# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/16449090-e27f-4cac-9062-c90697546653/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 MgTi2O5 / Cmcm (63) / materials id 28232](https://mdr.nims.go.jp/datasets/403a9a99-4040-4979-b2ee-c298b556804e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.865622570000000, -4.863840785000000, 0.000000000000000 ] # a - 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symbol: Ti # 90 coordinates: [ 0.833333333333333, 0.633038525569741, 0.433509116560657 ] mass: 47.867000 reduced_to: 76 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.866961474430259, 0.933509116560657 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 92 coordinates: [ 0.333333333333333, 0.866961474430259, 0.933509116560657 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 93 coordinates: [ 0.666666666666667, 0.866961474430259, 0.933509116560657 ] mass: 47.867000 reduced_to: 79 - symbol: Ti # 94 coordinates: [ 0.166666666666667, 0.633038525569741, 0.066490883439343 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 95 coordinates: [ 0.500000000000000, 0.633038525569741, 0.066490883439343 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 96 coordinates: [ 0.833333333333333, 0.633038525569741, 0.066490883439343 ] mass: 47.867000 reduced_to: 82nac: born_effective_charge: - # 1 (O) - [ -4.985922120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.195909067500000, -0.474567170000000 ] - [ 0.000000000000000, -0.251133060000000, -1.519379011250000 ] - # 2 (O) - [ -4.985922120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.195909067500000, -0.474567170000000 ] - [ 0.000000000000000, -0.251133060000000, -1.519379011250000 ] - # 3 (O) - [ -4.985922120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.195909067500000, 0.474567170000000 ] - [ 0.000000000000000, 0.251133060000000, -1.519379011250000 ] - # 4 (O) - [ -4.985922120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.195909067500000, 0.474567170000000 ] - [ 0.000000000000000, 0.251133060000000, -1.519379011250000 ] - # 5 (O) - [ -0.943073070000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.598795327500001, 0.335544430000000 ] - [ 0.000000000000000, 0.416923870000000, -2.090239571250001 ] - # 6 (O) - [ -0.943073070000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.598795327500001, 0.335544430000000 ] - [ 0.000000000000000, 0.416923870000000, -2.090239571250001 ] - # 7 (O) - [ -1.918885360000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.665318757500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.418859181249999 ] - # 8 (O) - [ -1.918885360000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.665318757500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.418859181249999 ] - # 9 (O) - [ -0.943073070000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.598795327500001, -0.335544430000000 ] - [ 0.000000000000000, -0.416923870000000, -2.090239571250001 ] - # 10 (O) - [ -0.943073070000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.598795327500001, -0.335544430000000 ] - [ 0.000000000000000, -0.416923870000000, -2.090239571250001 ] - # 11 (Mg) - [ 1.779089719999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.424171142499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.455550268750000 ] - # 12 (Mg) - [ 1.779089719999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.424171142499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.455550268750000 ] - # 13 (Ti) - [ 5.998893010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.415278202500001, -0.450946410000000 ] - [ 0.000000000000000, -1.114585270000001, 4.591273038750000 ] - # 14 (Ti) - [ 5.998893010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.415278202500001, -0.450946410000000 ] - [ 0.000000000000000, -1.114585270000001, 4.591273038750000 ] - # 15 (Ti) - [ 5.998893010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.415278202500001, 0.450946410000000 ] - [ 0.000000000000000, 1.114585270000001, 4.591273038750000 ] - # 16 (Ti) - [ 5.998893010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.415278202500001, 0.450946410000000 ] - [ 0.000000000000000, 1.114585270000001, 4.591273038750000 ] dielectric_constant: - 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atom: 11 pair_distance: 5.30221538 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 12 pair_distance: 5.30221538 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 13 pair_distance: 2.64703068 displacements: - 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atom: 26 pair_distance: 5.58931022 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 27 pair_distance: 5.58931022 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 28 pair_distance: 5.04747091 displacements: - 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atom: 41 pair_distance: 8.31704112 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: [ 271, 272, 273, 274, 275, 276 ] - atom: 42 pair_distance: 6.42874734 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: [ 277, 278, 279, 280, 281, 282 ] - atom: 43 pair_distance: 2.98106825 displacements: - 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