# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13292498-ba2b-45f2-9c8c-0519d9314d16/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 [Ab-initio phonon calculation for SnSe / P4/nmm (129) / materials id 8936](https://mdr.nims.go.jp/datasets/d7001172-db00-4097-a72d-cb41af4d113c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.216023550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.216023550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.879640030000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749996170000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250003830000000 ] mass: 78.960000 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.249999660000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000340000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.237190325941135, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237190325941135, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170078439308809 ] # c*unit_cell: lattice: - [ 4.216023550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.216023550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.879640030000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749996170000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250003830000000 ] mass: 78.960000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.249999660000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000340000000 ] mass: 118.710000 reduced_to: 4supercell: lattice: - [ 16.864094200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.864094200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.759280060000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.125000000000000, 0.000000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.375000000000000, 0.000000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.625000000000000, 0.000000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.875000000000000, 0.000000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.375000000000000, 0.250000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.625000000000000, 0.250000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.875000000000000, 0.250000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.125000000000000, 0.500000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.375000000000000, 0.500000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.625000000000000, 0.500000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.875000000000000, 0.500000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.375000000000000, 0.750000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.625000000000000, 0.750000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.875000000000000, 0.750000000000000, 0.374998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.125000000000000, 0.000000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.375000000000000, 0.000000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.625000000000000, 0.000000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.875000000000000, 0.000000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.125000000000000, 0.250000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.375000000000000, 0.250000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.625000000000000, 0.250000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.875000000000000, 0.250000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.125000000000000, 0.500000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.375000000000000, 0.500000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.625000000000000, 0.500000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.875000000000000, 0.500000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 29 coordinates: [ 0.125000000000000, 0.750000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 30 coordinates: [ 0.375000000000000, 0.750000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 31 coordinates: [ 0.625000000000000, 0.750000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 32 coordinates: [ 0.875000000000000, 0.750000000000000, 0.874998085000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.250000000000000, 0.125000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.750000000000000, 0.125000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 54 coordinates: [ 0.250000000000000, 0.375000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 55 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 56 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.250000000000000, 0.625000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.750000000000000, 0.625000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 62 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 63 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 64 coordinates: [ 0.750000000000000, 0.875000000000000, 0.625001915000000 ] mass: 78.960000 reduced_to: 33 - symbol: Sn # 65 coordinates: [ 0.125000000000000, 0.000000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.375000000000000, 0.000000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.625000000000000, 0.000000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.875000000000000, 0.000000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.125000000000000, 0.250000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 70 coordinates: [ 0.375000000000000, 0.250000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 71 coordinates: [ 0.625000000000000, 0.250000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 72 coordinates: [ 0.875000000000000, 0.250000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 73 coordinates: [ 0.125000000000000, 0.500000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.375000000000000, 0.500000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.625000000000000, 0.500000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.875000000000000, 0.500000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.125000000000000, 0.750000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 78 coordinates: [ 0.375000000000000, 0.750000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 79 coordinates: [ 0.625000000000000, 0.750000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 80 coordinates: [ 0.875000000000000, 0.750000000000000, 0.124999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 81 coordinates: [ 0.125000000000000, 0.000000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 82 coordinates: [ 0.375000000000000, 0.000000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 83 coordinates: [ 0.625000000000000, 0.000000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 84 coordinates: [ 0.875000000000000, 0.000000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 85 coordinates: [ 0.125000000000000, 0.250000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 86 coordinates: [ 0.375000000000000, 0.250000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 87 coordinates: [ 0.625000000000000, 0.250000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 88 coordinates: [ 0.875000000000000, 0.250000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 89 coordinates: [ 0.125000000000000, 0.500000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 90 coordinates: [ 0.375000000000000, 0.500000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 91 coordinates: [ 0.625000000000000, 0.500000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 92 coordinates: [ 0.875000000000000, 0.500000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 93 coordinates: [ 0.125000000000000, 0.750000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 94 coordinates: [ 0.375000000000000, 0.750000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 95 coordinates: [ 0.625000000000000, 0.750000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 96 coordinates: [ 0.875000000000000, 0.750000000000000, 0.624999830000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 104 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 105 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.750000000000000, 0.625000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.875000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 110 coordinates: [ 0.250000000000000, 0.875000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 111 coordinates: [ 0.500000000000000, 0.875000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 112 coordinates: [ 0.750000000000000, 0.875000000000000, 0.375000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.125000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 114 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 115 coordinates: [ 0.500000000000000, 0.125000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 116 coordinates: [ 0.750000000000000, 0.125000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.375000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 118 coordinates: [ 0.250000000000000, 0.375000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 119 coordinates: [ 0.500000000000000, 0.375000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 120 coordinates: [ 0.750000000000000, 0.375000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 121 coordinates: [ 0.000000000000000, 0.625000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 122 coordinates: [ 0.250000000000000, 0.625000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 123 coordinates: [ 0.500000000000000, 0.625000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 124 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 125 coordinates: [ 0.000000000000000, 0.875000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 126 coordinates: [ 0.250000000000000, 0.875000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 127 coordinates: [ 0.500000000000000, 0.875000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 128 coordinates: [ 0.750000000000000, 0.875000000000000, 0.875000170000000 ] mass: 118.710000 reduced_to: 97born_effective_charge:- # 1 (Se) - [ -5.373712840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.373712840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.761782580000000 ]- # 2 (Se) - [ -5.373712840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.373712840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.761782580000000 ]- # 3 (Sn) - [ 5.373712840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.373712840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.761782580000000 ]- # 4 (Sn) - [ 5.373712840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.373712840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.761782580000000 ]dielectric_constant: - [ 39.243446609999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 39.243446609999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.718269930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0330362800000000, 0.0000000000000000, 0.0000485900000000 ] - 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