# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/64471731-f1ed-43c3-8934-d53a576de040/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 LiAl5O8 / P4_332 (212) / materials id 530399](https://mdr.nims.go.jp/datasets/c5833714-dcfd-4b0e-8dab-e1bd3f506a4b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_332" number: 212 Hall_symbol: "P 4acd 2ab 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: - 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symbol: O # 39 coordinates: [ 0.365209439999997, 0.382224830000006, 0.865056029999999 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.367775169999994, 0.615209439999996, 0.615056029999999 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.382224830000006, 0.865056029999999, 0.365209439999997 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.384790560000004, 0.115056029999999, 0.132224830000006 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.384943970000001, 0.867775169999994, 0.884790560000004 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.385480890000001, 0.385480890000001, 0.385480890000001 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.615056029999999, 0.367775169999994, 0.615209439999996 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.617775169999994, 0.365056029999999, 0.134790560000004 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.632224830000006, 0.115209439999997, 0.884943970000001 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.634790560000004, 0.882224830000006, 0.634943970000001 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.634943970000001, 0.634790560000004, 0.882224830000006 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.635480890000001, 0.135480890000001, 0.364519109999999 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.865056029999999, 0.365209439999997, 0.382224830000006 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.882224830000006, 0.634943970000001, 0.634790560000004 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.884790560000004, 0.384943970000001, 0.867775169999994 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.885480890000001, 0.114519109999999, 0.614519109999999 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.134790560000004, 0.617775169999994, 0.365056029999999 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.135480890000001, 0.364519109999999, 0.635480890000001 ] mass: 15.999400 reduced_to: 56nac: born_effective_charge: - # 1 (Al) - [ 2.809055849285715, -0.053786270000000, 0.016609880000000 ] - [ 0.016609880000000, 2.809055849285715, -0.053786270000000 ] - [ -0.053786270000000, 0.016609880000000, 2.809055849285715 ] - # 2 (Al) - [ 2.809055849285715, 0.053786270000000, 0.016609880000000 ] - [ -0.016609880000000, 2.809055849285715, 0.053786270000000 ] - [ -0.053786270000000, -0.016609880000000, 2.809055849285715 ] - # 3 (Al) - [ 2.893179579285715, -0.027311270000000, 0.106184480000000 ] - [ -0.044571920000000, 2.901139369285715, -0.044571920000000 ] - [ 0.106184480000000, -0.027311270000000, 2.893179579285715 ] - # 4 (Al) - [ 2.901139369285715, 0.044571920000000, 0.044571920000000 ] - [ 0.027311270000000, 2.893179579285715, 0.106184480000000 ] - [ 0.027311270000000, 0.106184480000000, 2.893179579285715 ] - # 5 (Al) - [ 2.893179579285715, 0.106184480000000, -0.027311270000000 ] - [ 0.106184480000000, 