# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c79b2bdc-abc0-4dfc-a90f-e60103f6f1ba/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 Ca(BO2)2 / Pccn (56) / materials id 8056](https://mdr.nims.go.jp/datasets/ce5cf7d9-009f-4788-a89c-092892d41fd6) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.334403630000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 58 coordinates: [ 0.606762230000001, 0.813326110000002, 0.934754969999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.893237769999999, 0.686673889999998, 0.434754969999999 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.893237769999999, 0.686673889999998, 0.934754969999999 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.106762230000001, 0.186673889999998, 0.315245030000001 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.106762230000001, 0.186673889999998, 0.815245030000001 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.393237769999999, 0.313326110000002, 0.315245030000001 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.393237769999999, 0.313326110000002, 0.815245030000001 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.741973919999996, 0.989436060000017, 0.311019515000004 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.741973919999996, 0.989436060000017, 0.811019515000003 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.758026080000004, 0.510563939999983, 0.311019515000004 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.758026080000004, 0.510563939999983, 0.811019515000003 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.241973919999996, 0.010563939999983, 0.438980484999996 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.241973919999996, 0.010563939999983, 0.938980484999997 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.258026080000004, 0.489436060000017, 0.438980484999996 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.258026080000004, 0.489436060000017, 0.938980484999997 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.258026080000004, 0.010563939999983, 0.188980484999997 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.258026080000004, 0.010563939999983, 0.688980484999997 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.241973919999996, 0.489436060000017, 0.188980484999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.241973919999996, 0.489436060000017, 0.688980484999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.758026080000004, 0.989436060000017, 0.061019515000004 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.758026080000004, 0.989436060000017, 0.561019515000003 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.741973919999996, 0.510563939999983, 0.061019515000004 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.741973919999996, 0.510563939999983, 0.561019515000003 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.599660300000001, 0.108638940000001, 0.443166054999997 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.599660300000001, 0.108638940000001, 0.943166054999997 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.900339699999999, 0.391361059999999, 0.443166054999997 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.900339699999999, 0.391361059999999, 0.943166054999997 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.099660300000001, 0.891361059999999, 0.306833945000003 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.099660300000001, 0.891361059999999, 0.806833945000003 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.400339699999999, 0.608638940000001, 0.306833945000003 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.400339699999999, 0.608638940000001, 0.806833945000003 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.400339699999999, 0.891361059999999, 0.056833945000004 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.400339699999999, 0.891361059999999, 0.556833945000003 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.099660300000001, 0.608638940000001, 0.056833945000004 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.099660300000001, 0.608638940000001, 0.556833945000003 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.900339699999999, 0.108638940000001, 0.193166054999997 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.900339699999999, 0.108638940000001, 0.693166054999997 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.599660300000001, 