# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bdf9f97-1964-4f4e-88b6-2fbde1990aee/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 Tb2SrO4 / Pnma (62) / materials id 18042](https://mdr.nims.go.jp/datasets/a94f7ebe-7702-4760-a24b-0cdbf23d4f87) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.992934079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.416742750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.892308209999999 ] # c points: - symbol: O # 1 coordinates: [ 0.072281900000000, 0.750000000000000, 0.920937620000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.927718100000000, 0.250000000000000, 0.079062380000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.572281900000000, 0.750000000000000, 0.579062380000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.427718100000000, 0.250000000000000, 0.420937620000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.989135770000000, 0.750000000000000, 0.283515370000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.010864230000000, 0.250000000000000, 0.716484630000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.489135770000000, 0.750000000000000, 0.216484630000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.510864230000000, 0.250000000000000, 0.783515370000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.371147680000000, 0.750000000000000, 0.981811400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.628852320000000, 0.250000000000000, 0.018188600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.871147680000000, 0.750000000000000, 0.518188600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.128852320000000, 0.250000000000000, 0.481811400000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.213735160000000, 0.250000000000000, 0.178024500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.786264840000000, 0.750000000000000, 0.821975500000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.713735160000000, 0.250000000000000, 0.321975500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.286264840000000, 0.750000000000000, 0.678024500000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.750701400000000, 0.250000000000000, 0.649458390000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.249298600000000, 0.750000000000000, 0.350541610000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.250701400000000, 0.250000000000000, 0.850541610000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.749298600000000, 0.750000000000000, 0.149458390000000 ] mass: 87.620000 - symbol: Tb # 21 coordinates: [ 0.074756900000000, 0.750000000000000, 0.611885240000000 ] mass: 158.925350 - symbol: Tb # 22 coordinates: [ 0.925243100000000, 0.250000000000000, 0.388114760000000 ] mass: 158.925350 - symbol: Tb # 23 coordinates: [ 0.574756900000000, 0.750000000000000, 0.888114760000000 ] mass: 158.925350 - symbol: Tb # 24 coordinates: [ 0.425243100000000, 0.250000000000000, 0.111885240000000 ] mass: 158.925350 - symbol: Tb # 25 coordinates: [ 0.418397940000000, 0.250000000000000, 0.610872050000000 ] mass: 158.925350 - symbol: Tb # 26 coordinates: [ 0.581602060000000, 0.750000000000000, 0.389127950000000 ] mass: 158.925350 - symbol: Tb # 27 coordinates: [ 0.918397940000000, 0.250000000000000, 0.889127950000000 ] mass: 158.925350 - symbol: Tb # 28 coordinates: [ 0.081602060000000, 0.750000000000000, 0.110872050000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.100070709162529, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.292676409425322, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084087965291643 ] # c*unit_cell: lattice: - [ 9.992934079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.416742750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.892308209999999 ] # c points: - symbol: O # 1 coordinates: [ 0.072281900000000, 0.750000000000000, 0.920937620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.927718100000000, 0.250000000000000, 0.079062380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.572281900000000, 0.750000000000000, 0.579062380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.427718100000000, 0.250000000000000, 0.420937620000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.989135770000000, 0.750000000000000, 0.283515370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.010864230000000, 0.250000000000000, 0.716484630000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.489135770000000, 0.750000000000000, 0.216484630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.510864230000000, 0.250000000000000, 0.783515370000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.371147680000000, 0.750000000000000, 0.981811400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.628852320000000, 0.250000000000000, 0.018188600000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.871147680000000, 