# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b1d3034a-d8a9-4385-8751-8041aa5065e0/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 Sr2TiO4 / I4/mmm (139) / materials id 5532](https://mdr.nims.go.jp/datasets/7ae688e2-c7ae-4fdf-aba2-d47be467ce93) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ti # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.145146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.354853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.645146226785390 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.854853773214610 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.854853773214610 ] mass: 87.620000 reduced_to: 100nac: born_effective_charge: - # 1 (O) - [ -2.092456781428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.092456781428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.783986490000002 ] - # 2 (O) - [ -2.092456781428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.092456781428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.783986490000002 ] - # 3 (O) - [ -2.073136031428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.693762261428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.527716639999999 ] - # 4 (O) - [ -5.693762261428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.073136031428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.527716639999999 ] - # 5 (Ti) - [ 7.191604078571425, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.191604078571425, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.184741739999996 ] - # 6 (Sr) - [ 2.380103888571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.380103888571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.719332260000002 ] - # 7 (Sr) - [ 2.380103888571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.380103888571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.719332260000002 ] dielectric_constant: - [ 5.275768670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.275768670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.869093640000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 59 pair_distance: 8.76440386 displacements: - [ 0.0056273002154721, 0.0056273002154721, 0.0060553269581333 ] - [ -0.0056273002154721, -0.0056273002154721, -0.0060553269581333 ] displacement_ids: [ 1913, 1914 ] - atom: 61 pair_distance: 8.76440386 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1915, 1916, 1917, 1918 ] - atom: 62 pair_distance: 10.33958176 displacements: - [ 0.0056273002154721, 0.0056273002154721, 0.0060553269581333 ] - [ -0.0056273002154721, -0.0056273002154721, -0.0060553269581333 ] displacement_ids: [ 1919, 1920 ] - atom: 64 pair_distance: 6.26095481 displacements: - [ 0.0056273002154721, 0.0056273002154721, 0.0060553269581333 ] - [ -0.0056273002154721, -0.0056273002154721, -0.0060553269581333 ] displacement_ids: [ 1921, 1922 ] - 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atom: 86 pair_distance: 9.38612492 displacements: - [ 0.0056273002154721, 0.0056273002154721, 0.0060553269581333 ] - [ -0.0056273002154721, -0.0056273002154721, -0.0060553269581333 ] displacement_ids: [ 1967, 1968 ] - atom: 88 pair_distance: 7.61624350 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1969, 1970, 1971, 1972 ] - atom: 89 pair_distance: 9.38612492 displacements: - [ 0.0056273002154721, 0.0056273002154721, 0.0060553269581333 ] - [ -0.0056273002154721, -0.0056273002154721, -0.0060553269581333 ] displacement_ids: [ 1973, 1974 ] - atom: 91 pair_distance: 2.65797989 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 103 pair_distance: 4.84827208 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2015, 2016, 2017, 2018 ] - atom: 104 pair_distance: 6.20901201 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2019, 2020, 2021, 2022, 2023, 2024 ] - atom: 106 pair_distance: 7.32105990 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - 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atom: 91 pair_distance: 0.00000000 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] displacement_ids: [ 4267, 4268 ] - atom: 92 pair_distance: 3.87892871 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4269, 4270, 4271, 4272 ] - atom: 95 pair_distance: 5.48563359 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4273, 4274, 4275, 4276 ] - atom: 100 pair_distance: 3.79718308 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4277, 4278, 4279, 4280 ] - atom: 102 pair_distance: 6.67163962 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4281, 4282, 4283, 4284 ] - atom: 108 pair_distance: 8.63729999 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] displacement_ids: [ 4285, 4286 ] - atom: 109 pair_distance: 6.83539312 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4287, 4288, 4289, 4290 ] - atom: 111 pair_distance: 8.76440386 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4291, 4292, 4293, 4294 ] - atom: 117 pair_distance: 10.33958176 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] displacement_ids: [ 4295, 4296 ] - atom: 118 pair_distance: 3.63501587 displacements: - [ 0.0068074314544802, 0.0000000000000000, 0.0073252219756505 ] - [ -0.0068074314544802, 0.0000000000000000, -0.0073252219756505 ] displacement_ids: [ 4297, 4298 ] - atom: 119 pair_distance: 5.31595977 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4299, 4300, 4301, 4302 ] - atom: 122 pair_distance: 6.58069269 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4303, 4304, 4305, 4306 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 4288 duplicated_supercell_ids: # 0 means perfect supercell - [ 2037, 881 ] - [ 2261, 882 ] - [ 2038, 1013 ] - [ 2262, 1014 ] - [ 2483, 259 ] - [ 2711, 260 ] - [ 2939, 263 ] - [ 3071, 264 ] - [ 2484, 679 ] - [ 2712, 680 ] - [ 2940, 683 ] - [ 3072, 684 ] - [ 2487, 931 ] - [ 2715, 932 ] - [ 2941, 933 ] - [ 3073, 934 ] - [ 2488, 1063 ] - [ 2716, 1064 ] - [ 2942, 1065 ] - [ 3074, 1066 ] - [ 2961, 2165 ] - [ 3093, 2166 ] - [ 2962, 2389 ] - [ 3094, 2390 ] - [ 4065, 2197 ] - [ 4197, 2198 ] - [ 4066, 2421 ] - [ 4198, 2422 ] - [ 3443, 2651 ] - [ 3863, 2652 ] - [ 4115, 2655 ] - [ 4247, 2656 ] - [ 3444, 2879 ] - [ 3864, 2880 ] - [ 4116, 2883 ] - [ 4248, 2884 ] - [ 3447, 3031 ] - [ 3867, 3032 ] - [ 4117, 3033 ] - [ 4249, 3034 ] - [ 3448, 3163 ] - [ 3868, 3164 ] - [ 4118, 3165 ] - [ 4250, 3166 ]