# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/871969cd-f20d-4819-a594-b4f6b2b61896/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 KNa(BH4)2 / P3m1 (156) / materials id 571414](https://mdr.nims.go.jp/datasets/4afb7637-d912-4a8f-8414-bea44665aa7e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.627627819402615, 0.000000000000000, 0.000000000000000 ] # a - [ -2.313813909701308, 4.007643250862251, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.929823450000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844508347586045 ] mass: 39.098300 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.301571563486351 ] mass: 22.989769 - symbol: B # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666004285918203 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.145541390537970 ] mass: 10.811000 - symbol: H # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.843961693442075 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.968760324495724 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.811659626407323, 0.188340373592677, 0.206750464961750 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.478849224119377, 0.521150775880623, 0.608480313216128 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.811659626407323, 0.623319252814645, 0.206750464961750 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.376680747185356, 0.188340373592677, 0.206750464961750 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.042301551761247, 0.521150775880623, 0.608480313216128 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.478849224119377, 0.957698448238753, 0.608480313216128 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.216093436859209, 0.124761603940776, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249523207881552, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144303820611765 ] # c*unit_cell: lattice: - [ 4.627627819402615, 0.000000000000000, 0.000000000000000 ] # a - [ -2.313813909701308, 4.007643250862251, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.929823450000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844508347586045 ] mass: 39.098300 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.301571563486351 ] mass: 22.989769 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666004285918203 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.145541390537970 ] mass: 10.811000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.843961693442075 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.968760324495724 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.811659626407323, 0.188340373592677, 0.206750464961750 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.478849224119377, 0.521150775880623, 0.608480313216128 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.811659626407323, 0.623319252814645, 0.206750464961750 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.376680747185356, 0.188340373592677, 0.206750464961750 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.042301551761247, 0.521150775880623, 0.608480313216128 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.478849224119377, 0.957698448238753, 0.608480313216128 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 9.255255638805229, 0.000000000000000, 0.000000000000000 ] # a - [ -4.627627819402616, 8.015286501724502, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.859646900000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.422254173793022 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.422254173793022 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.422254173793022 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.422254173793022 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.922254173793023 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.922254173793023 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.922254173793023 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.922254173793023 ] mass: 39.098300 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.166666666666666, 0.333333333333333, 0.150785781743176 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.150785781743176 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.166666666666666, 0.833333333333333, 0.150785781743176 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.833333333333333, 0.150785781743176 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666666666666, 0.333333333333333, 0.650785781743175 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.650785781743175 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.166666666666666, 0.833333333333333, 0.650785781743175 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.666666666666667, 0.833333333333333, 0.650785781743175 ] mass: 22.989769 reduced_to: 9 - symbol: B # 17 coordinates: [ 0.166666666666666, 0.333333333333333, 0.333002142959102 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333002142959102 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.166666666666666, 0.833333333333333, 0.333002142959102 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.666666666666667, 0.833333333333333, 0.333002142959102 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.166666666666666, 0.333333333333333, 0.833002142959101 ] mass: 10.811000 reduced_to: 17 - symbol: B # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833002142959101 ] mass: 10.811000 reduced_to: 17 - symbol: B # 23 coordinates: [ 0.166666666666666, 0.833333333333333, 0.833002142959101 ] mass: 10.811000 reduced_to: 17 - symbol: B # 24 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833002142959101 ] mass: 10.811000 reduced_to: 17 - symbol: B # 25 coordinates: [ 0.333333333333333, 0.166666666666666, 0.072770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.833333333333333, 0.166666666666666, 0.072770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.333333333333333, 0.666666666666667, 0.072770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.833333333333333, 0.666666666666667, 0.072770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.333333333333333, 0.166666666666666, 0.572770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 30 coordinates: [ 0.833333333333333, 0.166666666666666, 0.572770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 31 coordinates: [ 0.333333333333333, 0.666666666666667, 0.572770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: B # 32 coordinates: [ 0.833333333333333, 0.666666666666667, 0.572770695268985 ] mass: 10.811000 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.166666666666666, 0.333333333333333, 0.421980846721037 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.421980846721037 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.166666666666666, 0.833333333333333, 0.421980846721037 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.421980846721037 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.166666666666666, 0.333333333333333, 0.921980846721038 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.666666666666667, 0.333333333333333, 0.921980846721038 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.166666666666666, 0.833333333333333, 0.921980846721038 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.666666666666667, 0.833333333333333, 0.921980846721038 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.333333333333333, 0.166666666666666, 0.484380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.833333333333333, 