# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/59e61f09-e300-45df-8664-7a8e393ef95e/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 La2CN3Cl / Cmmm (65) / materials id 567756](https://mdr.nims.go.jp/datasets/3baacdf2-1ebc-4354-8ea1-ffdcbe05d83c) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmmm" number: 65 Hall_symbol: "-C 2 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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.753259494999999, -6.658974805000000, 0.000000000000000 ] # a - [ 4.753259494999999, 6.658974805000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.908763040000000 ] # c points: - symbol: La # 1 coordinates: [ 0.790112570000000, 0.790112570000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.637830250000011, 0.362169749999989, 0.000000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.209887430000000, 0.209887430000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.362169749999989, 0.637830250000011, 0.000000000000000 ] mass: 138.905470 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: N # 7 coordinates: [ 0.343494639999998, 0.343494639999998, 0.000000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.656505360000002, 0.656505360000002, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.151738950000004, 0.503231569999998, 0.500000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.848261049999996, 0.496768430000002, 0.500000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.496768430000002, 0.848261049999996, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.503231569999998, 0.151738950000004, 0.500000000000000 ] mass: 14.006700 - symbol: Cl # 13 coordinates: [ 0.122189430000013, 0.877810569999987, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.877810569999987, 0.122189430000013, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.105190974851248, -0.075086633399569, 0.000000000000000 ] # a* - [ 0.105190974851248, 0.075086633399569, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.255835411296767 ] # c*unit_cell: lattice: - [ 9.506518989999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.317949609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.908763040000000 ] # c points: - symbol: La # 1 coordinates: [ 0.790112570000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.862169749999989, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.209887430000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.137830250000011, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.290112570000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.362169749999989, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 7 coordinates: [ 0.709887430000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.000000000000000, 0.637830250000011, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: C # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 10 - 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symbol: N # 20 coordinates: [ 0.156505360000001, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.827485260000001, 0.675746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 22 coordinates: [ 0.172514739999999, 0.324253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 23 coordinates: [ 0.172514739999999, 0.675746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.827485260000001, 0.324253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.377810569999987, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.622189430000013, 0.000000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.877810569999987, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.122189430000013, 0.000000000000000 ] mass: 35.453000 reduced_to: 26supercell: lattice: - [ 9.506518989999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.317949609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.726289120000001 ] # c points: - symbol: La # 1 coordinates: [ 0.790112570000000, 0.000000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.790112570000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.790112570000000, 0.000000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.862169749999989, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.862169749999989, 0.333333333333333 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.862169749999989, 0.666666666666667 ] mass: 138.905470 reduced_to: 4 - symbol: La # 7 coordinates: [ 0.209887430000000, 0.000000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.209887430000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.209887430000000, 0.000000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 7 - symbol: La # 10 coordinates: [ 0.500000000000000, 0.137830250000011, 0.000000000000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.500000000000000, 0.137830250000011, 0.333333333333333 ] mass: 138.905470 reduced_to: 10 - symbol: La # 12 coordinates: [ 0.500000000000000, 0.137830250000011, 0.666666666666667 ] mass: 138.905470 reduced_to: 10 - symbol: La # 13 coordinates: [ 0.290112570000000, 0.500000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.290112570000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.290112570000000, 0.500000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.000000000000000, 0.362169749999989, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.362169749999989, 0.333333333333333 ] mass: 138.905470 reduced_to: 4 - symbol: La # 18 coordinates: [ 0.000000000000000, 0.362169749999989, 0.666666666666667 ] mass: 138.905470 reduced_to: 4 - symbol: La # 19 coordinates: [ 0.709887430000000, 0.500000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 7 - symbol: La # 20 coordinates: [ 0.709887430000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 21 coordinates: [ 0.709887430000000, 0.500000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 7 - symbol: La # 22 coordinates: [ 0.000000000000000, 0.637830250000011, 0.000000000000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 23 coordinates: [ 0.000000000000000, 0.637830250000011, 0.333333333333333 ] mass: 138.905470 reduced_to: 10 - symbol: La # 24 coordinates: [ 0.000000000000000, 0.637830250000011, 0.666666666666667 ] mass: 138.905470 reduced_to: 10 - symbol: C # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 25 - symbol: C # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 25 - symbol: C # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 28 - symbol: C # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 28 - symbol: N # 37 coordinates: [ 0.343494639999998, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.343494639999998, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.343494639999998, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.656505360000002, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.656505360000002, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 40 - symbol: N # 42 coordinates: [ 0.656505360000002, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 40 - symbol: N # 43 coordinates: [ 0.327485260000001, 0.175746309999997, 0.166666666666667 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.327485260000001, 0.175746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.327485260000001, 0.175746309999997, 0.833333333333333 ] mass: 14.006700 reduced_to: 43 - symbol: N # 46 coordinates: [ 0.672514739999999, 0.824253690000003, 0.166666666666667 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.672514739999999, 0.824253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 48 coordinates: [ 0.672514739999999, 0.824253690000003, 0.833333333333333 ] mass: 14.006700 reduced_to: 46 - symbol: N # 49 coordinates: [ 0.672514739999999, 0.175746309999997, 0.166666666666667 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.672514739999999, 0.175746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.672514739999999, 0.175746309999997, 0.833333333333333 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.327485260000001, 0.824253690000003, 0.166666666666667 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.327485260000001, 0.824253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 54 coordinates: [ 0.327485260000001, 0.824253690000003, 0.833333333333333 ] mass: 14.006700 reduced_to: 52 - symbol: N # 55 coordinates: [ 0.843494639999998, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 56 coordinates: [ 0.843494639999998, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 37 - symbol: N # 57 coordinates: [ 0.843494639999998, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 37 - symbol: N # 58 coordinates: [ 0.156505360000001, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 59 coordinates: [ 0.156505360000001, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 40 - symbol: N # 60 coordinates: [ 0.156505360000001, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 40 - symbol: N # 61 coordinates: [ 0.827485260000001, 0.675746309999997, 0.166666666666667 ] mass: 14.006700 reduced_to: 43 - symbol: N # 62 coordinates: [ 0.827485260000001, 0.675746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 63 coordinates: [ 0.827485260000001, 0.675746309999997, 0.833333333333333 ] mass: 14.006700 reduced_to: 43 - symbol: N # 64 coordinates: [ 0.172514739999999, 0.324253690000003, 0.166666666666667 ] mass: 14.006700 reduced_to: 46 - symbol: N # 65 coordinates: [ 0.172514739999999, 0.324253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 66 coordinates: [ 0.172514739999999, 0.324253690000003, 0.833333333333333 ] mass: 14.006700 reduced_to: 46 - symbol: N # 67 coordinates: [ 0.172514739999999, 0.675746309999997, 0.166666666666667 ] mass: 14.006700 reduced_to: 49 - symbol: N # 68 coordinates: [ 0.172514739999999, 0.675746309999997, 0.500000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 69 coordinates: [ 0.172514739999999, 0.675746309999997, 0.833333333333333 ] mass: 14.006700 reduced_to: 49 - symbol: N # 70 coordinates: [ 0.827485260000001, 0.324253690000003, 0.166666666666667 ] mass: 14.006700 reduced_to: 52 - symbol: N # 71 coordinates: [ 0.827485260000001, 0.324253690000003, 0.500000000000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 72 coordinates: [ 0.827485260000001, 0.324253690000003, 0.833333333333333 ] mass: 14.006700 reduced_to: 52 - symbol: Cl # 73 coordinates: [ 0.500000000000000, 0.377810569999987, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.377810569999987, 0.333333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.500000000000000, 0.377810569999987, 0.666666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.500000000000000, 0.622189430000013, 0.000000000000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.500000000000000, 0.622189430000013, 0.333333333333333 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.622189430000013, 0.666666666666667 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.877810569999987, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.000000000000000, 0.877810569999987, 0.333333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.000000000000000, 0.877810569999987, 0.666666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.000000000000000, 0.122189430000013, 0.000000000000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 83 coordinates: [ 0.000000000000000, 0.122189430000013, 0.333333333333333 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 84 coordinates: [ 0.000000000000000, 0.122189430000013, 0.666666666666667 ] mass: 35.453000 reduced_to: 76nac: born_effective_charge: - # 1 (La) - [ 3.150122218571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.500697281428570, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.442681280000000 ] - # 2 (La) - [ 4.562362478571427, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.315223211428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136032880000001 ] - # 3 (La) - [ 3.150122218571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.500697281428570, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.442681280000000 ] - # 4 (La) - [ 4.562362478571427, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.315223211428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136032880000001 ] - # 5 (C) - [ 2.203309238571428, -3.064078910000000, 0.000000000000000 ] - [ -3.118795620000000, 4.226090191428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.185230540000001 ] - # 6 (C) - [ 2.203309238571428, 3.064078910000000, 0.000000000000000 ] - [ 3.118795620000000, 4.226090191428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.185230540000001 ] - # 7 (N) - [ -3.543905881428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.377365158571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.345677630000000 ] - # 8 (N) - [ -3.543905881428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.377365158571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.345677630000000 ] - # 9 (N) - [ -2.498655921428572, 1.677488530000001, 0.000000000000000 ] - [ 1.577487050000000, -3.581803298571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288563270000001 ] - # 10 (N) - [ -2.498655921428572, 1.677488530000001, 0.000000000000000 ] - [ 1.577487050000000, -3.581803298571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288563270000001 ] - # 11 (N) - [ -2.498655921428572, -1.677488530000001, 0.000000000000000 ] - [ -1.577487050000000, -3.581803298571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288563270000001 ] - # 12 (N) - [ -2.498655921428572, -1.677488530000001, 0.000000000000000 ] - [ -1.577487050000000, -3.581803298571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.288563270000001 ] - # 13 (Cl) - [ -1.374576211428572, 0.000000000000000, 0.000000000000000 ] - 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