# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c90d82b-d7b8-4096-9d94-f0568ebe131c/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 SrPrCuSe3 / Pnma (62) / materials id 17660](https://mdr.nims.go.jp/datasets/218de389-1a99-494c-80c0-e0af54730659) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.942404529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.116098200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.327562120000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.733810950000000, 0.250000000000000, 0.722317260000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.266189050000000, 0.750000000000000, 0.277682740000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.233810950000000, 0.250000000000000, 0.777682740000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.766189050000000, 0.750000000000000, 0.222317260000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.603506550000000, 0.750000000000000, 0.097360910000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.396493450000000, 0.250000000000000, 0.902639090000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.103506550000000, 0.750000000000000, 0.402639090000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.896493450000000, 0.250000000000000, 0.597360910000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.551696820000000, 0.250000000000000, 0.615149450000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.448303180000000, 0.750000000000000, 0.384850550000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.051696820000000, 0.250000000000000, 0.884850550000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.948303180000000, 0.750000000000000, 0.115149450000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.738325290000000, 0.750000000000000, 0.828651520000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.261674710000000, 0.250000000000000, 0.171348480000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.238325290000000, 0.750000000000000, 0.671348480000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.761674710000000, 0.250000000000000, 0.328651520000000 ] mass: 78.960000 - symbol: Sr # 17 coordinates: [ 0.714118740000000, 0.750000000000000, 0.498636990000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.285881260000000, 0.250000000000000, 0.501363010000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.214118740000000, 0.750000000000000, 0.001363010000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.785881260000000, 0.250000000000000, 0.998636990000000 ] mass: 87.620000 - symbol: Pr # 21 coordinates: [ 0.981267790000000, 0.750000000000000, 0.735412620000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.018732210000000, 0.250000000000000, 0.264587380000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.481267790000000, 0.750000000000000, 0.764587380000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.518732210000000, 0.250000000000000, 0.235412620000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.091387591937254, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.242948528293130, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075032477132434 ] # c*unit_cell: lattice: - [ 10.942404529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.116098200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.327562120000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.733810950000000, 0.250000000000000, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.266189050000000, 0.750000000000000, 0.277682740000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.233810950000000, 0.250000000000000, 0.777682740000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.766189050000000, 0.750000000000000, 0.222317260000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.603506550000000, 0.750000000000000, 0.097360910000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.396493450000000, 0.250000000000000, 0.902639090000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.103506550000000, 0.750000000000000, 0.402639090000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.896493450000000, 0.250000000000000, 0.597360910000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.551696820000000, 0.250000000000000, 0.615149450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.448303180000000, 0.750000000000000, 0.384850550000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.051696820000000, 0.250000000000000, 0.884850550000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.948303180000000, 0.750000000000000, 0.115149450000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.738325290000000, 0.750000000000000, 0.828651520000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.261674710000000, 0.250000000000000, 0.171348480000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.238325290000000, 0.750000000000000, 0.671348480000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.761674710000000, 0.250000000000000, 0.328651520000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.714118740000000, 0.750000000000000, 0.498636990000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.285881260000000, 0.250000000000000, 0.501363010000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.214118740000000, 0.750000000000000, 0.001363010000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.785881260000000, 0.250000000000000, 0.998636990000000 ] mass: 87.620000 reduced_to: 20 - symbol: Pr # 21 coordinates: [ 0.981267790000000, 0.750000000000000, 0.735412620000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.018732210000000, 0.250000000000000, 0.264587380000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.481267790000000, 0.750000000000000, 0.764587380000000 ] mass: 140.907650 reduced_to: 23 - symbol: Pr # 24 coordinates: [ 0.518732210000000, 0.250000000000000, 0.235412620000000 ] mass: 140.907650 reduced_to: 24supercell: lattice: - [ 21.884809059999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.348294599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.327562120000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.366905475000000, 0.083333333333333, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.866905475000000, 0.083333333333333, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.366905475000000, 0.416666666666667, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.866905475000000, 0.416666666666667, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.366905475000000, 0.750000000000000, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.866905475000000, 0.750000000000000, 0.722317260000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.133094525000000, 0.250000000000000, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.633094525000000, 0.250000000000000, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.133094525000000, 0.583333333333333, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.633094525000000, 0.583333333333333, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.133094525000000, 0.916666666666667, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.633094525000000, 0.916666666666667, 0.277682740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.116905475000000, 0.083333333333333, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.616905475000000, 0.083333333333333, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.116905475000000, 0.416666666666667, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.616905475000000, 0.416666666666667, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.116905475000000, 0.750000000000000, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.616905475000000, 0.750000000000000, 0.777682740000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.383094525000000, 0.250000000000000, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.883094525000000, 0.250000000000000, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.383094525000000, 0.583333333333333, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.883094525000000, 0.583333333333333, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.383094525000000, 0.916666666666667, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.883094525000000, 0.916666666666667, 0.222317260000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.301753275000000, 0.250000000000000, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.801753275000000, 0.250000000000000, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.301753275000000, 0.583333333333333, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.801753275000000, 0.583333333333333, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.301753275000000, 0.916666666666667, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.801753275000000, 0.916666666666667, 0.097360910000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.198246725000000, 0.083333333333333, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.698246725000000, 0.083333333333333, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.198246725000000, 