# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1453ab0d-0b0b-4152-aae1-d4387faf8f3b/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 Tm2P4O13 / C2/c (15) / materials id 772744](https://mdr.nims.go.jp/datasets/ef0d91ce-c7dd-456e-bea5-b6bfae07c51b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.873968540083100, -3.335560595000000, 0.000000000000000 ] # a - 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symbol: O # 55 coordinates: [ 0.764898269999997, 0.685979120000007, 0.095958179999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 56 coordinates: [ 0.752342170000001, 0.325312930000002, 0.096190809999997 ] mass: 15.999400 reduced_to: 30 - symbol: O # 57 coordinates: [ 0.806958879999996, 0.505420459999997, 0.282301990000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.886709130000004, 0.986087849999997, 0.601225329999999 ] mass: 15.999400 reduced_to: 32 - symbol: O # 59 coordinates: [ 0.899642070000001, 0.981627860000003, 0.845382210000004 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.693041120000004, 0.005420459999997, 0.217698010000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 61 coordinates: [ 0.747657829999999, 0.825312930000002, 0.403809190000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 62 coordinates: [ 0.735101730000003, 0.185979120000007, 0.404041820000004 ] mass: 15.999400 reduced_to: 36 - symbol: O # 63 coordinates: [ 0.764898269999997, 0.314020879999993, 0.595958179999996 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.752342170000001, 0.674687069999998, 0.596190809999997 ] mass: 15.999400 reduced_to: 38 - symbol: O # 65 coordinates: [ 0.806958879999996, 0.494579540000003, 0.782301990000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 66 coordinates: [ 0.600357929999999, 0.518372139999997, 0.154617789999996 ] mass: 15.999400 reduced_to: 40 - symbol: O # 67 coordinates: [ 0.613290869999996, 0.513912150000003, 0.398774670000001 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.693041120000004, 0.994579540000003, 0.717698010000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 69 coordinates: [ 0.747657829999999, 0.174687069999998, 0.903809190000003 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.735101730000003, 0.814020879999993, 0.904041820000004 ] mass: 15.999400 reduced_to: 44 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.758307460000003, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.600357929999999, 0.481627860000003, 0.654617789999996 ] mass: 15.999400 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.508587070000001, 0.830670070000002, 0.445014540000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 74 coordinates: [ 0.613290869999996, 0.486087849999997, 0.898774670000001 ] mass: 15.999400 reduced_to: 48 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.241692539999997, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.508587070000001, 0.169329929999998, 0.945014540000000 ] mass: 15.999400 reduced_to: 50nac: born_effective_charge: - # 1 (Tm) - [ 3.792379319473685, 0.062078320000000, -0.135715719473684 ] - [ 0.179408590000000, 3.912527590526316, 0.009061240000000 ] - [ -0.212714540000000, -0.197608580000000, 4.129944148947368 ] - # 2 (Tm) - [ 3.792379319473685, -0.062078320000000, -0.135715719473684 ] - [ -0.179408590000000, 3.912527590526316, -0.009061240000000 ] - [ -0.212714540000000, 0.197608580000000, 4.129944148947368 ] - # 3 (Tm) - [ 3.792379319473685, -0.062078320000000, -0.135715719473684 ] - [ -0.179408590000000, 3.912527590526316, -0.009061240000000 ] - [ -0.212714540000000, 0.197608580000000, 4.129944148947368 ] - # 4 (Tm) - [ 3.792379319473685, 0.062078320000000, -0.135715719473684 ] - [ 0.179408590000000, 3.912527590526316, 0.009061240000000 ] - [ -0.212714540000000, -0.197608580000000, 4.129944148947368 ] - # 5 (P) - [ 4.093736339473685, -0.319550440000000, 0.193385410526316 ] - [ -0.070504280000000, 3.093605890526316, -0.308582670000000 ] - [ -0.000251570000000, 0.298247470000000, 3.790114608947369 ] - # 6 (P) - [ 4.093736339473685, 0.319550440000000, 0.193385410526316 ] - [ 0.070504280000000, 3.093605890526316, 0.308582670000000 ] - [ -0.000251570000000, -0.298247470000000, 3.790114608947369 ] - # 7 (P) - [ 3.590577179473684, -0.248444680000000, -0.360772039473684 ] - [ -0.611859440000000, 3.341484170526317, 0.034327030000000 ] - [ -0.089096960000000, -0.027667960000000, 