# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f803f061-3a0e-4329-83d2-be85aeee83c2/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 KHoO2 / R-3m (166) / materials id 754883](https://mdr.nims.go.jp/datasets/ba2157b3-7b39-4da2-8e36-5faaccb958aa) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.711678085750099, 0.988237803573801, 6.192337739999993 ] # a - [ -1.711678085750096, 0.988237803573801, 6.192337739999993 ] # b - [ 0.000000000000002, -1.976475607147605, 6.192337739999993 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.500000000000001, 0.500000000000000 ] mass: 164.930320 - symbol: O # 3 coordinates: [ 0.772080915070384, 0.772080915070383, 0.772080915070384 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.227919084929617, 0.227919084929618, 0.227919084929617 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.292111001573575, 0.168650365391755, 0.053829966537538 ] # a* - [ -0.292111001573575, 0.168650365391755, 0.053829966537538 ] # b* - [ 0.000000000000000, -0.337300730783509, 0.053829966537538 ] # c*unit_cell: lattice: - [ 3.423356171500195, 0.000000000000000, 0.000000000000000 ] # a - [ -1.711678085750098, 2.964713410721406, 0.000000000000000 ] # b - 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[ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3429, 3430, 3431, 3432 ] - atom: 82 pair_distance: 8.46811171 displacements: - [ 0.0048382412170685, 0.0000000000000000, 0.0087516525254068 ] - [ -0.0048382412170685, 0.0000000000000000, -0.0087516525254068 ] displacement_ids: [ 3433, 3434 ] - atom: 83 pair_distance: 9.13390844 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3435, 3436, 3437, 3438, 3439, 3440 ] - atom: 87 pair_distance: 10.33765052 displacements: - [ 0.0048382412170685, 0.0000000000000000, 0.0087516525254068 ] - [ -0.0048382412170685, 0.0000000000000000, -0.0087516525254068 ] displacement_ids: [ 3441, 3442 ] - atom: 89 pair_distance: 10.33765052 displacements: - [ 0.0048382412170685, 0.0000000000000000, 0.0087516525254068 ] - [ -0.0048382412170685, 0.0000000000000000, -0.0087516525254068 ] displacement_ids: [ 3443, 3444 ] - atom: 91 pair_distance: 6.50011558 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: [ 3445, 3446, 3447, 3448 ] - atom: 93 pair_distance: 8.10495142 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3449, 3450, 3451, 3452 ] - atom: 94 pair_distance: 7.34648691 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: [ 3453, 3454, 3455, 3456 ] - atom: 100 pair_distance: 4.38701808 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: [ 3457, 3458, 3459, 3460 ] - atom: 102 pair_distance: 6.53335003 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3461, 3462, 3463, 3464 ] - atom: 104 pair_distance: 5.56464690 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3465, 3466, 3467, 3468 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 3456 duplicated_supercell_ids: # 0 means perfect supercell - [ 949, 94 ] - [ 1273, 95 ] - [ 950, 418 ] - [ 1274, 419 ] - [ 1599, 699 ] - [ 1743, 700 ] - [ 1600, 843 ] - [ 1744, 844 ] - [ 1885, 175 ] - [ 2533, 176 ] - [ 3181, 179 ] - [ 3325, 180 ] - [ 1886, 499 ] - [ 2534, 500 ] - [ 3182, 503 ] - [ 3326, 504 ] - [ 1889, 733 ] - [ 2537, 734 ] - [ 3183, 735 ] - [ 3327, 736 ] - [ 1890, 877 ] - [ 2538, 878 ] - [ 3184, 879 ] - [ 3328, 880 ] - [ 2047, 1111 ] - [ 2695, 1112 ] - [ 3217, 1115 ] - [ 3361, 1116 ] - [ 2048, 1435 ] - [ 2696, 1436 ] - [ 3218, 1439 ] - [ 3362, 1440 ] - [ 2051, 1669 ] - [ 2699, 1670 ] - [ 3219, 1671 ] - [ 3363, 1672 ] - [ 2052, 1813 ] - [ 2700, 1814 ] - [ 3220, 1815 ] - [ 3364, 1816 ] - [ 2858, 0 ] - [ 2210, 0 ] - [ 2857, 0 ] - [ 2209, 0 ]