# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf276394-ca71-4060-8e04-f0d0e436b029/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 Na2Zn(SiO3)2 / C2/c (15) / materials id 558580](https://mdr.nims.go.jp/datasets/eed145d0-e40f-4562-a4a9-fc40895398bd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.079713745000000, -4.773472175000000, -0.006934335000000 ] # a - [ 3.079713745000000, 4.773472175000000, -0.006934335000000 ] # b - [ -0.470620330000000, 0.000000000000000, 9.947031050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.389317940000000, 0.739132820000000, 0.104512270000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.260867180000000, 0.610682060000000, 0.395487730000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.610682060000000, 0.260867180000000, 0.895487730000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.739132820000000, 0.389317940000000, 0.604512270000000 ] mass: 22.989769 - symbol: Zn # 5 coordinates: [ 0.729858370000000, 0.270141630000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.270141630000000, 0.729858370000000, 0.750000000000000 ] mass: 65.380000 - symbol: Si # 7 coordinates: [ 0.166292700000000, 0.137785860000000, 0.138876050000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.833707300000000, 0.862214140000000, 0.861123950000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.137785860000000, 0.166292700000000, 0.638876050000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.862214140000000, 0.833707300000000, 0.361123950000000 ] mass: 28.085500 - symbol: O # 11 coordinates: [ 0.092710700000000, 0.907289300000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.771299170000000, 0.529685330000000, 0.390880870000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.632714930000000, 0.910330010000000, 0.307092080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.228700830000000, 0.470314670000000, 0.609119130000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.529685330000000, 0.771299170000000, 0.890880870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.470314670000000, 0.228700830000000, 0.109119130000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.367285070000000, 0.089669990000000, 0.692907920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.910330010000000, 0.632714930000000, 0.807092080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.089669990000000, 0.367285070000000, 0.192907920000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.907289300000000, 0.092710700000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.162370048663194, -0.104745556624094, 0.007682156162968 ] # a* - [ 0.162370048663194, 0.104745556624094, 0.007682156162968 ] # b* - [ 0.000226384798788, 0.000000000000000, 0.100543221013542 ] # c*unit_cell: lattice: - [ 6.159427490000000, 0.000000000000000, -0.013868670000000 ] # a - [ 0.000000000000000, 9.546944350000000, 0.000000000000000 ] # b - [ -0.470620330000000, 0.000000000000000, 9.947031050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.564225380000000, 0.174907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.435774620000000, 0.174907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.435774620000000, 0.825092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.564225380000000, 0.825092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.064225380000000, 0.674907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.935774620000000, 0.674907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.935774620000000, 0.325092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.064225380000000, 0.325092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.770141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.229858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.270141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.729858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.152039280000000, 0.985746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.847960720000000, 0.014253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.152039280000000, 0.014253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.847960720000000, 0.985746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.652039280000000, 0.485746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.347960720000000, 0.514253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.652039280000000, 0.514253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.347960720000000, 0.485746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.407289300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.650492250000000, 0.879193080000000, 0.390880870000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.771522470000000, 0.138807540000000, 0.307092080000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.349507750000000, 0.120806920000000, 0.609119130000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.650492250000000, 0.120806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.349507750000000, 0.879193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.228477530000000, 0.861192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.771522470000000, 0.861192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.228477530000000, 0.138807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.592710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.907289300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.150492250000000, 0.379193080000000, 0.390880870000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.271522470000000, 0.638807540000000, 0.307092080000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.849507750000000, 0.620806920000000, 0.609119130000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.150492250000000, 0.620806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.849507750000000, 0.379193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.728477530000000, 0.361192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.271522470000000, 0.361192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.728477530000000, 0.638807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.092710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 12.318854979999999, 0.000000000000000, -0.027737340000000 ] # a - [ 0.000000000000000, 9.546944350000000, 0.000000000000000 ] # b - [ -0.470620330000000, 0.000000000000000, 9.947031050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.282112690000000, 0.174907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.782112690000000, 0.174907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.217887310000000, 0.174907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.717887310000000, 0.174907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.217887310000000, 0.825092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.717887310000000, 0.825092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.282112690000000, 0.825092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.782112690000000, 0.825092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.032112690000000, 0.674907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.532112690000000, 0.674907440000000, 0.104512270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.467887310000000, 0.674907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.967887310000000, 0.674907440000000, 0.395487730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.467887310000000, 0.325092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.967887310000000, 0.325092560000000, 0.895487730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.032112690000000, 0.325092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.532112690000000, 0.325092560000000, 0.604512270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.770141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.770141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.229858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.229858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.270141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.270141630000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.729858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.729858370000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.076019640000000, 0.985746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.576019640000000, 0.985746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.423980360000000, 0.014253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.923980360000000, 0.014253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.076019640000000, 0.014253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.576019640000000, 0.014253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.423980360000000, 0.985746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.923980360000000, 0.985746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.326019640000000, 0.485746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 34 coordinates: [ 0.826019640000000, 0.485746580000000, 0.138876050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 35 coordinates: [ 0.173980360000000, 0.514253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 36 coordinates: [ 0.673980360000000, 0.514253420000000, 0.861123950000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 37 coordinates: [ 0.326019640000000, 0.514253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 38 coordinates: [ 0.826019640000000, 0.514253420000000, 0.638876050000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 39 coordinates: [ 0.173980360000000, 0.485746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 40 coordinates: [ 0.673980360000000, 0.485746580000000, 0.361123950000000 ] mass: 28.085500 reduced_to: 31 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.407289300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.407289300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.325246125000000, 0.879193080000000, 0.390880870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.825246125000000, 0.879193080000000, 0.390880870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.385761235000000, 0.138807540000000, 0.307092080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.885761235000000, 0.138807540000000, 0.307092080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.174753875000000, 0.120806920000000, 0.609119130000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.674753875000000, 0.120806920000000, 0.609119130000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.325246125000000, 0.120806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.825246125000000, 0.120806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.174753875000000, 0.879193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.674753875000000, 0.879193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.114238765000000, 0.861192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.614238765000000, 0.861192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.385761235000000, 0.861192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.885761235000000, 0.861192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.114238765000000, 0.138807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.614238765000000, 0.138807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.592710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.592710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - 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symbol: O # 72 coordinates: [ 0.924753875000000, 0.620806920000000, 0.609119130000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 73 coordinates: [ 0.075246125000000, 0.620806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.575246125000000, 0.620806920000000, 0.890880870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.424753875000000, 0.379193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.924753875000000, 0.379193080000000, 0.109119130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.364238765000000, 0.361192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.864238765000000, 0.361192460000000, 0.692907920000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.135761235000000, 0.361192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.635761235000000, 0.361192460000000, 0.807092080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.364238765000000, 0.638807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.864238765000000, 0.638807540000000, 0.192907920000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.092710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.092710700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 63displacements:- atom: 1 displacement: [ 0.0099999746512068, 0.0000000000000000, -0.0000225161102507 ] forces: - 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