0.750000000000000, 0.518188600000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.128852320000000, 0.250000000000000, 0.481811400000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.213735160000000, 0.250000000000000, 0.178024500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.786264840000000, 0.750000000000000, 0.821975500000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.713735160000000, 0.250000000000000, 0.321975500000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.286264840000000, 0.750000000000000, 0.678024500000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.750701400000000, 0.250000000000000, 0.649458390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.249298600000000, 0.750000000000000, 0.350541610000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.250701400000000, 0.250000000000000, 0.850541610000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.749298600000000, 0.750000000000000, 0.149458390000000 ] mass: 87.620000 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.074756900000000, 0.750000000000000, 0.611885240000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.925243100000000, 0.250000000000000, 0.388114760000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.574756900000000, 0.750000000000000, 0.888114760000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.425243100000000, 0.250000000000000, 0.111885240000000 ] mass: 158.925350 reduced_to: 24 - symbol: Tb # 25 coordinates: [ 0.418397940000000, 0.250000000000000, 0.610872050000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.581602060000000, 0.750000000000000, 0.389127950000000 ] mass: 158.925350 reduced_to: 26 - symbol: Tb # 27 coordinates: [ 0.918397940000000, 0.250000000000000, 0.889127950000000 ] mass: 158.925350 reduced_to: 27 - symbol: Tb # 28 coordinates: [ 0.081602060000000, 0.750000000000000, 0.110872050000000 ] mass: 158.925350 reduced_to: 28supercell: lattice: - [ 9.992934079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.250228249999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.892308209999999 ] # c points: - symbol: O # 1 coordinates: [ 0.072281900000000, 0.250000000000000, 0.920937620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.072281900000000, 0.583333333333333, 0.920937620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.072281900000000, 0.916666666666667, 0.920937620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.927718100000000, 0.083333333333333, 0.079062380000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.927718100000000, 0.416666666666667, 0.079062380000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 6 coordinates: [ 0.927718100000000, 0.750000000000000, 0.079062380000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.572281900000000, 0.250000000000000, 0.579062380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.572281900000000, 0.583333333333333, 0.579062380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.572281900000000, 0.916666666666667, 0.579062380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.427718100000000, 0.083333333333333, 0.420937620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.427718100000000, 0.416666666666667, 0.420937620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.427718100000000, 0.750000000000000, 0.420937620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.989135770000000, 0.250000000000000, 0.283515370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.989135770000000, 0.583333333333333, 0.283515370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.989135770000000, 0.916666666666667, 0.283515370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.010864230000000, 0.083333333333333, 0.716484630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.010864230000000, 0.416666666666667, 0.716484630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.010864230000000, 0.750000000000000, 0.716484630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.489135770000000, 0.250000000000000, 0.216484630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.489135770000000, 0.583333333333333, 0.216484630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.489135770000000, 0.916666666666667, 0.216484630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.510864230000000, 0.083333333333333, 0.783515370000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.510864230000000, 0.416666666666667, 0.783515370000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.510864230000000, 0.750000000000000, 0.783515370000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.371147680000000, 0.250000000000000, 0.981811400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.371147680000000, 0.583333333333333, 0.981811400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.371147680000000, 