0.166666666666666, 0.484380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.333333333333333, 0.666666666666667, 0.484380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.833333333333333, 0.666666666666667, 0.484380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.333333333333333, 0.166666666666666, 0.984380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.833333333333333, 0.166666666666666, 0.984380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.333333333333333, 0.666666666666667, 0.984380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.833333333333333, 0.666666666666667, 0.984380162247862 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.405829813203662, 0.094170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.905829813203662, 0.094170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.405829813203662, 0.594170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.905829813203662, 0.594170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.405829813203662, 0.094170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.905829813203662, 0.094170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.405829813203662, 0.594170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.905829813203662, 0.594170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.239424612059689, 0.260575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.739424612059689, 0.260575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.239424612059689, 0.760575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.739424612059689, 0.760575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.239424612059689, 0.260575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.739424612059689, 0.260575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.239424612059689, 0.760575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.739424612059689, 0.760575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.405829813203662, 0.311659626407322, 0.103375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.905829813203662, 0.311659626407322, 0.103375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.405829813203662, 0.811659626407322, 0.103375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.905829813203662, 0.811659626407322, 0.103375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.405829813203662, 0.311659626407322, 0.603375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.905829813203662, 0.311659626407322, 0.603375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.405829813203662, 0.811659626407322, 0.603375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.905829813203662, 0.811659626407322, 0.603375232480875 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.188340373592678, 0.094170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.688340373592678, 0.094170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.188340373592678, 0.594170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.688340373592678, 0.594170186796338, 0.103375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.188340373592678, 0.094170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.688340373592678, 0.094170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.188340373592678, 0.594170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.688340373592678, 0.594170186796338, 0.603375232480875 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.021150775880624, 0.260575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.521150775880624, 0.260575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.021150775880624, 0.760575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.521150775880624, 0.760575387940311, 0.304240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.021150775880624, 0.260575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.521150775880624, 0.260575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.021150775880624, 0.760575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.521150775880624, 0.760575387940311, 0.804240156608064 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.239424612059689, 0.478849224119377, 0.304240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.739424612059689, 0.478849224119377, 0.304240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.239424612059689, 0.978849224119376, 0.304240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.739424612059689, 0.978849224119376, 0.304240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.239424612059689, 0.478849224119377, 0.804240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.739424612059689, 0.478849224119377, 0.804240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.239424612059689, 0.978849224119376, 0.804240156608064 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.739424612059689, 0.978849224119376, 0.804240156608064 ] mass: 1.007940 reduced_to: 89nac: born_effective_charge: - # 1 (K) - [ 1.177445419166666, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.177445419166667, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.928933290833333 ] - # 2 (Na) - [ 1.010488339166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.010488339166667, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.206573490833333 ] - # 3 (B) - [ 0.049376209166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.049376209166667, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.005523620833333 ] - # 4 (B) - [ 0.095585259166667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.095585259166667, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.085023740833333 ] - # 5 (H) - [ -0.173995590833333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.173995590833333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.578698689166667 ] - # 6 (H) - [ -0.161990940833333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.161990940833333, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.475099129166667 ] - # 7 (H) - [ -0.458799552886127, 0.161101132217958, -0.118936462427069 ] - [ 0.161101132217963, -0.272775988780540, 0.068667998598731 ] - [ -0.113956519280120, 0.065792827082289, -0.187552719166667 ] - # 8 (H) - [ -0.370300168820225, 0.122025937713301, 0.086031060880745 ] - [ 0.122025937713305, -0.229396752846441, -0.049670056158168 ] - [ 0.091435711343456, -0.052790432557689, -0.203199389166667 ] - # 9 (H) - [ -0.179764206727747, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.551811334938920, -0.137335997197462 ] - [ 0.000000000000000, -0.131585654164579, -0.187552719166667 ] - # 10 (H) - [ -0.458799552886126, -0.161101132217958, 0.118936462427069 ] - [ -0.161101132217963, -0.272775988780540, 0.068667998598731 ] - [ 0.113956519280120, 0.065792827082289, -0.187552719166667 ] - # 11 (H) - [ -0.370300168820225, -0.122025937713301, -0.086031060880745 ] - [ -0.122025937713305, -0.229396752846441, -0.049670056158168 ] - [ -0.091435711343456, -0.052790432557689, -0.203199389166667 ] - # 12 (H) - [ -0.158945044859550, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.440751876807117, 0.099340112316336 ] - [ -0.000000000000000, 0.105580865115377, -0.203199389166667 ] dielectric_constant: - [ 2.459914530000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.459914530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.369939240000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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