# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1ae70a9-3b93-447f-b247-ebb62a8d641d/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 Sr2Li3TaN4 / Pnnm (58) / materials id 541569](https://mdr.nims.go.jp/datasets/45f6954d-a02c-4c8d-accf-46bdcd0da513) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.645825840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.918391570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951501850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.019835370000000, 0.365237110000000, 0.238573150000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.980164630000000, 0.634762890000000, 0.238573150000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.519835370000000, 0.134762890000000, 0.261426850000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.480164630000000, 0.865237110000000, 0.261426850000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.980164630000000, 0.634762890000000, 0.761426850000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.019835370000000, 0.365237110000000, 0.761426850000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.480164630000000, 0.865237110000000, 0.738573150000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.519835370000000, 0.134762890000000, 0.738573150000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.205000570000000, 0.422185060000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.794999430000000, 0.577814940000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.705000570000000, 0.077814940000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.294999430000000, 0.922185060000000, 0.500000000000000 ] mass: 6.941000 - symbol: N # 13 coordinates: [ 0.302089260000000, 0.018433610000000, 0.235406270000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.697910740000000, 0.981566390000000, 0.235406270000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.802089260000000, 0.481566390000000, 0.264593730000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.197910740000000, 0.518433610000000, 0.264593730000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.697910740000000, 0.981566390000000, 0.764593730000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.302089260000000, 0.018433610000000, 0.764593730000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.197910740000000, 0.518433610000000, 0.735406270000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.802089260000000, 0.481566390000000, 0.735406270000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.073413610000000, 0.221018380000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.926586390000000, 0.778981620000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.573413610000000, 0.278981620000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.426586390000000, 0.721018380000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.453924610000000, 0.283743850000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.546075390000000, 0.716256150000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.953924610000000, 0.216256150000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.046075390000000, 0.783743850000000, 0.500000000000000 ] mass: 14.006700 - symbol: Sr # 29 coordinates: [ 0.240566730000000, 0.752668230000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 30 coordinates: [ 0.759433270000000, 0.247331770000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 31 coordinates: [ 0.740566730000000, 0.747331770000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 32 coordinates: [ 0.259433270000000, 0.252668230000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.260376990000000 ] mass: 87.620000 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239623010000000 ] mass: 87.620000 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739623010000000 ] mass: 87.620000 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760376990000000 ] mass: 87.620000 - symbol: Ta # 37 coordinates: [ 0.285850850000000, 0.137165500000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 38 coordinates: [ 0.714149150000000, 0.862834500000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 39 coordinates: [ 0.785850850000000, 0.362834500000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 40 coordinates: [ 0.214149150000000, 0.637165500000000, 0.500000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.115662750847176, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112127841904120, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143853806210236 ] # c*unit_cell: lattice: - [ 8.645825840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.918391570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951501850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.019835370000000, 0.365237110000000, 0.238573150000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.980164630000000, 0.634762890000000, 0.238573150000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.519835370000000, 0.134762890000000, 0.261426850000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.480164630000000, 0.865237110000000, 0.261426850000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.980164630000000, 0.634762890000000, 0.761426850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.019835370000000, 0.365237110000000, 0.761426850000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.480164630000000, 0.865237110000000, 0.738573150000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.519835370000000, 0.134762890000000, 0.738573150000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.205000570000000, 0.422185060000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.794999430000000, 0.577814940000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.705000570000000, 0.077814940000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.294999430000000, 0.922185060000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.302089260000000, 0.018433610000000, 0.235406270000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.697910740000000, 0.981566390000000, 0.235406270000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.802089260000000, 0.481566390000000, 0.264593730000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.197910740000000, 0.518433610000000, 0.264593730000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.697910740000000, 0.981566390000000, 0.764593730000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.302089260000000, 0.018433610000000, 0.764593730000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.197910740000000, 0.518433610000000, 0.735406270000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.802089260000000, 0.481566390000000, 0.735406270000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.073413610000000, 0.221018380000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.926586390000000, 0.778981620000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.573413610000000, 0.278981620000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.426586390000000, 0.721018380000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.453924610000000, 0.283743850000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.546075390000000, 0.716256150000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.953924610000000, 0.216256150000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.046075390000000, 0.783743850000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.240566730000000, 0.752668230000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.759433270000000, 0.247331770000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.740566730000000, 0.747331770000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.259433270000000, 0.252668230000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.260376990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239623010000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739623010000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760376990000000 ] mass: 87.620000 reduced_to: 36 - symbol: Ta # 37 coordinates: [ 0.285850850000000, 