# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0396d6ad-939a-45bf-97d5-0cbc5aede353/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 NaNb2AsO8 / P2_1/c (14) / materials id 560032](https://mdr.nims.go.jp/datasets/157868c2-3426-4f50-a625-b35a12f68ec9) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.927607500514680, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 65 coordinates: [ 0.401897469999998, 0.715483390000000, 0.567456569999993 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.901897469999998, 0.715483390000000, 0.567456569999993 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.302957474999997, 0.783282350000001, 0.375086009999990 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.802957474999997, 0.783282350000001, 0.375086009999990 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.351250109999996, 0.244210790000002, 0.299187989999983 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.851250109999996, 0.244210790000002, 0.299187989999983 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.136479040000006, 0.056191299999999, 0.247171720000023 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.636479040000006, 0.056191299999999, 0.247171720000023 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.363520959999994, 0.943808700000001, 0.752828279999977 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.863520959999994, 0.943808700000001, 0.752828279999977 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.136519970000002, 0.876522519999999, 0.504193590000009 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.636519970000002, 0.876522519999999, 0.504193590000009 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.363520959999994, 0.556191299999999, 0.252828279999977 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.863520959999994, 0.556191299999999, 0.252828279999977 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.148749890000004, 0.744210790000002, 0.200812010000017 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.648749890000004, 0.744210790000002, 0.200812010000017 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.197042525000002, 0.283282350000001, 0.124913990000010 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.697042525000003, 0.283282350000001, 0.124913990000010 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.086147120000003, 0.378543339999998, 0.257296240000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.586147120000003, 0.378543339999998, 0.257296240000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.098102530000002, 0.215483390000000, 0.932543430000007 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.598102530000002, 0.215483390000000, 0.932543430000007 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.341630109999994, 0.455946519999999, 0.438558439999990 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.841630109999994, 0.455946519999999, 0.438558439999990 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.341630109999994, 0.044053480000000, 0.938558439999990 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.841630109999994, 0.044053480000000, 0.938558439999990 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.351250109999996, 0.255789209999998, 0.799187989999983 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.851250109999996, 0.255789209999998, 0.799187989999983 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.302957474999997, 0.716717649999999, 0.875086009999990 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.802957474999997, 0.716717649999999, 0.875086009999990 