0.916666666666667, 0.981811400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.628852320000000, 0.083333333333333, 0.018188600000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.628852320000000, 0.416666666666667, 0.018188600000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.628852320000000, 0.750000000000000, 0.018188600000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.871147680000000, 0.250000000000000, 0.518188600000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.871147680000000, 0.583333333333333, 0.518188600000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.871147680000000, 0.916666666666667, 0.518188600000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.128852320000000, 0.083333333333333, 0.481811400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.128852320000000, 0.416666666666667, 0.481811400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.128852320000000, 0.750000000000000, 0.481811400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.213735160000000, 0.083333333333333, 0.178024500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.213735160000000, 0.416666666666667, 0.178024500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.213735160000000, 0.750000000000000, 0.178024500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.786264840000000, 0.250000000000000, 0.821975500000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.786264840000000, 0.583333333333333, 0.821975500000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.786264840000000, 0.916666666666667, 0.821975500000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.713735160000000, 0.083333333333333, 0.321975500000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.713735160000000, 0.416666666666667, 0.321975500000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.713735160000000, 0.750000000000000, 0.321975500000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.286264840000000, 0.250000000000000, 0.678024500000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.286264840000000, 0.583333333333333, 0.678024500000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.286264840000000, 0.916666666666667, 0.678024500000000 ] mass: 15.999400 reduced_to: 46 - symbol: Sr # 49 coordinates: [ 0.750701400000000, 0.083333333333333, 0.649458390000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.750701400000000, 0.416666666666667, 0.649458390000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.750701400000000, 0.750000000000000, 0.649458390000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.249298600000000, 0.250000000000000, 0.350541610000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.249298600000000, 0.583333333333333, 0.350541610000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 54 coordinates: [ 0.249298600000000, 0.916666666666667, 0.350541610000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 55 coordinates: [ 0.250701400000000, 0.083333333333333, 0.850541610000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.250701400000000, 0.416666666666667, 0.850541610000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.250701400000000, 0.750000000000000, 0.850541610000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.749298600000000, 0.250000000000000, 0.149458390000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.749298600000000, 0.583333333333333, 0.149458390000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 60 coordinates: [ 0.749298600000000, 0.916666666666667, 0.149458390000000 ] mass: 87.620000 reduced_to: 58 - symbol: Tb # 61 coordinates: [ 0.074756900000000, 0.250000000000000, 0.611885240000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 62 coordinates: [ 0.074756900000000, 0.583333333333333, 0.611885240000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 63 coordinates: [ 0.074756900000000, 0.916666666666667, 0.611885240000000 ] mass: 158.925350 reduced_to: 61 - symbol: Tb # 64 coordinates: [ 0.925243100000000, 0.083333333333333, 0.388114760000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 65 coordinates: [ 0.925243100000000, 0.416666666666667, 0.388114760000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 66 coordinates: [ 0.925243100000000, 0.750000000000000, 0.388114760000000 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 67 coordinates: [ 0.574756900000000, 0.250000000000000, 0.888114760000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 68 coordinates: [ 0.574756900000000, 0.583333333333333, 0.888114760000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 69 coordinates: [ 0.574756900000000, 0.916666666666667, 0.888114760000000 ] mass: 158.925350 reduced_to: 67 - symbol: Tb # 70 coordinates: [ 0.425243100000000, 0.083333333333333, 