# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/819d93a7-8556-4f38-a4f7-88dc69c1dd9d/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 Cs2UP2O9 / Pmmn (59) / materials id 561356](https://mdr.nims.go.jp/datasets/a2be16e8-d706-4e71-9c3a-12c3188832f8) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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: - [ 12.623894370000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 68 coordinates: [ 0.329501780000002, 0.402823599999999, 0.952907580000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.829501780000002, 0.097176400000001, 0.047092420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.829501780000002, 0.097176400000001, 0.547092420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.829501780000002, 0.902823599999999, 0.047092420000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.829501780000002, 0.902823599999999, 0.547092420000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.400632269999998, 0.833893400000002, 0.449463654999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.400632269999998, 0.833893400000002, 0.949463654999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.670498219999998, 0.402823599999999, 0.452907580000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.670498219999998, 0.402823599999999, 0.952907580000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.797836759999997, 0.762360059999997, 0.361783929999997 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.797836759999997, 0.762360059999997, 0.861783929999997 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.702163240000003, 0.262360059999997, 0.138216070000003 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.702163240000003, 0.262360059999997, 0.638216070000003 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.382557400000013, 0.500000000000000, 0.127956120000003 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.382557400000013, 0.500000000000000, 0.627956120000003 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.170498219999998, 0.902823599999999, 0.047092420000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.170498219999998, 0.902823599999999, 0.547092420000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.702163240000003, 0.737639940000003, 0.138216070000003 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.702163240000003, 0.737639940000003, 0.638216070000003 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.297836759999997, 0.262360059999997, 0.138216070000003 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.297836759999997, 0.262360059999997, 0.638216070000003 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.116183070000003, 0.124715275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.116183070000003, 0.624715274999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.670498219999998, 0.597176400000001, 0.452907580000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.670498219999998, 0.597176400000001, 0.952907580000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.599367730000002, 0.166106599999998, 0.449463654999998 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.599367730000002, 0.166106599999998, 0.949463654999998 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.883816929999997, 0.124715275000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.883816929999997, 0.624715274999999 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.202163240000003, 0.237639940000003, 0.361783929999997 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.202163240000003, 0.237639940000003, 0.861783929999997 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.599367730000002, 0.833893400000002, 0.449463654999998 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.599367730000002, 0.833893400000002, 0.949463654999998 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.099367730000002, 0.666106599999998, 0.050536345000003 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.099367730000002, 0.666106599999998, 0.550536345000002 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.500000000000000, 0.500000000000000, 0.456034585000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.956034585000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.046880784999997 