# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b167172b-a348-45a6-a999-6cedd6ac09c3/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 Mg2SnO4 / Imma (74) / materials id 34022](https://mdr.nims.go.jp/datasets/658fd62f-17a6-4029-9d54-adb85aecfa47) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.117800510000000, 3.030353040000000, 4.311707455000000 ] # a - [ 3.117800510000000, -3.030353040000000, 4.311707455000000 ] # b - [ 3.117800510000000, 3.030353040000000, -4.311707455000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.637949320000000, 0.387949320000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.362050680000000, 0.612050680000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: O # 5 coordinates: [ 0.238150630000000, 0.753780460000000, 0.484370170000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.235925320000000, 0.754392050000000, 0.018466730000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.769410290000000, 0.753780460000000, 0.015629830000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.235925320000000, 0.217458590000000, 0.481533270000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.764074680000000, 0.782541410000000, 0.518466730000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.764074680000000, 0.245607950000000, 0.981533270000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.230589710000000, 0.246219540000000, 0.984370170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.761849370000000, 0.246219540000000, 0.515629830000000 ] mass: 15.999400 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.164997277016938, 0.115963340560173 ] # a* - [ 0.160369465075237, 0.000000000000000, 0.115963340560173 ] # b* - [ 0.160369465075237, 0.164997277016938, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.235601020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.060706080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.623414909999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.887949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.112050680000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.387949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.612050680000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.984370170000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.268466730000000, 0.750000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.515629830000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.731533270000000, 0.750000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.268466730000000, 0.250000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.731533270000000, 0.250000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.484370170000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.015629830000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.484370170000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.768466730000000, 0.250000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.015629830000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.231533270000000, 0.250000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.768466730000000, 0.750000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.231533270000000, 0.750000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.984370170000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.515629830000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sn # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 26supercell: lattice: - [ 12.471202040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.121412160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.623414909999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.375000000000000, 0.887949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.375000000000000, 0.887949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.875000000000000, 0.887949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.875000000000000, 0.887949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.250000000000000, 0.125000000000000, 0.112050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.125000000000000, 0.112050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.250000000000000, 0.625000000000000, 0.112050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.625000000000000, 0.112050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.125000000000000, 0.387949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.125000000000000, 0.387949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.625000000000000, 0.387949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.625000000000000, 0.387949320000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.375000000000000, 0.612050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.375000000000000, 0.612050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.875000000000000, 0.612050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.875000000000000, 0.612050680000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.492185085000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.492185085000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.992185085000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.992185085000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.134233365000000, 0.375000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.634233365000000, 0.375000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.134233365000000, 0.875000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.634233365000000, 0.875000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.257814915000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.257814915000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.757814915000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.757814915000000, 0.253780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.365766635000000, 0.375000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.865766635000000, 0.375000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.365766635000000, 0.875000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.865766635000000, 0.875000000000000, 0.485925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.134233365000000, 0.125000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.634233365000000, 0.125000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.134233365000000, 0.625000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.634233365000000, 0.625000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.365766635000000, 0.125000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.865766635000000, 0.125000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.365766635000000, 0.625000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.865766635000000, 0.625000000000000, 0.514074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.242185085000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.242185085000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.742185085000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.742185085000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.007814915000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.007814915000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.507814915000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.507814915000000, 0.746219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.242185085000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.242185085000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.742185085000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.742185085000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.384233365000000, 0.125000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.884233365000000, 0.125000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.384233365000000, 0.625000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.884233365000000, 0.625000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.007814915000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.007814915000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.507814915000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.507814915000000, 0.753780460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.115766635000000, 0.125000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.615766635000000, 0.125000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.115766635000000, 0.625000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.615766635000000, 0.625000000000000, 0.985925320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.384233365000000, 0.375000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.884233365000000, 0.375000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.384233365000000, 0.875000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.884233365000000, 0.875000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.115766635000000, 0.375000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.615766635000000, 0.375000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.115766635000000, 0.875000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.615766635000000, 0.875000000000000, 0.014074680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.492185085000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.492185085000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.992185085000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.992185085000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.257814915000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.257814915000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.757814915000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.757814915000000, 0.246219540000000 ] mass: 15.999400 reduced_to: 61 - symbol: Sn # 97 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 104 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 105 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 110 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 111 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 112 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 101born_effective_charge:- # 1 (Mg) - [ 1.898736610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.305479310000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.151735630000000 ]- # 2 (Mg) - [ 1.898736610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.305479310000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.151735630000000 ]- # 3 (Mg) - [ 1.922207710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.004985480000000, 0.470751150000000 ] - [ -0.000000000000000, 0.605615370000000, 1.931686830000000 ]- # 4 (Mg) - [ 1.922207710000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.004985480000000, -0.470751150000000 ] - [ 0.000000000000000, -0.605615370000000, 1.931686830000000 ]- # 5 (O) - [ -2.241182740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.980525170000000, 0.101563890000000 ] - [ -0.000000000000000, 0.084254940000000, -1.692917350000000 ]- # 6 (O) - [ -1.866610390000000, 0.000000000000000, 0.065187220000000 ] - 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