# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0832cf35-73ab-4006-9c51-5bd83984f12b/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 Th(FeP3)4 / Im-3 (204) / materials id 9619](https://mdr.nims.go.jp/datasets/3ea8d1db-2be4-4507-b8a2-f920760a99a7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3" number: 204 Hall_symbol: "-I 2 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.859231185000000, 3.859231185000000, 3.859231185000000 ] # a - [ 3.859231185000000, -3.859231185000000, 3.859231185000000 ] # b - [ 3.859231185000000, 3.859231185000000, -3.859231185000000 ] # c points: - symbol: P # 1 coordinates: [ 0.846428444871486, 0.350918869148705, 0.197347314020191 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.846428444871486, 0.649081130851295, 0.495509575722781 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.153571555128514, 0.350918869148705, 0.504490424277219 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.649081130851295, 0.495509575722781, 0.846428444871486 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.197347314020191, 0.846428444871486, 0.350918869148705 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.153571555128514, 0.649081130851295, 0.802652685979809 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.350918869148705, 0.197347314020191, 0.846428444871486 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.504490424277219, 0.153571555128514, 0.350918869148705 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.350918869148705, 0.504490424277219, 0.153571555128514 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.495509575722781, 0.846428444871486, 0.649081130851295 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.649081130851295, 0.802652685979809, 0.153571555128514 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.802652685979809, 0.153571555128514, 0.649081130851295 ] mass: 30.973762 - symbol: Fe # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Fe # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Th # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.129559483749870, 0.129559483749870 ] # a* - [ 0.129559483749870, 0.000000000000000, 0.129559483749870 ] # b* - [ 0.129559483749870, 0.129559483749870, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.718462370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.718462370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.718462370000000 ] # c points: - symbol: P # 1 coordinates: [ 0.850918869148705, 0.346428444871486, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.149081130851295, 0.346428444871486, 0.500000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.350918869148705, 0.153571555128514, 0.000000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.346428444871486, 0.500000000000000, 0.149081130851295 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.350918869148705, 0.846428444871486 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.649081130851295, 0.153571555128514, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.346428444871486, 0.500000000000000, 0.850918869148705 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.850918869148705, 0.653571555128514 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.153571555128514, 0.000000000000000, 0.350918869148705 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.649081130851295, 0.846428444871486 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.153571555128514, 0.000000000000000, 0.649081130851295 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.149081130851295, 0.653571555128514 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.350918869148705, 0.846428444871486, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.649081130851295, 0.846428444871486, 0.000000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 15 coordinates: [ 0.850918869148705, 0.653571555128514, 0.500000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 16 coordinates: [ 0.846428444871486, 0.000000000000000, 0.649081130851295 ] mass: 30.973762 reduced_to: 4 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.850918869148705, 0.346428444871486 ] mass: 30.973762 reduced_to: 5 - symbol: P # 18 coordinates: [ 0.149081130851295, 0.653571555128514, 0.500000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 19 coordinates: [ 0.846428444871486, 0.000000000000000, 0.350918869148705 ] mass: 30.973762 reduced_to: 7 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.350918869148705, 0.153571555128514 ] mass: 30.973762 reduced_to: 8 - symbol: P # 21 coordinates: [ 0.653571555128514, 0.500000000000000, 0.850918869148705 ] mass: 30.973762 reduced_to: 9 - symbol: P # 22 coordinates: [ 0.500000000000000, 0.149081130851295, 0.346428444871486 ] mass: 30.973762 reduced_to: 10 - symbol: P # 23 coordinates: [ 0.653571555128514, 0.500000000000000, 0.149081130851295 ] mass: 30.973762 reduced_to: 11 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.649081130851295, 0.153571555128514 ] mass: 30.973762 reduced_to: 12 - symbol: Fe # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 26 - symbol: Fe # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 27 - symbol: Fe # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 28 - symbol: Fe # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 26 - symbol: Fe # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 27 - symbol: Fe # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 28 - symbol: Th # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 33supercell: lattice: - [ 