# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7eaf159f-78d2-46b9-a0fc-21c4c5f35753/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 KCa(PO3)3 / P-6c2 (188) / materials id 11625](https://mdr.nims.go.jp/datasets/3eb8aad1-387c-4c1a-9c52-1379c12fdfa1) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-6c2" number: 188 Hall_symbol: "P -6c 2"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: - [ 6.828386544783612, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.166666666666666, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.166666666666666, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 109 coordinates: [ 0.166666666666666, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.166666666666666, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -1.067659370000643, 0.042893721138080, 0.147228750126626 ] - [ 0.042949301138080, -1.575742997856500, -0.649610770351049 ] - [ 0.071272440791142, -0.521797531956076, -1.815018548571429 ] - # 2 (O) - [ -1.485893209906930, -0.198518118916024, -0.636193804759295 ] - [ -0.198573698916027, -1.157509157950213, -0.197301547398434 ] - [ -0.487526138701559, -0.199175021663187, -1.815018548571429 ] - # 3 (O) - [ -1.411550971878142, -0.241495210054103, 0.488965054632670 ] - [ -0.241439630054108, -1.231851395979001, 0.452309222952615 ] - [ 0.416253697910417, 0.322622510292889, -1.815018548571429 ] - # 4 (O) - [ -1.485893209906930, 0.198518118916024, -0.636193804759295 ] - [ 0.198573698916027, -1.157509157950213, 0.197301547398434 ] - [ -0.487526138701560, 0.199175021663187, -1.815018548571429 ] - # 5 (O) - [ -1.411550971878142, -0.241495210054103, -0.488965054632670 ] - [ -0.241439630054108, -1.231851395979001, -0.452309222952615 ] - [ -0.416253697910417, -0.322622510292889, -1.815018548571429 ] - # 6 (O) - [ -1.485893209906930, 0.198518118916024, 0.636193804759295 ] - [ 0.198573698916027, -1.157509157950213, -0.197301547398434 ] - [ 0.487526138701560, -0.199175021663187, -1.815018548571429 ] - # 7 (O) - [ -1.067659370000643, 0.042893721138080, -0.147228750126626 ] - [ 0.042949301138080, -1.575742997856500, 0.649610770351049 ] - [ -0.071272440791142, 0.521797531956076, -1.815018548571429 ] - # 8 (O) - [ -1.067659370000643, -0.042893721138079, -0.147228750126626 ] - [ -0.042949301138080, -1.575742997856500, -0.649610770351049 ] - [ -0.071272440791142, -0.521797531956076, -1.815018548571429 ] - # 9 (O) - [ -1.411550971878142, 0.241495210054103, -0.488965054632670 ] - [ 0.241439630054108, -1.231851395979001, 0.452309222952615 ] - [ -0.416253697910417, 0.322622510292889, -1.815018548571429 ] - # 10 (O) - [ -1.411550971878142, 0.241495210054103, 0.488965054632670 ] - [ 0.241439630054108, -1.231851395979001, -0.452309222952615 ] - [ 0.416253697910417, -0.322622510292889, -1.815018548571429 ] - # 11 (O) - [ -2.888011858001012, 0.740927077951285, -0.000000000000000 ] - [ 0.629370727951298, -1.290911769856132, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 12 (O) - [ -2.283543147223210, -0.978360900835552, -0.000000000000000 ] - [ -1.089917250835572, -1.895380480633933, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 13 (O) - [ -1.096830436561494, 0.404768347884266, -0.000000000000000 ] - [ 0.293211997884272, -3.082093191295649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 14 (O) - [ -2.283543147223210, 0.978360900835552, -0.000000000000000 ] - [ 1.089917250835572, -1.895380480633933, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 15 (O) - [ -2.888011858001011, -0.740927077951285, -0.000000000000000 ] - [ -0.629370727951298, -1.290911769856132, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 16 (O) - [ -1.096830436561494, -0.404768347884266, -0.000000000000000 ] - [ -0.293211997884272, -3.082093191295649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.757139878571429 ] - # 17 (O) - [ -1.485893209906930, -0.198518118916024, 0.636193804759295 ] - [ -0.198573698916027, -1.157509157950213, 0.197301547398434 ] - [ 0.487526138701559, 0.199175021663187, -1.815018548571429 ] - # 18 (O) - [ -1.067659370000643, -0.042893721138079, 0.147228750126626 ] - [ -0.042949301138080, -1.575742997856500, 0.649610770351049 ] - [ 0.071272440791142, 0.521797531956076, -1.815018548571429 ] - # 19 (P) - [ 3.489591419732933, 0.655827317989016, -0.000000000000000 ] - [ 0.451153131322360, 3.525942042409924, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 20 (P) - [ 3.996190982038859, -0.158667737653681, -0.000000000000000 ] - [ -0.363341924320352, 3.019342480103998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 21 (P) - [ 3.037517791442494, -0.190148300335338, -0.000000000000000 ] - [ -0.394822487002010, 3.978015670700363, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 22 (P) - [ 3.489591419732933, -0.655827317989016, -0.000000000000000 ] - [ -0.451153131322360, 3.525942042409924, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 23 (P) - [ 3.037517791442494, 0.190148300335338, -0.000000000000000 ] - [ 0.394822487002010, 3.978015670700363, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 24 (P) - [ 3.996190982038859, 0.158667737653681, -0.000000000000000 ] - [ 0.363341924320352, 3.019342480103998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026283461428572 ] - # 25 (K) - [ 1.265497071071428, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.265497071071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.189266601428572 ] - # 26 (K) - [ 1.265497071071428, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.265497071071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.189266601428572 ] - # 27 (Ca) - [ 2.409795281071429, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.409795281071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.893413941428570 ] - # 28 (Ca) - [ 2.409795281071429, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.409795281071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.893413941428570 ] dielectric_constant: - [ 2.405083110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.405083110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.406462030000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0230777406631103, 0.0191679580697309, 0.0000852603264308 ] - 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