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.075805664999997, 0.610190180000000, 0.390457029999989 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.575805664999998, 0.610190180000000, 0.390457029999989 ] mass: 15.999400 reduced_to: 95nac: born_effective_charge: - # 1 (Na) - [ 1.146350679166667, 0.000344200000000, 0.024926730000000 ] - [ -0.131444790000000, 1.588860339166667, 0.025823790000000 ] - [ -0.065822331666667, 0.052572240000000, 1.223059880833333 ] - # 2 (Na) - [ 1.146350679166667, -0.000344200000000, 0.024926730000000 ] - [ 0.131444790000000, 1.588860339166667, -0.025823790000000 ] - [ -0.065822331666667, -0.052572240000000, 1.223059880833333 ] - # 3 (Na) - [ 1.146350679166667, 0.000344200000000, 0.024926730000000 ] - [ -0.131444790000000, 1.588860339166667, 0.025823790000000 ] - [ -0.065822331666667, 0.052572240000000, 1.223059880833333 ] - # 4 (Na) - [ 1.146350679166667, -0.000344200000000, 0.024926730000000 ] - [ 0.131444790000000, 1.588860339166667, -0.025823790000000 ] - [ -0.065822331666667, -0.052572240000000, 1.223059880833333 ] - # 5 (Nb) - [ 6.502611849166668, -1.096954640000000, 0.420525610000000 ] - [ -0.428837660000000, 4.206124539166667, -0.051672850000000 ] - [ 0.163660818333333, 0.688654070000000, 6.146927300833334 ] - # 6 (Nb) - [ 6.502611849166668, -1.096954640000000, 0.420525610000000 ] - [ -0.428837660000000, 4.206124539166667, -0.051672850000000 ] - [ 0.163660818333333, 0.688654070000000, 6.146927300833334 ] - # 7 (Nb) - [ 6.502611849166668, 1.096954640000000, 0.420525610000000 ] - [ 0.428837660000000, 4.206124539166667, 0.051672850000000 ] - [ 0.163660818333333, -0.688654070000000, 6.146927300833334 ] - # 8 (Nb) - [ 6.502611849166668, 1.096954640000000, 0.420525610000000 ] - [ 0.428837660000000, 4.206124539166667, 0.051672850000000 ] - [ 0.163660818333333, -0.688654070000000, 6.146927300833334 ] - # 9 (Nb) - [ 7.925425169166667, -0.062976550000000, 0.285420710000000 ] - [ -0.374385580000000, 5.597790039166666, 0.053359130000000 ] - [ 0.232817438333333, 0.861665030000000, 6.411354820833334 ] - # 10 (Nb) - [ 7.925425169166667, 0.062976550000000, 0.285420710000000 ] - [ 0.374385580000000, 5.597790039166666, -0.053359130000000 ] - [ 0.232817438333333, -0.861665030000000, 6.411354820833334 ] - # 11 (Nb) - [ 7.925425169166667, 0.062976550000000, 0.285420710000000 ] - [ 0.374385580000000, 5.597790039166666, -0.053359130000000 ] - [ 0.232817438333333, -0.861665030000000, 6.411354820833334 ] - # 12 (Nb) - [ 7.925425169166667, -0.062976550000000, 0.285420710000000 ] - [ -0.374385580000000, 5.597790039166666, 0.053359130000000 ] - [ 0.232817438333333, 0.861665030000000, 6.411354820833334 ] - # 13 (As) - [ 4.371187129166668, -0.340437310000000, -0.381017320000000 ] - [ -0.466242080000000, 3.899966849166667, -1.604335050000000 ] - [ 0.086317418333333, -1.649933810000000, 4.733034520833334 ] - # 14 (As) - [ 4.371187129166668, 0.340437310000000, -0.381017320000000 ] - [ 0.466242080000000, 3.899966849166667, 1.604335050000000 ] - [ 0.086317418333333, 1.649933810000000, 4.733034520833334 ] - # 15 (As) - [ 4.371187129166668, 0.340437310000000, -0.381017320000000 ] - [ 0.466242080000000, 3.899966849166667, 1.604335050000000 ] - [ 0.086317418333333, 1.649933810000000, 4.733034520833334 ] - # 16 (As) - [ 4.371187129166668, -0.340437310000000, -0.381017320000000 ] - [ -0.466242080000000, 3.899966849166667, -1.604335050000000 ] - [ 0.086317418333333, -1.649933810000000, 4.733034520833334 ] - # 17 (O) - [ -1.367428860833333, -0.733699470000000, 0.147750760000000 ] - [ -0.900712540000000, -2.425998750833334, 0.277372640000000 ] - [ 0.208712718333333, 