# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/78af28c5-9877-4441-bc5b-90872073081c/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 YBO3 / Cmcm (63) / materials id 29205](https://mdr.nims.go.jp/datasets/5bcf5c76-0089-4ce1-83b5-6f211e6d114f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.640572849999999, -3.252517830000000, 0.000000000000000 ] # a - 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symbol: O # 78 coordinates: [ 0.824490729221151, 0.579118569586137, 0.607465768801826 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.824490729221151, 0.079118569586137, 0.892534231198174 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.824490729221151, 0.579118569586137, 0.892534231198174 ] mass: 15.999400 reduced_to: 43 - symbol: O # 81 coordinates: [ 0.500000000000000, 0.092661762682436, 0.605658501600146 ] mass: 15.999400 reduced_to: 45 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.592661762682436, 0.605658501600146 ] mass: 15.999400 reduced_to: 45 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.092661762682436, 0.894341498399854 ] mass: 15.999400 reduced_to: 47 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.592661762682436, 0.894341498399854 ] mass: 15.999400 reduced_to: 47 - symbol: O # 85 coordinates: [ 0.500000000000000, 0.407338237317565, 0.105658501600146 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.907338237317564, 0.105658501600146 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.500000000000000, 0.407338237317565, 0.394341498399854 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.907338237317564, 0.394341498399854 ] mass: 15.999400 reduced_to: 51 - symbol: O # 89 coordinates: [ 0.824490729221151, 0.420881430413863, 0.107465768801826 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.824490729221151, 0.920881430413863, 0.107465768801826 ] mass: 15.999400 reduced_to: 53 - symbol: O # 91 coordinates: [ 0.824490729221151, 0.420881430413863, 0.392534231198174 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.824490729221151, 0.920881430413863, 0.392534231198174 ] mass: 15.999400 reduced_to: 55 - symbol: O # 93 coordinates: [ 0.675509270778849, 0.170881430413863, 0.107465768801826 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.675509270778849, 0.670881430413863, 0.107465768801826 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.675509270778849, 0.170881430413863, 0.392534231198174 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.675509270778849, 0.670881430413863, 0.392534231198174 ] mass: 15.999400 reduced_to: 59 - symbol: Y # 97 coordinates: [ 0.329708977872467, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 98 coordinates: [ 0.329708977872467, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 99 coordinates: [ 0.329708977872467, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 99 - symbol: Y # 100 coordinates: [ 0.329708977872467, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 99 - symbol: Y # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 102 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 103 - symbol: Y # 104 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 103 - symbol: Y # 105 coordinates: [ 0.170291022127533, 0.250000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 106 coordinates: [ 0.170291022127533, 0.750000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 107 coordinates: [ 0.170291022127533, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 107 - symbol: Y # 108 coordinates: [ 0.170291022127533, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 107 - symbol: Y # 109 coordinates: [ 0.829708977872467, 0.250000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 110 coordinates: [ 0.829708977872467, 0.750000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 111 coordinates: [ 0.829708977872467, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 99 - symbol: Y # 112 coordinates: [ 0.829708977872467, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 99 - symbol: Y # 113 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 114 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 115 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 103 - symbol: Y # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 103 - symbol: Y # 117 coordinates: [ 0.670291022127533, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 118 coordinates: [ 0.670291022127533, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 119 coordinates: [ 0.670291022127533, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 107 - symbol: Y # 120 coordinates: [ 0.670291022127533, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 107nac: born_effective_charge: - # 1 (B) - [ 2.176212599333333, 0.030736140000000, 0.000000000000000 ] - [ 0.019970270000000, 2.154642622000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.925298411999999 ] - # 2 (B) - [ 2.176212599333333, -0.030736140000000, 0.000000000000000 ] - [ -0.019970270000000, 2.154642622000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.925298411999999 ] - # 3 (B) - [ 2.159694349333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.210420062000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.971617262000001 ] - # 4 (B) - [ 2.159694349333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.210420062000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.971617262000001 ] - # 5 (B) - [ 2.176212599333333, 0.030736140000000, 0.000000000000000 ] - [ 0.019970270000000, 2.154642622000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.925298411999999 ] - # 6 (B) - [ 2.176212599333333, -0.030736140000000, 