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.500000000000000, 0.546880784999997 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.900632269999998, 0.666106599999998, 0.050536345000003 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.900632269999998, 0.666106599999998, 0.550536345000002 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.383816929999997, 0.375284725000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.000000000000000, 0.383816929999997, 0.875284725000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.297836759999997, 0.737639940000003, 0.138216070000003 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.297836759999997, 0.737639940000003, 0.638216070000003 ] mass: 15.999400 reduced_to: 111nac: born_effective_charge: - # 1 (Cs) - [ 1.387836360000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.306514859285715, -0.001734000000000 ] - [ 0.000000000000000, -0.008281430000000, 1.553763110000000 ] - # 2 (Cs) - [ 1.359235980000000, 0.000000000000000, -0.112748520000000 ] - [ -0.000000000000000, 1.265934999285715, 0.000000000000000 ] - [ -0.272100550000000, 0.000000000000000, 1.525342350000000 ] - # 3 (Cs) - [ 1.387836360000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.306514859285715, -0.001734000000000 ] - [ 0.000000000000000, -0.008281430000000, 1.553763110000000 ] - # 4 (Cs) - [ 1.387836360000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.306514859285715, 0.001734000000000 ] - [ 0.000000000000000, 0.008281430000000, 1.553763110000000 ] - # 5 (Cs) - [ 1.359235980000000, 0.000000000000000, -0.112748520000000 ] - [ -0.000000000000000, 1.265934999285715, 0.000000000000000 ] - [ -0.272100550000000, 0.000000000000000, 1.525342350000000 ] - # 6 (Cs) - [ 1.359235980000000, 0.000000000000000, 0.112748520000000 ] - [ -0.000000000000000, 1.265934999285715, 0.000000000000000 ] - [ 0.272100550000000, 0.000000000000000, 1.525342350000000 ] - # 7 (Cs) - [ 1.387836360000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.306514859285715, 0.001734000000000 ] - [ 0.000000000000000, 0.008281430000000, 1.553763110000000 ] - # 8 (Cs) - [ 1.359235980000000, 0.000000000000000, 0.112748520000000 ] - [ -0.000000000000000, 1.265934999285715, 0.000000000000000 ] - [ 0.272100550000000, 0.000000000000000, 1.525342350000000 ] - # 9 (U) - [ 5.257619689999999, 0.119022160000000, 0.043454470000000 ] - [ -0.224404610000000, 5.084470769285715, -0.065243460000000 ] - [ -0.391522570000000, 0.094885050000000, 4.450795510000000 ] - # 10 (U) - [ 5.257619689999999, 0.119022160000000, -0.043454470000000 ] - [ -0.224404610000000, 5.084470769285715, 0.065243460000000 ] - [ 0.391522570000000, -0.094885050000000, 4.450795510000000 ] - # 11 (U) - [ 5.257619689999999, -0.119022160000000, -0.043454470000000 ] - [ 0.224404610000000, 5.084470769285715, -0.065243460000000 ] - [ 0.391522570000000, 0.094885050000000, 4.450795510000000 ] - # 12 (U) - [ 5.257619689999999, -0.119022160000000, 0.043454470000000 ] - [ 0.224404610000000, 5.084470769285715, 0.065243460000000 ] - [ -0.391522570000000, -0.094885050000000, 4.450795510000000 ] - # 13 (P) - [ 4.564642880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.146284269285714, 0.230929370000000 ] - [ 0.000000000000000, 0.122252460000000, 2.652856220000000 ] - # 14 (P) - [ 4.564642880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.146284269285714, 0.230929370000000 ] - [ 0.000000000000000, 0.122252460000000, 2.652856220000000 ] - # 15 (P) - [ 4.140603060000000, 0.000000000000000, -0.083068900000000 ] - [ -0.000000000000000, 4.577332539285714, 0.000000000000000 ] - [ -0.040069830000000, 0.000000000000000, 2.698111850000000 ] - # 16 (P) - [ 4.140603060000000, 0.000000000000000, 0.083068900000000 ] - [ -0.000000000000000, 4.577332539285714, 0.000000000000000 ] - [ 0.040069830000000, 0.000000000000000, 2.698111850000000 ] - # 17 (P) - [ 4.140603060000000, 0.000000000000000, -0.083068900000000 ] - [ -0.000000000000000, 4.577332539285714, 0.000000000000000 ] - [ -0.040069830000000, 0.000000000000000, 2.698111850000000 ] - # 18 (P) - [ 4.140603060000000, 0.000000000000000, 0.083068900000000 ] - [ -0.000000000000000, 4.577332539285714, 0.000000000000000 ] - [ 0.040069830000000, 0.000000000000000, 2.698111850000000 ] - # 19 (P) - [ 4.564642880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.146284269285714, -0.230929370000000 ] - [ 0.000000000000000, -0.122252460000000, 2.652856220000000 ] - # 20 (P) - [ 4.564642880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.146284269285714, -0.230929370000000 ] - [ 0.000000000000000, -0.122252460000000, 2.652856220000000 ] - # 21 (O) - [ -1.361321550000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.265915740714286, -0.074751090000000 ] - [ 0.000000000000000, -0.092451910000000, -1.644955530000000 ] - # 22 (O) - [ -0.965530170000000, 0.065349000000000, -0.699583310000000 ] - [ 0.088945310000000, -0.714498340714286, 0.187177920000000 ] - [ -0.566938970000000, 0.152270740000000, -2.139433750000000 ] - # 23 (O) - [ -3.746817450000001, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.120046310714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.164645840000000 ] - # 24 (O) - [ -1.301075910000000, 0.000000000000000, -0.001806600000000 ] - [ -0.000000000000000, -1.306906150714285, 0.000000000000000 ] - [ -0.031868730000000, 0.000000000000000, -1.675732060000000 ] - # 25 (O) - [ -3.270416810000000, 1.117032610000000, -0.147141050000000 ] - [ 1.027710790000000, -1.623275890714286, 0.163396210000000 ] - [ -0.073409340000000, 0.077210170000000, -1.039672920000000 ] - # 26 (O) - [ -1.301075910000000, 0.000000000000000, 0.001806600000000 ] - [ -0.000000000000000, -1.306906150714285, 0.000000000000000 ] - [ 0.031868730000000, 0.000000000000000, -1.675732060000000 ] - # 27 (O) - [ -1.107233850000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.754581690714287, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096963700000000 ] - # 28 (O) - [ -1.301075910000000, 0.000000000000000, -0.001806600000000 ] - [ -0.000000000000000, -1.306906150714285, 0.000000000000000 ] - [ -0.031868730000000, 0.000000000000000, -1.675732060000000 ] - # 29 (O) - [ -3.270416810000000, -1.117032610000000, 0.147141050000000 ] - [ -1.027710790000000, -1.623275890714286, 0.163396210000000 ] - [ 0.073409340000000, 0.077210170000000, -1.039672920000000 ] - # 30 (O) - [ -3.270416810000000, 1.117032610000000, -0.147141050000000 ] - [ 1.027710790000000, -1.623275890714286, 0.163396210000000 ] - [ -0.073409340000000, 0.077210170000000, -1.039672920000000 ] - # 31 (O) - [ -1.574310450000000, -0.958162510000000, -0.109061120000000 ] - [ -1.130208820000000, -3.347426540714286, -0.196608120000000 ] - [ -0.027010010000000, -0.110275470000000, -1.035581670000000 ] - # 32 (O) - [ -0.965530170000000, 0.065349000000000, 0.699583310000000 ] - [ 0.088945310000000, -0.714498340714286, -0.187177920000000 ] - [ 0.566938970000000, -0.152270740000000, -2.139433750000000 ] - # 33 (O) - [ -1.574310450000000, 0.958162510000000, -0.109061120000000 ] - [ 1.130208820000000, -3.347426540714286, 0.196608120000000 ] - [ -0.027010010000000, 0.110275470000000, -1.035581670000000 ] - # 34 (O) - [ -1.574310450000000, -0.958162510000000, -0.109061120000000 ] - [ -1.130208820000000, -3.347426540714286, -0.196608120000000 ] - [ -0.027010010000000, -0.110275470000000, -1.035581670000000 ] - # 35 (O) - [ -1.574310450000000, 0.958162510000000, 0.109061120000000 ] - [ 1.130208820000000, -3.347426540714286, -0.196608120000000 ] - [ 0.027010010000000, -0.110275470000000, -1.035581670000000 ] - # 36 (O) - [ -1.574310450000000, -0.958162510000000, 0.109061120000000 ] - [ -1.130208820000000, -3.347426540714286, 0.196608120000000 ] - [ 0.027010010000000, 0.110275470000000, -1.035581670000000 ] - # 37 (O) - [ -3.270416810000000, -1.117032610000000, -0.147141050000000 ] - [ -1.027710790000000, -1.623275890714286, -0.163396210000000 ] - [ -0.073409340000000, -0.077210170000000, -1.039672920000000 ] - # 38 (O) - [ -1.574310450000000, 0.958162510000000, 0.109061120000000 ] - [ 1.130208820000000, -3.347426540714286, -0.196608120000000 ] - [ 0.027010010000000, -0.110275470000000, -1.035581670000000 ] - # 39 (O) - [ -0.965530170000000, -0.065349000000000, 0.699583310000000 ] - [ -0.088945310000000, -0.714498340714286, 0.187177920000000 ] - [ 0.566938970000000, 0.152270740000000, -2.139433750000000 ] - # 40 (O) - [ -0.965530170000000, 