0.391361059999999, 0.193166054999997 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.599660300000001, 0.391361059999999, 0.693166054999997 ] mass: 15.999400 reduced_to: 95 - symbol: Ca # 97 coordinates: [ 0.384141900000000, 0.355909259999999, 0.060782775000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.384141900000000, 0.355909259999999, 0.560782775000001 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.115858100000000, 0.144090740000001, 0.060782775000000 ] mass: 40.078000 reduced_to: 99 - symbol: Ca # 100 coordinates: [ 0.115858100000000, 0.144090740000001, 0.560782775000001 ] mass: 40.078000 reduced_to: 99 - symbol: Ca # 101 coordinates: [ 0.884141900000000, 0.644090740000001, 0.189217224999999 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 102 coordinates: [ 0.884141900000000, 0.644090740000001, 0.689217224999999 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 103 coordinates: [ 0.615858100000000, 0.855909259999999, 0.189217224999999 ] mass: 40.078000 reduced_to: 103 - symbol: Ca # 104 coordinates: [ 0.615858100000000, 0.855909259999999, 0.689217224999999 ] mass: 40.078000 reduced_to: 103 - symbol: Ca # 105 coordinates: [ 0.615858100000000, 0.644090740000001, 0.439217224999999 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.615858100000000, 0.644090740000001, 0.939217224999999 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.884141900000000, 0.855909259999999, 0.439217224999999 ] mass: 40.078000 reduced_to: 107 - symbol: Ca # 108 coordinates: [ 0.884141900000000, 0.855909259999999, 0.939217224999999 ] mass: 40.078000 reduced_to: 107 - symbol: Ca # 109 coordinates: [ 0.115858100000000, 0.355909259999999, 0.310782775000001 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.115858100000000, 0.355909259999999, 0.810782775000001 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.384141900000000, 0.144090740000001, 0.310782775000001 ] mass: 40.078000 reduced_to: 111 - symbol: Ca # 112 coordinates: [ 0.384141900000000, 0.144090740000001, 0.810782775000001 ] mass: 40.078000 reduced_to: 111nac: born_effective_charge: - # 1 (B) - [ 2.644131139999999, -0.029225270000000, -0.156989740000000 ] - [ 0.026362050000000, 1.991078550000000, -0.005843060000000 ] - [ -0.429723680000000, -0.003195090000000, 2.672996080000000 ] - # 2 (B) - [ 2.644131139999999, -0.029225270000000, 0.156989740000000 ] - [ 0.026362050000000, 1.991078550000000, 0.005843060000000 ] - [ 0.429723680000000, 0.003195090000000, 2.672996080000000 ] - # 3 (B) - [ 2.644131139999999, 0.029225270000000, 0.156989740000000 ] - [ -0.026362050000000, 1.991078550000000, -0.005843060000000 ] - [ 0.429723680000000, -0.003195090000000, 2.672996080000000 ] - # 4 (B) - [ 2.644131139999999, 0.029225270000000, -0.156989740000000 ] - [ -0.026362050000000, 1.991078550000000, 0.005843060000000 ] - [ -0.429723680000000, 0.003195090000000, 2.672996080000000 ] - # 5 (B) - [ 2.644131139999999, -0.029225270000000, -0.156989740000000 ] - [ 0.026362050000000, 1.991078550000000, -0.005843060000000 ] - [ -0.429723680000000, -0.003195090000000, 2.672996080000000 ] - # 6 (B) - [ 2.644131139999999, -0.029225270000000, 0.156989740000000 ] - [ 0.026362050000000, 1.991078550000000, 0.005843060000000 ] - [ 0.429723680000000, 0.003195090000000, 2.672996080000000 ] - # 7 (B) - [ 2.644131139999999, 0.029225270000000, 0.156989740000000 ] - [ -0.026362050000000, 1.991078550000000, -0.005843060000000 ] - [ 0.429723680000000, -0.003195090000000, 2.672996080000000 ] - # 8 (B) - [ 2.644131139999999, 0.029225270000000, -0.156989740000000 ] - [ -0.026362050000000, 1.991078550000000, 0.005843060000000 ] - [ -0.429723680000000, 0.003195090000000, 2.672996080000000 ] - # 9 (B) - [ 2.242608780000000, -0.961474900000000, 0.030464810000000 ] - [ -1.003736280000000, 1.289686140000000, 0.031724230000000 ] - [ 0.022757930000000, 0.065204490000000, 2.484666069999999 ] - # 10 (B) - [ 2.242608780000000, -0.961474900000000, -0.030464810000000 ] - [ -1.003736280000000, 1.289686140000000, -0.031724230000000 ] - [ -0.022757930000000, -0.065204490000000, 2.484666069999999 ] - # 11 (B) - [ 2.242608780000000, 0.961474900000000, -0.030464810000000 ] - [ 1.003736280000000, 1.289686140000000, 0.031724230000000 ] - [ -0.022757930000000, 0.065204490000000, 2.484666069999999 ] - # 12 (B) - [ 2.242608780000000, 0.961474900000000, 0.030464810000000 ] - [ 1.003736280000000, 