# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f2e2b21-aad7-4e59-a3cb-f0d2c6029c73/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 CsErZnSe3 / Cmcm (63) / materials id 7155](https://mdr.nims.go.jp/datasets/3c8e1894-ce3e-491a-912a-1bb0949a3ab5) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.037655399999999, -7.900594420000000, 0.000000000000000 ] # a - [ 2.037655399999999, 7.900594420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.723802709999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.962509040000000, 0.037490960000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.037490960000000, 0.962509040000000, 0.750000000000000 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.557163330000000, 0.442836670000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.442836670000000, 0.557163330000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.117554270000000, 0.882445730000000, 0.942764630000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.882445730000000, 0.117554270000000, 0.057235370000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.882445730000000, 0.117554270000000, 0.442764630000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.117554270000000, 0.882445730000000, 0.557235370000000 ] mass: 78.960000 - symbol: Cs # 9 coordinates: [ 0.243888670000000, 0.756111330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.756111330000000, 0.243888670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Er # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.245380057884174, -0.063286377381210, 0.000000000000000 ] # a* - [ 0.245380057884174, 0.063286377381210, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093250503300242 ] # c*unit_cell: lattice: - [ 4.075310800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.801188840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.723802709999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.037490960000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.462509040000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.537490960000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.962509040000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.442836670000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.057163330000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.382445730000000, 0.942764630000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.117554270000000, 0.057235370000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.117554270000000, 0.442764630000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.382445730000000, 0.557235370000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.942836670000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.557163330000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.882445730000000, 0.942764630000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.617554270000000, 0.057235370000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.617554270000000, 0.442764630000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.882445730000000, 0.557235370000000 ] mass: 78.960000 reduced_to: 10 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.256111330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.243888670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.756111330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.743888670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Er # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 22supercell: lattice: - [ 12.225932399999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.801188840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.447605419999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.037490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333333333333, 0.037490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.666666666666667, 0.037490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.037490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.333333333333333, 0.037490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.666666666666667, 0.037490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.166666666666667, 0.462509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.462509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.833333333333333, 0.462509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 10 coordinates: [ 0.166666666666667, 0.462509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.462509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 12 coordinates: [ 0.833333333333333, 0.462509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 13 coordinates: [ 0.166666666666667, 0.537490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.537490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.833333333333333, 0.537490960000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.166666666666667, 0.537490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.537490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.833333333333333, 0.537490960000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.962509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.333333333333333, 0.962509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 21 coordinates: [ 0.666666666666667, 0.962509040000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.962509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 23 coordinates: [ 0.333333333333333, 0.962509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.962509040000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.442836670000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.333333333333333, 0.442836670000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.666666666666667, 0.442836670000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.442836670000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.442836670000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.442836670000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.166666666666667, 0.057163330000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.057163330000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.833333333333333, 0.057163330000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.166666666666667, 0.057163330000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.057163330000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.833333333333333, 0.057163330000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.166666666666667, 0.382445730000000, 0.471382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.382445730000000, 0.471382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.833333333333333, 0.382445730000000, 0.471382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.166666666666667, 0.382445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.382445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.833333333333333, 0.382445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.117554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.117554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.117554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.117554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.117554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.117554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.117554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.117554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.117554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.117554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.117554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.117554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.382445730000000, 0.278617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.382445730000000, 0.278617685000000 ] mass: 78.960000 reduced_to: 55 - 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symbol: Se # 75 coordinates: [ 0.666666666666667, 0.882445730000000, 0.471382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.882445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.882445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.882445730000000, 0.971382315000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.617554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.617554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.617554270000000, 0.028617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.617554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.617554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.617554270000000, 0.528617685000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.617554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.617554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.617554270000000, 0.221382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.617554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.617554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.617554270000000, 0.721382315000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.882445730000000, 0.278617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.882445730000000, 0.278617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.882445730000000, 0.278617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.882445730000000, 0.778617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.882445730000000, 0.778617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.882445730000000, 0.778617685000000 ] mass: 78.960000 reduced_to: 55 - symbol: Cs # 97 coordinates: [ 0.166666666666667, 0.256111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.256111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.833333333333333, 0.256111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.166666666666667, 0.256111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.500000000000000, 0.256111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.833333333333333, 0.256111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.243888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.243888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.243888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.243888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.243888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.243888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.756111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.333333333333333, 0.756111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.666666666666667, 0.756111330000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.000000000000000, 0.756111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.333333333333333, 0.756111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.666666666666667, 0.756111330000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.166666666666667, 0.743888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.743888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 117 coordinates: [ 0.833333333333333, 0.743888670000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 118 coordinates: [ 0.166666666666667, 0.743888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 119 coordinates: [ 0.500000000000000, 0.743888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 120 coordinates: [ 0.833333333333333, 0.743888670000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Er # 121 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 127 - 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