7.718462370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.718462370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.718462370000000 ] # c points: - symbol: P # 1 coordinates: [ 0.850918869148705, 0.346428444871486, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.149081130851295, 0.346428444871486, 0.500000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.350918869148705, 0.153571555128514, 0.000000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.346428444871486, 0.500000000000000, 0.149081130851295 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.350918869148705, 0.846428444871486 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.649081130851295, 0.153571555128514, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.346428444871486, 0.500000000000000, 0.850918869148705 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.850918869148705, 0.653571555128514 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.153571555128514, 0.000000000000000, 0.350918869148705 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.649081130851295, 0.846428444871486 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.153571555128514, 0.000000000000000, 0.649081130851295 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.149081130851295, 0.653571555128514 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.350918869148705, 0.846428444871486, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.649081130851295, 0.846428444871486, 0.000000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 15 coordinates: [ 0.850918869148705, 0.653571555128514, 0.500000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 16 coordinates: [ 0.846428444871486, 0.000000000000000, 0.649081130851295 ] mass: 30.973762 reduced_to: 4 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.850918869148705, 0.346428444871486 ] mass: 30.973762 reduced_to: 5 - symbol: P # 18 coordinates: [ 0.149081130851295, 0.653571555128514, 0.500000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 19 coordinates: [ 0.846428444871486, 0.000000000000000, 0.350918869148705 ] mass: 30.973762 reduced_to: 7 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.350918869148705, 0.153571555128514 ] mass: 30.973762 reduced_to: 8 - symbol: P # 21 coordinates: [ 0.653571555128514, 0.500000000000000, 0.850918869148705 ] mass: 30.973762 reduced_to: 9 - symbol: P # 22 coordinates: [ 0.500000000000000, 0.149081130851295, 0.346428444871486 ] mass: 30.973762 reduced_to: 10 - symbol: P # 23 coordinates: [ 0.653571555128514, 0.500000000000000, 0.149081130851295 ] mass: 30.973762 reduced_to: 11 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.649081130851295, 0.153571555128514 ] mass: 30.973762 reduced_to: 12 - symbol: Fe # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 26 - symbol: Fe # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 27 - symbol: Fe # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 28 - symbol: Fe # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 26 - symbol: Fe # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 27 - symbol: Fe # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 28 - symbol: Th # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 33nac: born_effective_charge: - # 1 (P) - [ 1.674138798823527, 0.085929010000000, 0.000000000000000 ] - [ 0.673988680000000, 2.207777338823529, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.520344658823530 ] - # 2 (P) - [ 1.674138798823527, -0.085929010000000, 0.000000000000000 ] - [ -0.673988680000000, 2.207777338823529, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.520344658823530 ] - # 3 (P) - [ 1.674138798823527, -0.085929010000000, 0.000000000000000 ] - [ -0.673988680000000, 2.207777338823529, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.520344658823530 ] - # 4 (P) - [ 2.207777338823530, 0.000000000000000, -0.673988680000000 ] - [ 0.000000000000000, 2.520344658823529, 0.000000000000000 ] - [ -0.085929010000000, 0.000000000000000, 1.674138798823527 ] - # 5 (P) - [ 2.520344658823530, 0.000000000000000, 0.000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 8 pair_distance: 4.83411196 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 9 pair_distance: 3.73238935 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 10 pair_distance: 3.73238935 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 12 pair_distance: 3.32588031 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 13 pair_distance: 6.68438449 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 14 pair_distance: 5.67576527 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 15 pair_distance: 2.37067254 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - 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atom: 21 pair_distance: 4.83398771 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: [ 1375, 1376, 1377, 1378 ] - atom: 25 pair_distance: 3.34219225 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: [ 1379, 1380, 1381, 1382, 1383, 1384 ] - atom: 28 pair_distance: 3.34219225 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: [ 1385, 1386, 1387, 1388, 1389, 1390 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1391, 1392 ] - atom: 34 pair_distance: 6.68438449 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1393, 1394 ]displacement_pair_info: number_of_singles: 10 number_of_pairs: 1384 duplicated_supercell_ids: # 0 means perfect supercell - [ 867, 91 ] - [ 1071, 92 ] - [ 868, 203 ] - [ 1072, 204 ] - [ 869, 315 ] - [ 1073, 316 ] - [ 870, 427 ] - [ 1074, 428 ] - [ 871, 603 ] - 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