0.065349000000000, 0.699583310000000 ] - [ 0.088945310000000, -0.714498340714286, -0.187177920000000 ] - [ 0.566938970000000, -0.152270740000000, -2.139433750000000 ] - # 41 (O) - [ -1.301075910000000, 0.000000000000000, 0.001806600000000 ] - [ -0.000000000000000, -1.306906150714285, 0.000000000000000 ] - [ 0.031868730000000, 0.000000000000000, -1.675732060000000 ] - # 42 (O) - [ -1.574310450000000, 0.958162510000000, -0.109061120000000 ] - [ 1.130208820000000, -3.347426540714286, 0.196608120000000 ] - [ -0.027010010000000, 0.110275470000000, -1.035581670000000 ] - # 43 (O) - [ -0.965530170000000, -0.065349000000000, 0.699583310000000 ] - [ -0.088945310000000, -0.714498340714286, 0.187177920000000 ] - [ 0.566938970000000, 0.152270740000000, -2.139433750000000 ] - # 44 (O) - [ -0.965530170000000, -0.065349000000000, -0.699583310000000 ] - [ -0.088945310000000, -0.714498340714286, -0.187177920000000 ] - [ -0.566938970000000, -0.152270740000000, -2.139433750000000 ] - # 45 (O) - [ -1.361321550000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.265915740714286, 0.074751090000000 ] - [ 0.000000000000000, 0.092451910000000, -1.644955530000000 ] - # 46 (O) - [ -1.574310450000000, -0.958162510000000, 0.109061120000000 ] - [ -1.130208820000000, -3.347426540714286, 0.196608120000000 ] - [ 0.027010010000000, 0.110275470000000, -1.035581670000000 ] - # 47 (O) - [ -3.270416810000000, -1.117032610000000, 0.147141050000000 ] - [ -1.027710790000000, -1.623275890714286, 0.163396210000000 ] - [ 0.073409340000000, 0.077210170000000, -1.039672920000000 ] - # 48 (O) - [ -1.361321550000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.265915740714286, -0.074751090000000 ] - [ 0.000000000000000, -0.092451910000000, -1.644955530000000 ] - # 49 (O) - [ -0.965530170000000, -0.065349000000000, -0.699583310000000 ] - [ -0.088945310000000, -0.714498340714286, -0.187177920000000 ] - [ -0.566938970000000, -0.152270740000000, -2.139433750000000 ] - # 50 (O) - [ -3.270416810000000, 1.117032610000000, 0.147141050000000 ] - [ 1.027710790000000, -1.623275890714286, -0.163396210000000 ] - [ 0.073409340000000, -0.077210170000000, -1.039672920000000 ] - # 51 (O) - [ -3.270416810000000, -1.117032610000000, -0.147141050000000 ] - [ -1.027710790000000, -1.623275890714286, -0.163396210000000 ] - [ -0.073409340000000, -0.077210170000000, -1.039672920000000 ] - # 52 (O) - [ -3.746817450000001, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.120046310714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.164645840000000 ] - # 53 (O) - [ -1.107233850000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.754581690714287, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096963700000000 ] - # 54 (O) - [ -3.270416810000000, 1.117032610000000, 0.147141050000000 ] - [ 1.027710790000000, -1.623275890714286, -0.163396210000000 ] - [ 0.073409340000000, -0.077210170000000, -1.039672920000000 ] - # 55 (O) - [ -1.361321550000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.265915740714286, 0.074751090000000 ] - [ 0.000000000000000, 0.092451910000000, -1.644955530000000 ] - # 56 (O) - [ -0.965530170000000, 0.065349000000000, -0.699583310000000 ] - [ 0.088945310000000, -0.714498340714286, 0.187177920000000 ] - [ -0.566938970000000, 0.152270740000000, -2.139433750000000 ] dielectric_constant: - [ 3.048186860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016680800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.742490090000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0166204361128670, 0.0171901721363733, -0.0181179216617128 ] - [ -0.0013457506686290, -0.0138738910487610, 0.0265650917992955 ] - [ -0.0015419474864401, 0.0013153778973899, 0.0299314580155414 ] - [ 0.0233580790914848, -0.0091547491100011, 0.0164496416340561 ] - [ 0.0016194741931749, -0.0199319765361441, -0.0223627729653601 ] - [ -0.0087633862702352, -0.0202901104343291, 0.0202858196689555 ] - [ 0.0001963073052294, 0.0292107606065064, 0.0068332223900067 ] - [ -0.0023725137190323, -0.0031488139853479, -0.0297398074832148 ] - [ -0.0075921831063432, -0.0134493981691178, 0.0257191066051737 ] - [ -0.0296125850594675, -0.0041258126783469, -0.0024642394037499 ] - 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