0.137165500000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 37 - symbol: Ta # 38 coordinates: [ 0.714149150000000, 0.862834500000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 38 - symbol: Ta # 39 coordinates: [ 0.785850850000000, 0.362834500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 39 - symbol: Ta # 40 coordinates: [ 0.214149150000000, 0.637165500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 40supercell: lattice: - [ 8.645825840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.918391570000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.903003699999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.019835370000000, 0.365237110000000, 0.119286575000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.019835370000000, 0.365237110000000, 0.619286575000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.980164630000000, 0.634762890000000, 0.119286575000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.980164630000000, 0.634762890000000, 0.619286575000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.519835370000000, 0.134762890000000, 0.130713425000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.519835370000000, 0.134762890000000, 0.630713425000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.480164630000000, 0.865237110000000, 0.130713425000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.480164630000000, 0.865237110000000, 0.630713425000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.980164630000000, 0.634762890000000, 0.380713425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.980164630000000, 0.634762890000000, 0.880713425000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.019835370000000, 0.365237110000000, 0.380713425000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.019835370000000, 0.365237110000000, 0.880713425000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.480164630000000, 0.865237110000000, 0.369286575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.480164630000000, 0.865237110000000, 0.869286575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.519835370000000, 0.134762890000000, 0.369286575000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.519835370000000, 0.134762890000000, 0.869286575000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.205000570000000, 0.422185060000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.205000570000000, 0.422185060000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.794999430000000, 0.577814940000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.794999430000000, 0.577814940000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.705000570000000, 0.077814940000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.705000570000000, 0.077814940000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.294999430000000, 0.922185060000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.294999430000000, 0.922185060000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.302089260000000, 0.018433610000000, 0.117703135000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.302089260000000, 0.018433610000000, 0.617703135000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.697910740000000, 0.981566390000000, 0.117703135000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.697910740000000, 0.981566390000000, 0.617703135000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.802089260000000, 0.481566390000000, 0.132296865000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.802089260000000, 0.481566390000000, 0.632296865000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.197910740000000, 0.518433610000000, 0.132296865000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.197910740000000, 0.518433610000000, 0.632296865000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.697910740000000, 0.981566390000000, 0.382296865000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.697910740000000, 0.981566390000000, 0.882296865000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.302089260000000, 0.018433610000000, 0.382296865000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.302089260000000, 0.018433610000000, 0.882296865000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.197910740000000, 0.518433610000000, 0.367703135000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.197910740000000, 0.518433610000000, 0.867703135000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.802089260000000, 0.481566390000000, 0.367703135000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.802089260000000, 0.481566390000000, 0.867703135000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.073413610000000, 0.221018380000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.073413610000000, 0.221018380000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.926586390000000, 0.778981620000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.926586390000000, 0.778981620000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.573413610000000, 0.278981620000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.573413610000000, 0.278981620000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.426586390000000, 0.721018380000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.426586390000000, 0.721018380000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.453924610000000, 0.283743850000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.453924610000000, 0.283743850000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.546075390000000, 0.716256150000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.546075390000000, 0.716256150000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.953924610000000, 0.216256150000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.953924610000000, 0.216256150000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.046075390000000, 0.783743850000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.046075390000000, 0.783743850000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.240566730000000, 0.752668230000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.240566730000000, 0.752668230000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.759433270000000, 0.247331770000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.759433270000000, 0.247331770000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 61 coordinates: [ 0.740566730000000, 0.747331770000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.740566730000000, 0.747331770000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.259433270000000, 0.252668230000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.259433270000000, 0.252668230000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.130188495000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.630188495000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.500000000000000, 0.500000000000000, 0.119811505000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.619811505000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369811505000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.869811505000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.380188495000000 ] mass: 87.620000 reduced_to: 71 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.880188495000000 ] mass: 87.620000 reduced_to: 71 - symbol: Ta # 73 coordinates: [ 0.285850850000000, 0.137165500000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.285850850000000, 0.137165500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.714149150000000, 0.862834500000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 75 - symbol: Ta # 76 coordinates: [ 0.714149150000000, 0.862834500000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 75 - symbol: Ta # 77 coordinates: [ 0.785850850000000, 0.362834500000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.785850850000000, 0.362834500000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.214149150000000, 0.637165500000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 79 - 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