1.289686140000000, -0.031724230000000 ] - [ 0.022757930000000, -0.065204490000000, 2.484666069999999 ] - # 13 (B) - [ 2.242608780000000, -0.961474900000000, 0.030464810000000 ] - [ -1.003736280000000, 1.289686140000000, 0.031724230000000 ] - [ 0.022757930000000, 0.065204490000000, 2.484666069999999 ] - # 14 (B) - [ 2.242608780000000, -0.961474900000000, -0.030464810000000 ] - [ -1.003736280000000, 1.289686140000000, -0.031724230000000 ] - [ -0.022757930000000, -0.065204490000000, 2.484666069999999 ] - # 15 (B) - [ 2.242608780000000, 0.961474900000000, -0.030464810000000 ] - [ 1.003736280000000, 1.289686140000000, 0.031724230000000 ] - [ -0.022757930000000, 0.065204490000000, 2.484666069999999 ] - # 16 (B) - [ 2.242608780000000, 0.961474900000000, 0.030464810000000 ] - [ 1.003736280000000, 1.289686140000000, -0.031724230000000 ] - [ 0.022757930000000, -0.065204490000000, 2.484666069999999 ] - # 17 (O) - [ -1.994026200000000, -0.760113970000000, 0.331377260000000 ] - [ -0.645470130000000, -1.152009870000000, 0.209183170000000 ] - [ 0.375459550000000, 0.250541740000000, -1.798686640000000 ] - # 18 (O) - [ -1.994026200000000, -0.760113970000000, -0.331377260000000 ] - [ -0.645470130000000, -1.152009870000000, -0.209183170000000 ] - [ -0.375459550000000, -0.250541740000000, -1.798686640000000 ] - # 19 (O) - [ -1.994026200000000, 0.760113970000000, -0.331377260000000 ] - [ 0.645470130000000, -1.152009870000000, 0.209183170000000 ] - [ -0.375459550000000, 0.250541740000000, -1.798686640000000 ] - # 20 (O) - [ -1.994026200000000, 0.760113970000000, 0.331377260000000 ] - [ 0.645470130000000, -1.152009870000000, -0.209183170000000 ] - [ 0.375459550000000, -0.250541740000000, -1.798686640000000 ] - # 21 (O) - [ -1.994026200000000, -0.760113970000000, 0.331377260000000 ] - [ -0.645470130000000, -1.152009870000000, 0.209183170000000 ] - [ 0.375459550000000, 0.250541740000000, -1.798686640000000 ] - # 22 (O) - [ -1.994026200000000, -0.760113970000000, -0.331377260000000 ] - [ -0.645470130000000, -1.152009870000000, -0.209183170000000 ] - [ -0.375459550000000, -0.250541740000000, -1.798686640000000 ] - # 23 (O) - [ -1.994026200000000, 0.760113970000000, -0.331377260000000 ] - [ 0.645470130000000, -1.152009870000000, 0.209183170000000 ] - [ -0.375459550000000, 0.250541740000000, -1.798686640000000 ] - # 24 (O) - [ -1.994026200000000, 0.760113970000000, 0.331377260000000 ] - [ 0.645470130000000, -1.152009870000000, -0.209183170000000 ] - [ 0.375459550000000, -0.250541740000000, -1.798686640000000 ] - # 25 (O) - [ -2.146602790000000, 0.496359470000000, 0.001304470000000 ] - [ 0.502402470000000, -1.775613600000000, 0.007955490000000 ] - [ 0.011087180000000, 0.004723510000000, -1.577069780000000 ] - # 26 (O) - [ -2.146602790000000, 0.496359470000000, -0.001304470000000 ] - [ 0.502402470000000, -1.775613600000000, -0.007955490000000 ] - [ -0.011087180000000, -0.004723510000000, -1.577069780000000 ] - # 27 (O) - [ -2.146602790000000, -0.496359470000000, -0.001304470000000 ] - [ -0.502402470000000, -1.775613600000000, 0.007955490000000 ] - [ -0.011087180000000, 0.004723510000000, -1.577069780000000 ] - # 28 (O) - [ -2.146602790000000, -0.496359470000000, 0.001304470000000 ] - [ -0.502402470000000, -1.775613600000000, -0.007955490000000 ] - [ 0.011087180000000, -0.004723510000000, -1.577069780000000 ] - # 29 (O) - [ -2.146602790000000, 0.496359470000000, 0.001304470000000 ] - [ 0.502402470000000, -1.775613600000000, 0.007955490000000 ] - [ 0.011087180000000, 0.004723510000000, -1.577069780000000 ] - # 30 (O) - [ -2.146602790000000, 0.496359470000000, -0.001304470000000 ] - [ 0.502402470000000, -1.775613600000000, -0.007955490000000 ] - [ -0.011087180000000, -0.004723510000000, -1.577069780000000 ] - # 31 (O) - [ -2.146602790000000, -0.496359470000000, -0.001304470000000 ] - [ -0.502402470000000, -1.775613600000000, 0.007955490000000 ] - [ -0.011087180000000, 0.004723510000000, -1.577069780000000 ] - # 32 (O) - [ -2.146602790000000, -0.496359470000000, 0.001304470000000 ] - [ -0.502402470000000, -1.775613600000000, -0.007955490000000 ] - [ 0.011087180000000, -0.004723510000000, -1.577069780000000 ] - # 33 (O) - [ -1.219130680000000, -0.096495470000000, -0.067615490000000 ] - [ -0.094894910000000, -1.616716840000000, -0.019849170000000 ] - [ -0.062649050000000, -0.015230080000000, -2.395250490000000 ] - # 34 (O) - [ -1.219130680000000, -0.096495470000000, 