4.101990408947368 ] - # 8 (P) - [ 3.590577179473684, 0.248444680000000, -0.360772039473684 ] - [ 0.611859440000000, 3.341484170526317, -0.034327030000000 ] - [ -0.089096960000000, 0.027667960000000, 4.101990408947368 ] - 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# 19 (O) - [ -1.063343830526316, 0.124933990000000, 0.096163550526316 ] - [ 0.170996860000000, -1.119429359473684, 0.069680930000000 ] - [ 0.065773050000000, 0.059536340000000, -3.132436281052632 ] - # 20 (O) - [ -2.338781240526316, 0.510414000000000, -0.400337679473684 ] - [ 0.430937530000000, -1.251724029473684, 0.165465400000000 ] - [ -0.490889720000000, 0.307096690000000, -1.246320611052631 ] - # 21 (O) - [ -3.207383070526316, 0.847990730000000, -0.281389559473684 ] - [ 0.807431080000000, -1.167434159473684, 0.152730620000000 ] - [ -0.092771430000000, 0.055946120000000, -1.027607561052632 ] - # 22 (O) - [ -1.063343830526316, -0.124933990000000, 0.096163550526316 ] - [ -0.170996860000000, -1.119429359473684, -0.069680930000000 ] - [ 0.065773050000000, -0.059536340000000, -3.132436281052632 ] - # 23 (O) - [ -1.269898620526316, -0.303782070000000, 0.366376300526316 ] - [ -0.115151260000000, -2.345649669473684, 0.578105090000000 ] - [ 0.324655240000000, 0.311462460000000, -1.783587471052632 ] - # 24 (O) - [ -1.209269300526316, 0.146547290000000, 0.467800220526316 ] - [ -0.144117080000000, -2.311464799473684, -0.378132930000000 ] - [ 0.444912280000000, -0.251234340000000, -1.749358681052632 ] - # 25 (O) - [ -1.209269300526316, 0.146547290000000, 0.467800220526316 ] - [ -0.144117080000000, -2.311464799473684, -0.378132930000000 ] - [ 0.444912280000000, -0.251234340000000, -1.749358681052632 ] - # 26 (O) - [ -1.269898620526316, -0.303782070000000, 0.366376300526316 ] - [ -0.115151260000000, -2.345649669473684, 0.578105090000000 ] - [ 0.324655240000000, 0.311462460000000, -1.783587471052632 ] - # 27 (O) - [ -1.063343830526316, -0.124933990000000, 0.096163550526316 ] - [ -0.170996860000000, -1.119429359473684, -0.069680930000000 ] - [ 0.065773050000000, -0.059536340000000, -3.132436281052632 ] - # 28 (O) - [ -3.207383070526316, 0.847990730000000, -0.281389559473684 ] - [ 0.807431080000000, -1.167434159473684, 0.152730620000000 ] - [ -0.092771430000000, 0.055946120000000, -1.027607561052632 ] - # 29 (O) - [ -2.338781240526316, 0.510414000000000, -0.400337679473684 ] - [ 0.430937530000000, -1.251724029473684, 0.165465400000000 ] - [ -0.490889720000000, 0.307096690000000, -1.246320611052631 ] - # 30 (O) - [ -1.063343830526316, 0.124933990000000, 0.096163550526316 ] - [ 0.170996860000000, -1.119429359473684, 0.069680930000000 ] - [ 0.065773050000000, 0.059536340000000, -3.132436281052632 ] - # 31 (O) - [ -1.269898620526316, 0.303782070000000, 0.366376300526316 ] - [ 0.115151260000000, -2.345649669473684, -0.578105090000000 ] - [ 0.324655240000000, -0.311462460000000, -1.783587471052632 ] - # 32 (O) - [ -1.209269300526316, -0.146547290000000, 0.467800220526316 ] - [ 0.144117080000000, -2.311464799473684, 0.378132930000000 ] - [ 0.444912280000000, 0.251234340000000, -1.749358681052632 ] - # 33 (O) - [ -1.191675210526316, 0.000000000000000, 0.404065610526316 ] - [ -0.000000000000000, -0.952587269473685, 0.000000000000000 ] - [ 0.364512020000000, 0.000000000000000, -3.090291781052632 ] - # 34 (O) - [ -3.207383070526316, -0.847990730000000, -0.281389559473684 ] - [ -0.807431080000000, -1.167434159473684, -0.152730620000000 ] - [ -0.092771430000000, -0.055946120000000, -1.027607561052632 ] - # 35 (O) - [ -1.792179170526316, 0.079506760000000, -0.147543289473684 ] - [ 0.168710500000000, -1.675621999473685, -0.598992790000000 ] - [ -0.131872360000000, -0.670300510000000, -1.537592671052632 ] - # 36 (O) - [ -2.338781240526316, -0.510414000000000, -0.400337679473684 ] - [ -0.430937530000000, -1.251724029473684, -0.165465400000000 ] - [ -0.490889720000000, -0.307096690000000, -1.246320611052631 ] - # 37 (O) - [ -1.191675210526316, 0.000000000000000, 0.404065610526316 ] - [ -0.000000000000000, -0.952587269473685, 0.000000000000000 ] - [ 0.364512020000000, 0.000000000000000, -3.090291781052632 ] - # 38 (O) - [ -1.792179170526316, -0.079506760000000, -0.147543289473684 ] - [ -0.168710500000000, -1.675621999473685, 0.598992790000000 ] - [ -0.131872360000000, 0.670300510000000, -1.537592671052632 ] dielectric_constant: - 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