0.000000000000000 ] - [ -0.019970270000000, 2.154642622000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.925298411999999 ] - # 7 (O) - [ -1.572342060666667, -0.508154410000000, 0.000000000000000 ] - [ -0.511737980000000, -2.187892638000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.201263227999999 ] - # 8 (O) - [ -1.572342060666667, 0.508154410000000, 0.000000000000000 ] - [ 0.511737980000000, -2.187892638000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.201263227999999 ] - # 9 (O) - [ -2.509427410666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.314566258000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.263835508000000 ] - # 10 (O) - [ -2.509427410666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.314566258000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.263835508000000 ] - # 11 (O) - [ -1.572342060666667, -0.508154410000000, 0.000000000000000 ] - [ -0.511737980000000, -2.187892638000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.201263227999999 ] - # 12 (O) - [ -1.572342060666667, 0.508154410000000, 0.000000000000000 ] - [ 0.511737980000000, -2.187892638000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.201263227999999 ] - # 13 (O) - [ -2.203152290666666, 0.206462450000000, 0.487776330000000 ] - [ 0.256402520000000, -1.940095008000000, -0.285876360000000 ] - [ 0.542993350000000, -0.313739840000000, -2.190152038000000 ] - # 14 (O) - [ -2.203152290666666, 0.206462450000000, -0.487776330000000 ] - [ 0.256402520000000, -1.940095008000000, 0.285876360000000 ] - [ -0.542993350000000, 0.313739840000000, -2.190152038000000 ] - # 15 (O) - [ -2.203152290666666, -0.206462450000000, -0.487776330000000 ] - [ -0.256402520000000, -1.940095008000000, -0.285876360000000 ] - [ -0.542993350000000, -0.313739840000000, -2.190152038000000 ] - # 16 (O) - [ -2.203152290666666, -0.206462450000000, 0.487776330000000 ] - [ -0.256402520000000, -1.940095008000000, 0.285876360000000 ] - [ 0.542993350000000, 0.313739840000000, -2.190152038000000 ] - # 17 (O) - [ -1.783431960666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.361222267999999, 0.554492430000000 ] - [ 0.000000000000000, 0.634429370000000, -2.269428168000000 ] - # 18 (O) - [ -1.783431960666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.361222267999999, -0.554492430000000 ] - [ 0.000000000000000, -0.634429370000000, -2.269428168000000 ] - # 19 (O) - [ -1.783431960666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.361222267999999, -0.554492430000000 ] - [ 0.000000000000000, -0.634429370000000, -2.269428168000000 ] - # 20 (O) - [ -1.783431960666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.361222267999999, 0.554492430000000 ] - [ 0.000000000000000, 0.634429370000000, -2.269428168000000 ] - # 21 (O) - [ -2.203152290666666, 0.206462450000000, -0.487776330000000 ] - [ 0.256402520000000, -1.940095008000000, 0.285876360000000 ] - [ -0.542993350000000, 0.313739840000000, -2.190152038000000 ] - 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# 27 (Y) - [ 3.532096909333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.283959852000001, -0.267251390000000 ] - [ 0.000000000000000, -0.174089720000000, 3.739625402000001 ] - # 28 (Y) - [ 3.532096909333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.283959852000001, 0.267251390000000 ] - [ 0.000000000000000, 0.174089720000000, 3.739625402000001 ] - # 29 (Y) - [ 3.994684079333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.684755472000000, 0.088262100000000 ] - [ 0.000000000000000, 0.072339770000000, 3.701993482000000 ] - # 30 (Y) - [ 3.994684079333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.684755472000000, -0.088262100000000 ] - [ 0.000000000000000, -0.072339770000000, 3.701993482000000 ] dielectric_constant: - [ 3.553295130000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.559556980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.633126439999999 ] 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: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 2 pair_distance: 6.50503566 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 3 pair_distance: 4.36877151 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 4 pair_distance: 4.36877151 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 5 pair_distance: 2.72573882 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 6 pair_distance: 4.36199449 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 7 pair_distance: 4.81068078 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 8 pair_distance: 6.90560110 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 9 pair_distance: 5.30608267 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 10 pair_distance: 8.01851196 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 11 pair_distance: 5.77172656 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 12 pair_distance: 5.20954501 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 13 pair_distance: 6.51113925 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 14 pair_distance: 6.51113925 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 15 pair_distance: 2.72384656 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 16 pair_distance: 7.05229247 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 17 pair_distance: 4.37052158 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 18 pair_distance: 7.05830036 displacements: - [ 0.0078800073603507, 0.0000000000000000, 0.0061567429701766 ] - [ -0.0078800073603507, 0.0000000000000000, -0.0061567429701766 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - 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