0.067615490000000 ] - [ -0.094894910000000, -1.616716840000000, 0.019849170000000 ] - [ 0.062649050000000, 0.015230080000000, -2.395250490000000 ] - # 35 (O) - [ -1.219130680000000, 0.096495470000000, 0.067615490000000 ] - [ 0.094894910000000, -1.616716840000000, -0.019849170000000 ] - [ 0.062649050000000, -0.015230080000000, -2.395250490000000 ] - # 36 (O) - [ -1.219130680000000, 0.096495470000000, -0.067615490000000 ] - [ 0.094894910000000, -1.616716840000000, 0.019849170000000 ] - [ -0.062649050000000, 0.015230080000000, -2.395250490000000 ] - # 37 (O) - [ -1.219130680000000, -0.096495470000000, -0.067615490000000 ] - [ -0.094894910000000, -1.616716840000000, -0.019849170000000 ] - [ -0.062649050000000, -0.015230080000000, -2.395250490000000 ] - # 38 (O) - [ -1.219130680000000, -0.096495470000000, 0.067615490000000 ] - [ -0.094894910000000, -1.616716840000000, 0.019849170000000 ] - [ 0.062649050000000, 0.015230080000000, -2.395250490000000 ] - # 39 (O) - [ -1.219130680000000, 0.096495470000000, 0.067615490000000 ] - [ 0.094894910000000, -1.616716840000000, -0.019849170000000 ] - [ 0.062649050000000, -0.015230080000000, -2.395250490000000 ] - # 40 (O) - [ -1.219130680000000, 0.096495470000000, -0.067615490000000 ] - [ 0.094894910000000, -1.616716840000000, 0.019849170000000 ] - [ -0.062649050000000, 0.015230080000000, -2.395250490000000 ] - # 41 (O) - [ -1.968056000000000, 0.746712720000000, 0.279748260000000 ] - [ 0.640238690000000, -1.131485050000000, -0.231608880000000 ] - [ 0.330328730000000, -0.288269190000000, -1.842735610000001 ] - # 42 (O) - [ -1.968056000000000, 0.746712720000000, -0.279748260000000 ] - [ 0.640238690000000, -1.131485050000000, 0.231608880000000 ] - [ -0.330328730000000, 0.288269190000000, -1.842735610000001 ] - # 43 (O) - [ -1.968056000000000, -0.746712720000000, -0.279748260000000 ] - [ -0.640238690000000, -1.131485050000000, -0.231608880000000 ] - [ -0.330328730000000, -0.288269190000000, -1.842735610000001 ] - # 44 (O) - [ -1.968056000000000, -0.746712720000000, 0.279748260000000 ] - [ -0.640238690000000, -1.131485050000000, 0.231608880000000 ] - [ 0.330328730000000, 0.288269190000000, -1.842735610000001 ] - # 45 (O) - [ -1.968056000000000, 0.746712720000000, 0.279748260000000 ] - [ 0.640238690000000, -1.131485050000000, -0.231608880000000 ] - [ 0.330328730000000, -0.288269190000000, -1.842735610000001 ] - # 46 (O) - [ -1.968056000000000, 0.746712720000000, -0.279748260000000 ] - [ 0.640238690000000, -1.131485050000000, 0.231608880000000 ] - [ -0.330328730000000, 0.288269190000000, -1.842735610000001 ] - # 47 (O) - [ -1.968056000000000, -0.746712720000000, -0.279748260000000 ] - [ -0.640238690000000, -1.131485050000000, -0.231608880000000 ] - [ -0.330328730000000, -0.288269190000000, -1.842735610000001 ] - # 48 (O) - [ -1.968056000000000, -0.746712720000000, 0.279748260000000 ] - [ -0.640238690000000, -1.131485050000000, 0.231608880000000 ] - [ 0.330328730000000, 0.288269190000000, -1.842735610000001 ] - # 49 (Ca) - [ 2.441075750000000, -0.031606720000000, 0.016822510000000 ] - [ -0.041831360000000, 2.395060670000000, -0.011385100000000 ] - [ 0.006459240000000, 0.003135370000000, 2.456080370000000 ] - # 50 (Ca) - [ 2.441075750000000, -0.031606720000000, -0.016822510000000 ] - [ -0.041831360000000, 2.395060670000000, 0.011385100000000 ] - [ -0.006459240000000, -0.003135370000000, 2.456080370000000 ] - # 51 (Ca) - [ 2.441075750000000, 0.031606720000000, -0.016822510000000 ] - [ 0.041831360000000, 2.395060670000000, -0.011385100000000 ] - [ -0.006459240000000, 0.003135370000000, 2.456080370000000 ] - # 52 (Ca) - [ 2.441075750000000, 0.031606720000000, 0.016822510000000 ] - [ 0.041831360000000, 2.395060670000000, 0.011385100000000 ] - [ 0.006459240000000, -0.003135370000000, 2.456080370000000 ] - # 53 (Ca) - [ 2.441075750000000, -0.031606720000000, 0.016822510000000 ] - [ -0.041831360000000, 2.395060670000000, -0.011385100000000 ] - [ 0.006459240000000, 0.003135370000000, 2.456080370000000 ] - # 54 (Ca) - [ 2.441075750000000, -0.031606720000000, -0.016822510000000 ] - [ -0.041831360000000, 2.395060670000000, 0.011385100000000 ] - [ -0.006459240000000, -0.003135370000000, 2.456080370000000 ] - # 55 (Ca) - [ 2.441075750000000, 0.031606720000000, -0.016822510000000 ] - [ 0.041831360000000, 2.395060670000000, -0.011385100000000 ] - 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