# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2ed11217-4a7a-4fd6-b7af-7999b76e7e1c/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 LiNdTiO4 / P4/nmm (129) / materials id 10520](https://mdr.nims.go.jp/datasets/bd969271-4a8e-4f21-9606-fd374e5af0fd) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249654044833289 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249654044833289 ] mass: 15.999400 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.709460636224454 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.290539363775546 ] mass: 47.867000 - symbol: Nd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116282786079770 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.883717213920230 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.269712509902461, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269712509902461, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083144425941105 ] # c*unit_cell: lattice: - [ 3.707651530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.707651530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.027264470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.923766633587992 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076233366412008 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.560943332042894 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.439056667957106 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750345955166711 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750345955166711 ] mass: 15.999400 reduced_to: 8 - 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symbol: Ti # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.290539363775546 ] mass: 47.867000 reduced_to: 100 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.116282786079770 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.883717213920230 ] mass: 144.242000 reduced_to: 118 - symbol: Nd # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.883717213920230 ] mass: 144.242000 reduced_to: 118nac: born_effective_charge: - # 1 (Li) - [ 1.000295238571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.000295238571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.456515130000000 ] - # 2 (Li) - [ 1.000295238571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.000295238571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.456515130000000 ] - # 3 (O) - [ -2.435497611428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.435497611428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616555540000000 ] - # 4 (O) - [ -2.435497611428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.435497611428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616555540000000 ] - # 5 (O) - [ -1.251362761428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.251362761428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.760566390000001 ] - # 6 (O) - [ -1.251362761428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.251362761428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.760566390000001 ] - # 7 (O) - [ -2.028158361428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.931833221428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.571653200000000 ] - # 8 (O) - [ -4.931833221428573, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.028158361428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.571653200000000 ] - # 9 (O) - [ -2.028158361428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.931833221428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.571653200000000 ] - # 10 (O) - [ -4.931833221428573, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.028158361428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.571653200000000 ] - # 11 (Ti) - [ 6.002817658571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.002817658571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.403317780000001 ] - # 12 (Ti) - [ 6.002817658571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.002817658571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.403317780000001 ] - # 13 (Nd) - [ 3.643739058571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.643739058571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.660595420000000 ] - # 14 (Nd) - [ 3.643739058571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.643739058571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.660595420000000 ] dielectric_constant: - [ 5.132489970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.132489970000000, 0.000000000000000 ] - 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atom: 19 pair_distance: 5.42342742 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: [ 87, 88, 89, 90 ] - atom: 20 pair_distance: 5.42342742 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: [ 91, 92, 93, 94 ] - atom: 21 pair_distance: 7.54366785 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: [ 95, 96, 97, 98 ] - atom: 22 pair_distance: 6.56964571 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 23 pair_distance: 6.56964571 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 24 pair_distance: 8.40556985 displacements: - 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atom: 66 pair_distance: 4.77626030 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: [ 245, 246, 247, 248 ] - atom: 67 pair_distance: 4.77626030 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: [ 249, 250, 251, 252, 253, 254 ] - atom: 68 pair_distance: 6.04643220 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 7793, 7794, 7795, 7796 ] - atom: 100 pair_distance: 3.35646288 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: [ 7797, 7798, 7799, 7800 ] - atom: 101 pair_distance: 6.22568894 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: [ 7801, 7802, 7803, 7804 ] - atom: 107 pair_distance: 8.13956771 displacements: - [ 0.0067896746798069, 0.0000000000000000, 0.0073416835768364 ] - [ -0.0067896746798069, 0.0000000000000000, -0.0073416835768364 ] displacement_ids: [ 7805, 7806 ] - atom: 109 pair_distance: 0.00000000 displacements: - [ 0.0067896746798069, 0.0000000000000000, 0.0073416835768364 ] - [ -0.0067896746798069, 0.0000000000000000, -0.0073416835768364 ] displacement_ids: [ 7807, 7808 ] - atom: 110 pair_distance: 3.70765153 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: [ 7809, 7810, 7811, 7812 ] - atom: 113 pair_distance: 5.24341108 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: [ 7813, 7814, 7815, 7816 ] - atom: 118 pair_distance: 3.83370095 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: [ 7817, 7818, 7819, 7820 ] - atom: 119 pair_distance: 6.49543091 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: [ 7821, 7822, 7823, 7824 ] - atom: 125 pair_distance: 8.34769324 displacements: - [ 0.0067896746798069, 0.0000000000000000, 0.0073416835768364 ] - [ -0.0067896746798069, 0.0000000000000000, -0.0073416835768364 ] displacement_ids: [ 7825, 7826 ]displacement_pair_info: number_of_singles: 26 number_of_pairs: 7800 duplicated_supercell_ids: # 0 means perfect supercell - [ 2157, 901 ] - [ 2285, 902 ] - [ 2158, 1125 ] - [ 2286, 1126 ] - [ 3253, 933 ] - [ 3381, 934 ] - [ 3254, 1157 ] - [ 3382, 1158 ] - [ 3507, 207 ] - [ 3927, 208 ] - [ 4347, 209 ] - [ 4767, 210 ] - [ 5187, 211 ] - [ 5411, 212 ] - [ 3508, 627 ] - [ 3928, 628 ] - [ 4348, 629 ] - [ 4768, 630 ] - [ 5188, 631 ] - [ 5412, 632 ] - [ 3511, 963 ] - [ 3931, 964 ] - [ 4351, 965 ] - [ 4771, 966 ] - [ 5191, 967 ] - [ 5415, 968 ] - [ 3512, 1187 ] - [ 3932, 1188 ] - [ 4352, 1189 ] - [ 4772, 1190 ] - [ 5192, 1191 ] - [ 5416, 1192 ] - [ 6477, 1029 ] - [ 6605, 1030 ] - [ 6478, 1253 ] - [ 6606, 1254 ] - [ 7573, 1061 ] - [ 7701, 1062 ] - [ 7574, 1285 ] - [ 7702, 1286 ] - [ 3567, 1495 ] - [ 3987, 1496 ] - [ 3568, 1915 ] - [ 3988, 1916 ] - [ 5221, 2213 ] - [ 5445, 2214 ] - [ 5222, 2341 ] - [ 5446, 2342 ] - [ 3627, 2591 ] - [ 4047, 2592 ] - [ 3628, 3011 ] - [ 4048, 3012 ] - [ 5253, 3309 ] - [ 5477, 3310 ] - [ 5254, 3437 ] - [ 5478, 3438 ] - [ 5815, 3807 ] - [ 6235, 3808 ] - [ 5816, 4227 ] - [ 6236, 4228 ] - [ 6533, 5349 ] - [ 6661, 5350 ] - [ 6534, 5573 ] - [ 6662, 5574 ] - [ 6911, 3867 ] - [ 7331, 3868 ] - [ 6912, 4287 ] - [ 7332, 4288 ] - [ 7629, 5381 ] - [ 7757, 5382 ] - [ 7630, 5605 ] - [ 7758, 5606 ]