# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/acc6f8ee-6467-4813-bf1e-912d2d19cbbd/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 NdZnAsO / P4/nmm (129) / materials id 7061](https://mdr.nims.go.jp/datasets/9f226aa2-cdb0-472e-8718-ff48ccd22f6c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.006601479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006601479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.885827440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677252195977191 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322747804022809 ] mass: 74.921600 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.867563721774152 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.132436278225848 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.249588087308349, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249588087308349, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112538759811883 ] # c*unit_cell: lattice: - [ 4.006601479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006601479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.885827440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677252195977191 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322747804022809 ] mass: 74.921600 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.867563721774152 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.132436278225848 ] mass: 144.242000 reduced_to: 8supercell: lattice: - [ 12.019804439999996, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.019804439999996, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.771654880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.338626097988595 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.838626097988596 ] mass: 74.921600 reduced_to: 73 - symbol: As # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.161373902011405 ] mass: 74.921600 reduced_to: 91 - symbol: As # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.661373902011404 ] mass: 74.921600 reduced_to: 91 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.433781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.933781860887076 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.066218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.566218139112924 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.566218139112924 ] mass: 144.242000 reduced_to: 127nac: born_effective_charge: - # 1 (O) - [ -3.061968640000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.061968640000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.970017450000000 ] - # 2 (O) - [ -3.061968640000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.061968640000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.970017450000000 ] - # 3 (Zn) - [ 2.179250350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.179250350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.812744510000000 ] - # 4 (Zn) - [ 2.179250350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.179250350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.812744510000000 ] - # 5 (As) - [ -4.065111000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.065111000000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.913396670000001 ] - # 6 (As) - [ -4.065111000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.065111000000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.913396670000001 ] - # 7 (Nd) - [ 4.947829290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.947829290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.070669610000000 ] - # 8 (Nd) - [ 4.947829290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.947829290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.070669610000000 ] dielectric_constant: - [ 14.097306730000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.097306730000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.387450349999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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atom: 4 pair_distance: 4.00660148 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - atom: 5 pair_distance: 5.66619015 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38, 39, 40 ] - atom: 6 pair_distance: 5.66619015 displacements: - 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atom: 35 pair_distance: 10.91283959 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 36 pair_distance: 12.29616927 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 37 pair_distance: 5.26933677 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 56 pair_distance: 5.98266978 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - atom: 57 pair_distance: 5.98266978 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 58 pair_distance: 5.98266978 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 91 pair_distance: 4.84114023 displacements: - [ 0.0056023910033982, 0.0000000000000000, 0.0082833094258903 ] - [ -0.0056023910033982, 0.0000000000000000, -0.0082833094258903 ] displacement_ids: [ 5397, 5398 ] - atom: 92 pair_distance: 6.28406669 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5399, 5400, 5401, 5402 ] - atom: 95 pair_distance: 7.45267399 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5403, 5404, 5405, 5406 ] - atom: 100 pair_distance: 4.04468721 displacements: - [ 0.0056023910033982, 0.0000000000000000, 0.0082833094258903 ] - 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atom: 110 pair_distance: 4.00660148 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5419, 5420, 5421, 5422 ] - atom: 113 pair_distance: 5.66619015 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5423, 5424, 5425, 5426 ] - atom: 118 pair_distance: 8.88582744 displacements: - [ 0.0056023910033982, 0.0000000000000000, 0.0082833094258903 ] - [ -0.0056023910033982, 0.0000000000000000, -0.0082833094258903 ] displacement_ids: [ 5427, 5428 ] - atom: 119 pair_distance: 9.74734757 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5451, 5452, 5453, 5454 ] - atom: 143 pair_distance: 8.81914611 displacements: - [ 0.0056023910033982, 0.0000000000000000, 0.0082833094258903 ] - [ -0.0056023910033982, 0.0000000000000000, -0.0082833094258903 ] displacement_ids: [ 5455, 5456 ]displacement_pair_info: number_of_singles: 16 number_of_pairs: 5440 duplicated_supercell_ids: # 0 means perfect supercell - [ 1489, 137 ] - [ 1969, 138 ] - [ 2449, 141 ] - [ 2705, 142 ] - [ 1490, 617 ] - [ 1970, 618 ] - [ 2450, 621 ] - [ 2706, 622 ] - [ 1493, 1041 ] - [ 1973, 1042 ] - [ 2453, 1045 ] - [ 2709, 1046 ] - [ 1494, 1297 ] - [ 1974, 1298 ] - [ 2454, 1301 ] - [ 2710, 1302 ] - [ 2961, 257 ] - [ 3441, 258 ] - [ 2962, 737 ] - [ 3442, 738 ] - [ 3923, 1107 ] - [ 4067, 1108 ] - [ 3924, 1363 ] - [ 4068, 1364 ] - [ 5171, 1171 ] - [ 5315, 1172 ] - [ 5172, 1427 ] - [ 5316, 1428 ] - [ 3955, 2579 ] - [ 4099, 2580 ] - [ 3956, 2835 ] - [ 4100, 2836 ] - [ 4329, 1849 ] - [ 4809, 1850 ] - [ 4330, 2329 ] - [ 4810, 2330 ] - [ 5203, 2643 ] - [ 5347, 2644 ] - [ 5204, 2899 ] - [ 5348, 2900 ] - [ 4449, 3321 ] - [ 4929, 3322 ] - [ 5233, 3325 ] - [ 5377, 3326 ] - [ 4450, 3801 ] - [ 4930, 3802 ] - [ 5234, 3805 ] - [ 5378, 3806 ] - [ 4453, 4025 ] - [ 4933, 4026 ] - [ 5235, 4027 ] - [ 5379, 4028 ] - [ 4454, 4169 ] - [ 4934, 4170 ] - [ 5236, 4171 ] - [ 5380, 4172 ]