2.893179579285715, -0.027311270000000 ] - [ -0.044571920000000, -0.044571920000000, 2.901139369285715 ] - # 6 (Al) - [ 2.809055849285715, 0.016609880000000, 0.053786270000000 ] - [ -0.053786270000000, 2.809055849285715, -0.016609880000000 ] - [ -0.016609880000000, 0.053786270000000, 2.809055849285715 ] - # 7 (Al) - [ 2.809055849285715, 0.016609880000000, -0.053786270000000 ] - [ -0.053786270000000, 2.809055849285715, 0.016609880000000 ] - [ 0.016609880000000, -0.053786270000000, 2.809055849285715 ] - # 8 (Al) - [ 2.893179579285715, 0.106184480000000, 0.027311270000000 ] - [ 0.106184480000000, 2.893179579285715, 0.027311270000000 ] - [ 0.044571920000000, 0.044571920000000, 2.901139369285715 ] - # 9 (Al) - [ 2.901139369285715, 0.044571920000000, -0.044571920000000 ] - [ 0.027311270000000, 2.893179579285715, -0.106184480000000 ] - [ -0.027311270000000, -0.106184480000000, 2.893179579285715 ] - # 10 (Al) - [ 2.893179579285715, -0.027311270000000, -0.106184480000000 ] - [ -0.044571920000000, 2.901139369285715, 0.044571920000000 ] - [ -0.106184480000000, 0.027311270000000, 2.893179579285715 ] - # 11 (Al) - [ 2.809055849285715, 0.053786270000000, -0.016609880000000 ] - [ -0.016609880000000, 2.809055849285715, -0.053786270000000 ] - [ 0.053786270000000, 0.016609880000000, 2.809055849285715 ] - # 12 (Al) - [ 2.809055849285715, -0.053786270000000, -0.016609880000000 ] - [ 0.016609880000000, 2.809055849285715, 0.053786270000000 ] - [ 0.053786270000000, -0.016609880000000, 2.809055849285715 ] - # 13 (Al) - [ 2.893179579285715, 0.027311270000000, -0.106184480000000 ] - [ 0.044571920000000, 2.901139369285715, -0.044571920000000 ] - [ -0.106184480000000, -0.027311270000000, 2.893179579285715 ] - # 14 (Al) - [ 2.901139369285715, -0.044571920000000, -0.044571920000000 ] - [ -0.027311270000000, 2.893179579285715, 0.106184480000000 ] - [ -0.027311270000000, 0.106184480000000, 2.893179579285715 ] - # 15 (Al) - [ 2.893179579285715, -0.106184480000000, 0.027311270000000 ] - [ -0.106184480000000, 2.893179579285715, -0.027311270000000 ] - [ 0.044571920000000, -0.044571920000000, 2.901139369285715 ] - # 16 (Al) - [ 2.809055849285715, -0.016609880000000, -0.053786270000000 ] - [ 0.053786270000000, 2.809055849285715, -0.016609880000000 ] - [ 0.016609880000000, 0.053786270000000, 2.809055849285715 ] - # 17 (Al) - [ 2.809055849285715, -0.016609880000000, 0.053786270000000 ] - [ 0.053786270000000, 2.809055849285715, 0.016609880000000 ] - [ -0.016609880000000, -0.053786270000000, 2.809055849285715 ] - # 18 (Al) - [ 2.893179579285715, -0.106184480000000, -0.027311270000000 ] - [ -0.106184480000000, 2.893179579285715, 0.027311270000000 ] - [ -0.044571920000000, 0.044571920000000, 2.901139369285715 ] - # 19 (Al) - [ 2.901139369285715, -0.044571920000000, 0.044571920000000 ] - [ -0.027311270000000, 2.893179579285715, -0.106184480000000 ] - [ 0.027311270000000, -0.106184480000000, 2.893179579285715 ] - # 20 (Al) - [ 2.893179579285715, 0.027311270000000, 0.106184480000000 ] - [ 0.044571920000000, 2.901139369285715, 0.044571920000000 ] - [ 0.106184480000000, 0.027311270000000, 2.893179579285715 ] - # 21 (Li) - [ 1.061271039285715, -0.037902780000000, -0.037902780000000 ] - [ -0.037902780000000, 1.061271039285715, 0.037902780000000 ] - [ -0.037902780000000, 0.037902780000000, 1.061271039285715 ] - # 22 (Li) - [ 1.061271039285715, -0.037902780000000, 0.037902780000000 ] - [ -0.037902780000000, 1.061271039285715, -0.037902780000000 ] - [ 0.037902780000000, -0.037902780000000, 1.061271039285715 ] - # 23 (Li) - [ 1.061271039285715, 0.037902780000000, 0.037902780000000 ] - [ 0.037902780000000, 1.061271039285715, 0.037902780000000 ] - [ 0.037902780000000, 0.037902780000000, 1.061271039285715 ] - # 24 (Li) - [ 1.061271039285715, 0.037902780000000, -0.037902780000000 ] - [ 0.037902780000000, 1.061271039285715, -0.037902780000000 ] - [ -0.037902780000000, -0.037902780000000, 1.061271039285715 ] - # 25 (O) - [ -1.958382280714286, 0.092395730000000, -0.097623850000000 ] - [ 0.097623850000000, -1.958382280714286, 0.092395730000000 ] - [ -0.092395730000000, 0.097623850000000, -1.958382280714286 ] - # 26 (O) - [ -2.016195420714286, -0.130650620000000, 0.154220670000000 ] - [ -0.119892670000000, -2.055628290714286, 0.185660220000000 ] - [ 0.137473250000000, 0.174389240000000, -1.653234640714286 ] - # 27 (O) - [ -1.958382280714286, -0.097623850000000, -0.092395730000000 ] - [ -0.092395730000000, -1.958382280714286, -0.097623850000000 ] - [ -0.097623850000000, -0.092395730000000, -1.958382280714286 ] - # 28 (O) - [ -2.016195420714286, 0.154220670000000, 0.130650620000000 ] - [ 0.137473250000000, -1.653234640714286, -0.174389240000000 ] - [ 0.119892670000000, -0.185660220000000, -2.055628290714286 ] - # 29 (O) - [ -1.653234640714286, -0.137473250000000, -0.174389240000000 ] - [ -0.154220670000000, -2.016195420714286, -0.130650620000000 ] - [ -0.185660220000000, -0.119892670000000, -2.055628290714286 ] - # 30 (O) - [ -2.055628290714286, 0.185660220000000, 0.119892670000000 ] - [ 0.174389240000000, -1.653234640714286, -0.137473250000000 ] - [ 0.130650620000000, -0.154220670000000, -2.016195420714286 ] - # 31 (O) - [ -1.958382280714286, -0.092395730000000, 0.097623850000000 ] - [ -0.097623850000000, -1.958382280714286, 0.092395730000000 ] - [ 0.092395730000000, 0.097623850000000, -1.958382280714286 ] - # 32 (O) - [ -2.055628290714286, -0.185660220000000, 0.119892670000000 ] - [ -0.174389240000000, -1.653234640714286, 0.137473250000000 ] - [ 0.130650620000000, 0.154220670000000, -2.016195420714286 ] - # 33 (O) - [ -2.016195420714286, 0.130650620000000, -0.154220670000000 ] - [ 0.119892670000000, -2.055628290714286, 0.185660220000000 ] - [ -0.137473250000000, 0.174389240000000, -1.653234640714286 ] - # 34 (O) - [ -1.653234640714286, -0.174389240000000, 0.137473250000000 ] - [ -0.185660220000000, -2.055628290714286, 0.119892670000000 ] - [ 0.154220670000000, 0.130650620000000, -2.016195420714286 ] - # 35 (O) - [ -1.653234640714286, 0.137473250000000, -0.174389240000000 ] - [ 0.154220670000000, -2.016195420714286, 0.130650620000000 ] - [ -0.185660220000000, 0.119892670000000, -2.055628290714286 ] - # 36 (O) - [ -2.055628290714286, 0.119892670000000, -0.185660220000000 ] - [ 0.130650620000000, -2.016195420714286, 0.154220670000000 ] - [ -0.174389240000000, 0.137473250000000, -1.653234640714286 ] - # 37 (O) - [ -1.958382280714286, 0.097623850000000, 0.092395730000000 ] - [ 0.092395730000000, -1.958382280714286, -0.097623850000000 ] - [ 0.097623850000000, -0.092395730000000, -1.958382280714286 ] - # 38 (O) - [ -2.055628290714286, 0.119892670000000, 0.185660220000000 ] - [ 0.130650620000000, -2.016195420714286, -0.154220670000000 ] - [ 0.174389240000000, -0.137473250000000, -1.653234640714286 ] - # 39 (O) - [ -2.016195420714286, -0.154220670000000, -0.130650620000000 ] - [ -0.137473250000000, -1.653234640714286, -0.174389240000000 ] - [ -0.119892670000000, -0.185660220000000, -2.055628290714286 ] - # 40 (O) - [ -1.653234640714286, 0.137473250000000, 0.174389240000000 ] - [ 0.154220670000000, -2.016195420714286, -0.130650620000000 ] - [ 0.185660220000000, -0.119892670000000, -2.055628290714286 ] - # 41 (O) - [ -1.653234640714286, -0.174389240000000, -0.137473250000000 ] - [ -0.185660220000000, -2.055628290714286, -0.119892670000000 ] - [ -0.154220670000000, -0.130650620000000, -2.016195420714286 ] - # 42 (O) - [ -2.016195420714286, 0.130650620000000, 0.154220670000000 ] - [ 0.119892670000000, -2.055628290714286, -0.185660220000000 ] - [ 0.137473250000000, -0.174389240000000, -1.653234640714286 ] - # 43 (O) - [ -2.055628290714286, -0.185660220000000, -0.119892670000000 ] - [ -0.174389240000000, -1.653234640714286, -0.137473250000000 ] - [ -0.130650620000000, -0.154220670000000, -2.016195420714286 ] - # 44 (O) - [ -1.958382280714286, -0.092395730000000, -0.097623850000000 ] - [ -0.097623850000000, -1.958382280714286, -0.092395730000000 ] - [ -0.092395730000000, -0.097623850000000, -1.958382280714286 ] - # 45 (O) - [ -2.055628290714286, 0.185660220000000, -0.119892670000000 ] - [ 0.174389240000000, -1.653234640714286, 0.137473250000000 ] - [ -0.130650620000000, 0.154220670000000, -2.016195420714286 ] - # 46 (O) - [ -1.653234640714286, 0.174389240000000, -0.137473250000000 ] - [ 0.185660220000000, -2.055628290714286, 0.119892670000000 ] - [ -0.154220670000000, 0.130650620000000, -2.016195420714286 ] - # 47 (O) - [ -1.653234640714286, -0.137473250000000, 0.174389240000000 ] - [ -0.154220670000000, -2.016195420714286, 0.130650620000000 ] - [ 0.185660220000000, 0.119892670000000, -2.055628290714286 ] - # 48 (O) - [ -2.016195420714286, 0.154220670000000, -0.130650620000000 ] - [ 0.137473250000000, -1.653234640714286, 0.174389240000000 ] - [ -0.119892670000000, 0.185660220000000, -2.055628290714286 ] - # 49 (O) - [ -2.055628290714286, -0.119892670000000, 0.185660220000000 ] - [ -0.130650620000000, -2.016195420714286, 0.154220670000000 ] - [ 0.174389240000000, 0.137473250000000, -1.653234640714286 ] - # 50 (O) - [ -1.958382280714286, -0.097623850000000, 0.092395730000000 ] - [ -0.092395730000000, -1.958382280714286, 0.097623850000000 ] - [ 0.097623850000000, 0.092395730000000, -1.958382280714286 ] - # 51 (O) - [ -2.055628290714286, -0.119892670000000, -0.185660220000000 ] - [ -0.130650620000000, -2.016195420714286, -0.154220670000000 ] - [ -0.174389240000000, -0.137473250000000, -1.653234640714286 ] - # 52 (O) - [ -1.653234640714286, 0.174389240000000, 0.137473250000000 ] - [ 0.185660220000000, -2.055628290714286, -0.119892670000000 ] - [ 0.154220670000000, -0.130650620000000, -2.016195420714286 ] - # 53 (O) - [ -2.016195420714286, -0.130650620000000, -0.154220670000000 ] - [ -0.119892670000000, -2.055628290714286, -0.185660220000000 ] - [ -0.137473250000000, -0.174389240000000, -1.653234640714286 ] - # 54 (O) - [ -1.958382280714286, 0.092395730000000, 0.097623850000000 ] - [ 0.097623850000000, -1.958382280714286, -0.092395730000000 ] - [ 0.092395730000000, -0.097623850000000, -1.958382280714286 ] - # 55 (O) - [ -2.016195420714286, -0.154220670000000, 0.130650620000000 ] - [ -0.137473250000000, -1.653234640714286, 0.174389240000000 ] - [ 0.119892670000000, 0.185660220000000, -2.055628290714286 ] - # 56 (O) - [ -1.958382280714286, 0.097623850000000, -0.092395730000000 ] - [ 0.092395730000000, -1.958382280714286, 0.097623850000000 ] - [ -0.097623850000000, 0.092395730000000, -1.958382280714286 ] dielectric_constant: - [ 3.176938270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.176938270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.176938270000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0212718740019451, -0.0152589718673902, 0.0146516604518248 ] - [ 0.0234165048045269, 0.0029650642066739, -0.0185169030075191 ] - [ 0.0190078215672684, 0.0060201074032181, -0.0224156424427364 ] - [ -0.0062858138448694, 0.0150268684488384, 0.0251928912379852 ] - [ -0.0033599954577968, -0.0247729379199028, 0.0165834850782405 ] - [ -0.0029254971442888, 0.0224704734181173, -0.0196600938661147 ] - [ -0.0074590763803956, 0.0020169128514292, 0.0289878292064301 ] - [ -0.0015790105906313, 0.0288353224477321, -0.0081259402465187 ] - [ -0.0188817468039742, 0.0215784736191299, 0.0088232144878796 ] - [ 0.0132452310492843, -0.0258366034923418, 0.0075520708703368 ] - [ 0.0027506062504270, -0.0283627525014926, 0.0093802151251549 ] - [ -0.0123322840748819, 0.0266106109236076, 0.0063079438622098 ] - [ 0.0115908587628648, 0.0265296841063757, -0.0078630690163089 ] - [ -0.0272825931385441, 0.0124677316940539, -0.0004645191511094 ] - [ -0.0137838859736847, 0.0206960305592666, 0.0167832895033829 ] - [ 0.0064215346053643, 0.0162755932731686, 0.0243694266842390 ] - [ -0.0225195308993962, 0.0181879102505168, 0.0078784927994057 ] - [ 0.0250555664410239, 0.0121995751386443, 0.0111080581901613 ] - [ 0.0292094385362118, 0.0060140127980028, 0.0032619550065453 ] - [ 0.0132118723070077, 0.0058080022011542, 0.0263004475356354 ] - [ 0.0223361948378469, -0.0128095388353971, -0.0153951328344446 ] - [ 0.0016832694181505, -0.0111742043141712, -0.0277903537582931 ] - [ -0.0030453749934948, 0.0297760939852816, -0.0020272933010977 ] - [ 0.0272207694120532, 0.0090985345159344, -0.0087319174456804 ] - 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# 109 - [ 0.1551901700000000, -0.3208702500000000, -1.1909155200000001 ] - [ 0.0245214200000000, 0.2174079000000000, -0.1299620000000000 ] - [ 0.4684685200000000, 0.4408474900000000, -0.4481025700000000 ] - [ 0.4189718800000000, -0.4277974400000000, -0.2052444100000000 ] - [ -0.2070191800000000, -0.0506069700000000, -0.1262857300000000 ] - [ -0.5979928000000000, -0.1063410800000000, 0.2984004600000000 ] - [ 0.0453182900000000, -0.0041960300000000, -0.4959846500000000 ] - [ -0.8951658200000000, -0.1266234000000000, 0.1643802300000000 ] - [ 0.0308877700000000, 0.4108843900000000, -0.5351023900000000 ] - [ 0.6265199499999999, -0.3249446700000000, 0.3834572900000000 ] - [ -0.1006014700000000, -0.5542955300000000, 0.4802017800000000 ] - [ -0.4485743200000000, 0.4637378900000000, -0.3823303800000000 ] - [ 0.4939655900000000, 0.4575719700000000, 0.0441999800000000 ] - [ -0.1199320600000000, -0.1733749500000000, 0.5485550200000000 ] - [ -0.2501497600000000, -0.4586052900000000, 0.1055019400000000 ] - 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