000000000000, 0.241694379999998 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.043386990000000, 0.875000000000000, 0.241694379999998 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.543386989999999, 0.875000000000000, 0.241694379999998 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.456138560000003, 0.234891620000004, 0.680916399999996 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.956138560000003, 0.234891620000004, 0.680916399999996 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.456138560000003, 0.734891620000004, 0.680916399999996 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.956138560000003, 0.734891620000004, 0.680916399999996 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.043861439999997, 0.484891620000004, 0.319083600000004 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543861439999997, 0.484891620000004, 0.319083600000004 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.043861439999997, 0.984891620000004, 0.319083600000004 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.543861439999997, 0.984891620000004, 0.319083600000004 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.206138560000003, 0.015108379999996, 0.819083600000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.706138560000003, 0.015108379999996, 0.819083600000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.206138560000003, 0.515108379999996, 0.819083600000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.706138560000003, 0.515108379999996, 0.819083600000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.293861439999997, 0.265108379999996, 0.180916399999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.793861439999997, 0.265108379999996, 0.180916399999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.293861439999997, 0.765108379999996, 0.180916399999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.793861439999997, 0.765108379999996, 0.180916399999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.048128484999999, 0.375000000000000, 0.088109500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.548128484999999, 0.375000000000000, 0.088109500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.048128484999999, 0.875000000000000, 0.088109500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.548128484999999, 0.875000000000000, 0.088109500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.451871515000001, 0.125000000000000, 0.911890500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.951871515000001, 0.125000000000000, 0.911890500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.451871515000001, 0.625000000000000, 0.911890500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.951871515000001, 0.625000000000000, 0.911890500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.298128484999999, 0.375000000000000, 0.411890500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.798128484999999, 0.375000000000000, 0.411890500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.298128484999999, 0.875000000000000, 0.411890500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.798128484999999, 0.875000000000000, 0.411890500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.201871515000001, 0.125000000000000, 0.588109500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.701871515000001, 0.125000000000000, 0.588109500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.201871515000001, 0.625000000000000, 0.588109500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.701871515000001, 0.625000000000000, 0.588109500000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.043861439999997, 0.265108379999996, 0.319083600000004 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.543861439999997, 0.265108379999996, 0.319083600000004 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.043861439999997, 0.765108379999996, 0.319083600000004 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.543861439999997, 0.765108379999996, 0.319083600000004 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.456138560000003, 0.015108379999996, 0.680916399999996 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.956138560000003, 0.015108379999996, 0.680916399999996 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.456138560000003, 0.515108379999996, 0.680916399999996 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.956138560000003, 0.515108379999996, 0.680916399999996 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.293861439999997, 0.484891620000004, 0.180916399999996 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.793861439999997, 0.484891620000004, 0.180916399999996 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.293861439999997, 0.984891620000004, 0.180916399999996 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.793861439999997, 0.984891620000004, 0.180916399999996 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.206138560000003, 0.234891620000004, 0.819083600000004 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.706138560000003, 0.234891620000004, 0.819083600000004 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.206138560000003, 0.734891620000004, 0.819083600000004 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.706138560000003, 0.734891620000004, 0.819083600000004 ] mass: 15.999400 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.128202885000004, 0.125000000000000, 0.083752270000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.628202885000004, 0.125000000000000, 0.083752270000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.128202885000004, 