0.111885240000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 71 coordinates: [ 0.425243100000000, 0.416666666666667, 0.111885240000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 72 coordinates: [ 0.425243100000000, 0.750000000000000, 0.111885240000000 ] mass: 158.925350 reduced_to: 70 - symbol: Tb # 73 coordinates: [ 0.418397940000000, 0.083333333333333, 0.610872050000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.418397940000000, 0.416666666666667, 0.610872050000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.418397940000000, 0.750000000000000, 0.610872050000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.581602060000000, 0.250000000000000, 0.389127950000000 ] mass: 158.925350 reduced_to: 76 - symbol: Tb # 77 coordinates: [ 0.581602060000000, 0.583333333333333, 0.389127950000000 ] mass: 158.925350 reduced_to: 76 - symbol: Tb # 78 coordinates: [ 0.581602060000000, 0.916666666666667, 0.389127950000000 ] mass: 158.925350 reduced_to: 76 - symbol: Tb # 79 coordinates: [ 0.918397940000000, 0.083333333333333, 0.889127950000000 ] mass: 158.925350 reduced_to: 79 - symbol: Tb # 80 coordinates: [ 0.918397940000000, 0.416666666666667, 0.889127950000000 ] mass: 158.925350 reduced_to: 79 - symbol: Tb # 81 coordinates: [ 0.918397940000000, 0.750000000000000, 0.889127950000000 ] mass: 158.925350 reduced_to: 79 - symbol: Tb # 82 coordinates: [ 0.081602060000000, 0.250000000000000, 0.110872050000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 83 coordinates: [ 0.081602060000000, 0.583333333333333, 0.110872050000000 ] mass: 158.925350 reduced_to: 82 - symbol: Tb # 84 coordinates: [ 0.081602060000000, 0.916666666666667, 0.110872050000000 ] mass: 158.925350 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.369230800000000, 0.000000000000000, -0.028724530000000 ] - [ 0.000000000000000, -2.709938460000000, 0.000000000000000 ] - [ -0.133953030000000, 0.000000000000000, -2.477131670000000 ]- # 2 (O) - [ -2.369230800000000, 0.000000000000000, -0.028724530000000 ] - [ 0.000000000000000, -2.709938460000000, 0.000000000000000 ] - [ -0.133953030000000, 0.000000000000000, -2.477131670000000 ]- # 3 (O) - [ -2.369230800000000, 0.000000000000000, 0.028724530000000 ] - [ 0.000000000000000, -2.709938460000000, 0.000000000000000 ] - [ 0.133953030000000, 0.000000000000000, -2.477131670000000 ]- # 4 (O) - [ -2.369230800000000, 0.000000000000000, 0.028724530000000 ] - [ 0.000000000000000, -2.709938460000000, 0.000000000000000 ] - [ 0.133953030000000, 0.000000000000000, -2.477131670000000 ]- # 5 (O) - [ -1.986623480000000, 0.000000000000000, 0.438663180000000 ] - [ 0.000000000000000, -2.671623590000000, 0.000000000000000 ] - [ 0.596495290000000, 0.000000000000000, -3.066734310000001 ]- # 6 (O) - [ -1.986623480000000, 0.000000000000000, 0.438663180000000 ] - [ 0.000000000000000, -2.671623590000000, 0.000000000000000 ] - [ 0.596495290000000, 0.000000000000000, -3.066734310000001 ]- # 7 (O) - [ -1.986623480000000, 0.000000000000000, -0.438663180000000 ] - [ 0.000000000000000, -2.671623590000000, 0.000000000000000 ] - [ -0.596495290000000, 0.000000000000000, -3.066734310000001 ]- # 8 (O) - [ -1.986623480000000, 0.000000000000000, -0.438663180000000 ] - [ 0.000000000000000, -2.671623590000000, 0.000000000000000 ] - [ -0.596495290000000, 0.000000000000000, -3.066734310000001 ]- # 9 (O) - [ -2.394192640000000, 0.000000000000000, -0.007480700000000 ] - [ 0.000000000000000, -2.640444850000000, 0.000000000000000 ] - [ 0.038832160000000, 0.000000000000000, -2.517067220000000 ]- # 10 (O) - [ -2.394192640000000, 0.000000000000000, -0.007480700000000 ] - [ 0.000000000000000, -2.640444850000000, 0.000000000000000 ] - 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[ 0.057991040000000, 0.000000000000000, -2.072584580000000 ]- # 16 (O) - [ -2.915540430000000, 0.000000000000000, 0.045479760000000 ] - [ 0.000000000000000, -2.698956170000000, 0.000000000000000 ] - [ 0.057991040000000, 0.000000000000000, -2.072584580000000 ]- # 17 (Sr) - [ 2.618269330000000, 0.000000000000000, -0.057322710000000 ] - [ 0.000000000000000, 2.398693330000000, 0.000000000000000 ] - [ -0.026328160000000, 0.000000000000000, 2.481267630000000 ]- # 18 (Sr) - [ 2.618269330000000, 0.000000000000000, -0.057322710000000 ] - [ 0.000000000000000, 2.398693330000000, 0.000000000000000 ] - [ -0.026328160000000, 0.000000000000000, 2.481267630000000 ]- # 19 (Sr) - [ 2.618269330000000, 0.000000000000000, 0.057322710000000 ] - [ 0.000000000000000, 2.398693330000000, 0.000000000000000 ] - [ 0.026328160000000, 0.000000000000000, 2.481267630000000 ]- # 20 (Sr) - [ 2.618269330000000, 0.000000000000000, 0.057322710000000 ] - [ 0.000000000000000, 2.398693330000000, 0.000000000000000 ] - [ 0.026328160000000, 0.000000000000000, 2.481267630000000 ]- # 21 (Tb) - 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