0.283452020000000, -0.962495399166667 ] - # 18 (O) - [ -1.744315510833333, 1.055766510000000, -0.577779420000000 ] - [ 0.797375700000000, -2.602860470833333, 0.890453220000000 ] - [ -0.566727711666667, 1.134305630000000, -2.034789209166667 ] - # 19 (O) - [ -2.580664320833333, 0.871716340000000, 1.065777710000000 ] - [ 0.908871240000000, -1.691490740833334, -0.905059210000000 ] - [ 1.310179788333333, -0.986294070000000, -2.440816829166667 ] - # 20 (O) - [ -2.580664320833333, -0.871716340000000, 1.065777710000000 ] - [ -0.908871240000000, -1.691490740833334, 0.905059210000000 ] - [ 1.310179788333333, 0.986294070000000, -2.440816829166667 ] - # 21 (O) - [ -3.742875190833333, 0.330147200000000, 1.979346040000000 ] - [ 0.087756510000000, -1.412076970833333, -0.171520650000000 ] - [ 1.580150398333333, -0.565386410000000, -2.478575779166667 ] - # 22 (O) - [ -2.480333000833333, 1.888066200000000, -1.068090210000000 ] - [ 1.402530370000000, -2.534788950833333, 0.900201270000000 ] - [ -1.113133311666667, 1.264247340000000, -1.997278549166667 ] - # 23 (O) - [ -1.367428860833333, -0.733699470000000, 0.147750760000000 ] - [ -0.900712540000000, -2.425998750833334, 0.277372640000000 ] - [ 0.208712718333333, 0.283452020000000, -0.962495399166667 ] - # 24 (O) - [ -3.618501030833333, 1.084320440000000, -2.223151910000000 ] - [ 0.728833490000000, -1.480725910833333, 0.612550420000000 ] - [ -1.781838381666666, 0.821723830000000, -2.618107699166667 ] - # 25 (O) - [ -2.480333000833333, 1.888066200000000, -1.068090210000000 ] - [ 1.402530370000000, -2.534788950833333, 0.900201270000000 ] - [ -1.113133311666667, 1.264247340000000, -1.997278549166667 ] - # 26 (O) - [ -2.580664320833333, -0.871716340000000, 1.065777710000000 ] - [ -0.908871240000000, -1.691490740833334, 0.905059210000000 ] - [ 1.310179788333333, 0.986294070000000, -2.440816829166667 ] - # 27 (O) - [ -2.603797440833333, -1.026445730000000, -1.027958250000000 ] - [ -0.896099180000000, -1.944192600833333, -0.969884870000000 ] - [ -1.232600241666666, -1.145698660000000, -2.170971259166667 ] - # 28 (O) - [ -1.807659470833333, -0.234183600000000, 1.354249550000000 ] - [ -0.510489930000000, -1.200607370833333, 0.957944100000000 ] - [ 1.178283398333333, 0.495205970000000, -3.811341799166668 ] - # 29 (O) - [ -1.367428860833333, 0.733699470000000, 0.147750760000000 ] - [ 0.900712540000000, -2.425998750833334, -0.277372640000000 ] - [ 0.208712718333333, -0.283452020000000, -0.962495399166667 ] - # 30 (O) - [ -2.480333000833333, -1.888066200000000, -1.068090210000000 ] - [ -1.402530370000000, -2.534788950833333, -0.900201270000000 ] - [ -1.113133311666667, -1.264247340000000, -1.997278549166667 ] - # 31 (O) - [ -3.742875190833333, -0.330147200000000, 1.979346040000000 ] - [ -0.087756510000000, -1.412076970833333, 0.171520650000000 ] - [ 1.580150398333333, 0.565386410000000, -2.478575779166667 ] - # 32 (O) - [ -3.618501030833333, -1.084320440000000, -2.223151910000000 ] - [ -0.728833490000000, -1.480725910833333, -0.612550420000000 ] - [ -1.781838381666666, -0.821723830000000, -2.618107699166667 ] - # 33 (O) - [ -3.618501030833333, 1.084320440000000, -2.223151910000000 ] - [ 0.728833490000000, -1.480725910833333, 0.612550420000000 ] - [ -1.781838381666666, 0.821723830000000, -2.618107699166667 ] - # 34 (O) - [ -1.807659470833333, -0.234183600000000, 1.354249550000000 ] - [ -0.510489930000000, -1.200607370833333, 0.957944100000000 ] - [ 1.178283398333333, 0.495205970000000, -3.811341799166668 ] - # 35 (O) - [ -2.603797440833333, -1.026445730000000, -1.027958250000000 ] - [ -0.896099180000000, -1.944192600833333, -0.969884870000000 ] - [ -1.232600241666666, -1.145698660000000, -2.170971259166667 ] - # 36 (O) - [ -1.744315510833333, -1.055766510000000, -0.577779420000000 ] - [ -0.797375700000000, -2.602860470833333, -0.890453220000000 ] - [ -0.566727711666667, -1.134305630000000, -2.034789209166667 ] - # 37 (O) - [ -1.744315510833333, -1.055766510000000, -0.577779420000000 ] - [ -0.797375700000000, -2.602860470833333, -0.890453220000000 ] - [ -0.566727711666667, -1.134305630000000, -2.034789209166667 ] - # 38 (O) - [ -1.367428860833333, 0.733699470000000, 0.147750760000000 ] - [ 0.900712540000000, -2.425998750833334, -0.277372640000000 ] - [ 0.208712718333333, -0.283452020000000, -0.962495399166667 ] - # 39 (O) - [ -1.744315510833333, 1.055766510000000, -0.577779420000000 ] - [ 0.797375700000000, -2.602860470833333, 0.890453220000000 ] - [ -0.566727711666667, 1.134305630000000, -2.034789209166667 ] - # 40 (O) - [ -2.603797440833333, 1.026445730000000, -1.027958250000000 ] - [ 0.896099180000000, -1.944192600833333, 0.969884870000000 ] - [ -1.232600241666666, 1.145698660000000, -2.170971259166667 ] - # 41 (O) - [ -1.807659470833333, 0.234183600000000, 1.354249550000000 ] - [ 0.510489930000000, -1.200607370833333, -0.957944100000000 ] - [ 1.178283398333333, -0.495205970000000, -3.811341799166668 ] - # 42 (O) - [ -2.580664320833333, 0.871716340000000, 1.065777710000000 ] - [ 0.908871240000000, -1.691490740833334, -0.905059210000000 ] - [ 1.310179788333333, -0.986294070000000, -2.440816829166667 ] - # 43 (O) - [ -3.618501030833333, -1.084320440000000, -2.223151910000000 ] - [ -0.728833490000000, -1.480725910833333, -0.612550420000000 ] - [ -1.781838381666666, -0.821723830000000, -2.618107699166667 ] - # 44 (O) - [ -3.742875190833333, -0.330147200000000, 1.979346040000000 ] - [ -0.087756510000000, -1.412076970833333, 0.171520650000000 ] - [ 1.580150398333333, 0.565386410000000, -2.478575779166667 ] - # 45 (O) - [ -3.742875190833333, 0.330147200000000, 1.979346040000000 ] - [ 0.087756510000000, -1.412076970833333, -0.171520650000000 ] - [ 1.580150398333333, -0.565386410000000, -2.478575779166667 ] - # 46 (O) - [ -2.603797440833333, 1.026445730000000, -1.027958250000000 ] - [ 0.896099180000000, -1.944192600833333, 0.969884870000000 ] - [ -1.232600241666666, 1.145698660000000, -2.170971259166667 ] - # 47 (O) - [ -1.807659470833333, 0.234183600000000, 1.354249550000000 ] - [ 0.510489930000000, -1.200607370833333, -0.957944100000000 ] - [ 1.178283398333333, -0.495205970000000, -3.811341799166668 ] - # 48 (O) - [ -2.480333000833333, -1.888066200000000, -1.068090210000000 ] - [ -1.402530370000000, -2.534788950833333, -0.900201270000000 ] - [ -1.113133311666667, -1.264247340000000, -1.997278549166667 ] dielectric_constant: - [ 4.791243130000000, 0.000000000000000, 0.117888080000000 ] - [ 0.000000000000000, 3.918335450000000, 0.000000000000000 ] - [ 0.117889940000000, 0.000000000000000, 4.436779050000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0246485323814982, -0.0155242985182064, 0.0071725871870511 ] - [ -0.0221226697276375, 0.0126349552795884, -0.0158412559225799 ] - [ -0.0017813296761494, 0.0296840565066976, -0.0039602593213139 ] - [ -0.0204571678825153, 0.0043209604754993, -0.0215135674121182 ] - [ 0.0006317520826737, -0.0112349103389644, -0.0278096688038795 ] - [ 0.0046686287513971, -0.0268627457326264, 0.0125138642027908 ] - [ -0.0129734476680574, -0.0142628613999500, 0.0229839169918879 ] - [ 0.0254799350499812, -0.0157219592507705, -0.0018954965486261 ] - [ 0.0291376799751628, -0.0039005682757175, 0.0059817366033172 ] - 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