0.625000000000000, 0.083752270000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.628202885000004, 0.625000000000000, 0.083752270000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.371797114999997, 0.375000000000000, 0.916247730000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.871797114999997, 0.375000000000000, 0.916247730000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.371797114999997, 0.875000000000000, 0.916247730000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.871797114999997, 0.875000000000000, 0.916247730000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.378202885000003, 0.125000000000000, 0.416247730000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.878202885000003, 0.125000000000000, 0.416247730000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.378202885000003, 0.625000000000000, 0.416247730000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.878202885000003, 0.625000000000000, 0.416247730000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.121797114999997, 0.375000000000000, 0.583752270000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.621797114999996, 0.375000000000000, 0.583752270000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.121797114999997, 0.875000000000000, 0.583752270000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.621797114999996, 0.875000000000000, 0.583752270000000 ] mass: 87.620000 reduced_to: 77nac: born_effective_charge: - # 1 (C) - [ 0.325433662000000, 0.000000000000000, 0.026857810000000 ] - [ 0.000000000000000, 2.775230530000000, 0.000000000000000 ] - [ 0.051520180000000, 0.000000000000000, 2.819903560000000 ] - # 2 (C) - [ 0.325433662000000, 0.000000000000000, 0.026857810000000 ] - [ 0.000000000000000, 2.775230530000000, 0.000000000000000 ] - [ 0.051520180000000, 0.000000000000000, 2.819903560000000 ] - # 3 (C) - [ 0.325433662000000, 0.000000000000000, -0.026857810000000 ] - [ 0.000000000000000, 2.775230530000000, 0.000000000000000 ] - [ -0.051520180000000, 0.000000000000000, 2.819903560000000 ] - # 4 (C) - [ 0.325433662000000, 0.000000000000000, -0.026857810000000 ] - [ 0.000000000000000, 2.775230530000000, 0.000000000000000 ] - [ -0.051520180000000, 0.000000000000000, 2.819903560000000 ] - # 5 (O) - [ -0.900212888000000, -0.095600090000000, 0.065247390000000 ] - [ -0.147151280000000, -2.071257960000000, 0.422813760000000 ] - [ 0.088610320000000, 0.447703300000000, -1.550808050000000 ] - # 6 (O) - [ -0.900212888000000, 0.095600090000000, 0.065247390000000 ] - [ 0.147151280000000, -2.071257960000000, -0.422813760000000 ] - [ 0.088610320000000, -0.447703300000000, -1.550808050000000 ] - # 7 (O) - [ -0.900212888000000, 0.095600090000000, -0.065247390000000 ] - [ 0.147151280000000, -2.071257960000000, 0.422813760000000 ] - [ -0.088610320000000, 0.447703300000000, -1.550808050000000 ] - # 8 (O) - [ -0.900212888000000, -0.095600090000000, -0.065247390000000 ] - [ -0.147151280000000, -2.071257960000000, -0.422813760000000 ] - [ -0.088610320000000, -0.447703300000000, -1.550808050000000 ] - # 9 (O) - [ -0.905709398000000, 0.000000000000000, -0.110194010000000 ] - [ 0.000000000000000, -1.257169290000000, 0.000000000000000 ] - [ -0.153445750000000, 0.000000000000000, -2.295709190000000 ] - # 10 (O) - [ -0.905709398000000, 0.000000000000000, -0.110194010000000 ] - [ 0.000000000000000, -1.257169290000000, 0.000000000000000 ] - [ -0.153445750000000, 0.000000000000000, -2.295709190000000 ] - # 11 (O) - [ -0.905709398000000, 0.000000000000000, 0.110194010000000 ] - [ 0.000000000000000, -1.257169290000000, 0.000000000000000 ] - [ 0.153445750000000, 0.000000000000000, -2.295709190000000 ] - # 12 (O) - [ -0.905709398000000, 0.000000000000000, 0.110194010000000 ] - [ 0.000000000000000, -1.257169290000000, 0.000000000000000 ] - [ 0.153445750000000, 0.000000000000000, -2.295709190000000 ] - # 13 (O) - [ -0.900212888000000, -0.095600090000000, 0.065247390000000 ] - [ -0.147151280000000, -2.071257960000000, 0.422813760000000 ] - [ 0.088610320000000, 0.447703300000000, -1.550808050000000 ] - # 14 (O) - [ -0.900212888000000, 0.095600090000000, 0.065247390000000 ] - [ 0.147151280000000, -2.071257960000000, -0.422813760000000 ] - [ 0.088610320000000, -0.447703300000000, -1.550808050000000 ] - # 15 (O) - [ -0.900212888000000, 0.095600090000000, -0.065247390000000 ] - [ 0.147151280000000, -2.071257960000000, 0.422813760000000 ] - [ -0.088610320000000, 0.447703300000000, -1.550808050000000 ] - # 16 (O) - [ -0.900212888000000, -0.095600090000000, -0.065247390000000 ] - [ -0.147151280000000, -2.071257960000000, -0.422813760000000 ] - [ -0.088610320000000, -0.447703300000000, -1.550808050000000 ] - # 17 (Sr) - [ 2.380701512000000, 0.000000000000000, -0.058998700000000 ] - [ 0.000000000000000, 2.624454680000000, 0.000000000000000 ] - [ 0.108377960000000, 0.000000000000000, 2.577421730000001 ] - # 18 (Sr) - [ 2.380701512000000, 0.000000000000000, -0.058998700000000 ] - [ 0.000000000000000, 2.624454680000000, 0.000000000000000 ] - [ 0.108377960000000, 0.000000000000000, 2.577421730000001 ] - # 19 (Sr) - [ 2.380701512000000, 0.000000000000000, 0.058998700000000 ] - [ 0.000000000000000, 2.624454680000000, 0.000000000000000 ] - [ -0.108377960000000, 0.000000000000000, 2.577421730000001 ] - # 20 (Sr) - [ 2.380701512000000, 0.000000000000000, 0.058998700000000 ] - [ 0.000000000000000, 2.624454680000000, 0.000000000000000 ] - [ -0.108377960000000, 0.000000000000000, 2.577421730000001 ] dielectric_constant: - [ 2.455425200000000, 0.000000000000000, 0.000000000000000 ] - 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