0.416666666666667, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.698246725000000, 0.416666666666667, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.198246725000000, 0.750000000000000, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.698246725000000, 0.750000000000000, 0.902639090000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.051753275000000, 0.250000000000000, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.551753275000000, 0.250000000000000, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.051753275000000, 0.583333333333333, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.551753275000000, 0.583333333333333, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.051753275000000, 0.916666666666667, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.551753275000000, 0.916666666666667, 0.402639090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.448246725000000, 0.083333333333333, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.948246725000000, 0.083333333333333, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.448246725000000, 0.416666666666667, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.948246725000000, 0.416666666666667, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.448246725000000, 0.750000000000000, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.948246725000000, 0.750000000000000, 0.597360910000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.275848410000000, 0.083333333333333, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.775848410000000, 0.083333333333333, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.275848410000000, 0.416666666666667, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.775848410000000, 0.416666666666667, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.275848410000000, 0.750000000000000, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.775848410000000, 0.750000000000000, 0.615149450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.224151590000000, 0.250000000000000, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.724151590000000, 0.250000000000000, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.224151590000000, 0.583333333333333, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.724151590000000, 0.583333333333333, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.224151590000000, 0.916666666666667, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.724151590000000, 0.916666666666667, 0.384850550000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.025848410000000, 0.083333333333333, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.525848410000000, 0.083333333333333, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.025848410000000, 0.416666666666667, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.525848410000000, 0.416666666666667, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.025848410000000, 0.750000000000000, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.525848410000000, 0.750000000000000, 0.884850550000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.474151590000000, 0.250000000000000, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.974151590000000, 0.250000000000000, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.474151590000000, 0.583333333333333, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.974151590000000, 0.583333333333333, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.474151590000000, 0.916666666666667, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.974151590000000, 0.916666666666667, 0.115149450000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.369162645000000, 0.250000000000000, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.869162645000000, 0.250000000000000, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.369162645000000, 0.583333333333333, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.869162645000000, 0.583333333333333, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.369162645000000, 0.916666666666667, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.869162645000000, 0.916666666666667, 0.828651520000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.130837355000000, 0.083333333333333, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.630837355000000, 0.083333333333333, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.130837355000000, 0.416666666666667, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.630837355000000, 0.416666666666667, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.130837355000000, 0.750000000000000, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.630837355000000, 0.750000000000000, 0.171348480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.119162645000000, 0.250000000000000, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.619162645000000, 0.250000000000000, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.119162645000000, 0.583333333333333, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.619162645000000, 0.583333333333333, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.119162645000000, 0.916666666666667, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.619162645000000, 0.916666666666667, 0.671348480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.380837355000000, 0.083333333333333, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.880837355000000, 0.083333333333333, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.380837355000000, 0.416666666666667, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.880837355000000, 0.416666666666667, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.380837355000000, 0.750000000000000, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.880837355000000, 0.750000000000000, 0.328651520000000 ] mass: 78.960000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.357059370000000, 0.250000000000000, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.857059370000000, 0.250000000000000, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.357059370000000, 0.583333333333333, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.857059370000000, 0.583333333333333, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.357059370000000, 0.916666666666667, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.857059370000000, 0.916666666666667, 0.498636990000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.142940630000000, 0.083333333333333, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 104 coordinates: [ 0.642940630000000, 0.083333333333333, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 105 coordinates: [ 0.142940630000000, 0.416666666666667, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 106 coordinates: [ 0.642940630000000, 0.416666666666667, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 107 coordinates: [ 0.142940630000000, 0.750000000000000, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 108 coordinates: [ 0.642940630000000, 0.750000000000000, 0.501363010000000 ] mass: 87.620000 reduced_to: 103 - symbol: Sr # 109 coordinates: [ 0.107059370000000, 0.250000000000000, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.607059370000000, 0.250000000000000, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.107059370000000, 0.583333333333333, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.607059370000000, 0.583333333333333, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.107059370000000, 0.916666666666667, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.607059370000000, 0.916666666666667, 0.001363010000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.392940630000000, 0.083333333333333, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 116 coordinates: [ 0.892940630000000, 0.083333333333333, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 117 coordinates: [ 0.392940630000000, 0.416666666666667, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 118 coordinates: [ 0.892940630000000, 0.416666666666667, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 119 coordinates: [ 0.392940630000000, 0.750000000000000, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Sr # 120 coordinates: [ 0.892940630000000, 0.750000000000000, 0.998636990000000 ] mass: 87.620000 reduced_to: 115 - symbol: Pr # 121 coordinates: [ 0.490633895000000, 0.250000000000000, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.990633895000000, 0.250000000000000, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.490633895000000, 0.583333333333333, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.990633895000000, 0.583333333333333, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.490633895000000, 0.916666666666667, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.990633895000000, 0.916666666666667, 0.735412620000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.009366105000000, 0.083333333333333, 0.264587380000000 ] mass: 140.907650 reduced_to: 127 - 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symbol: Pr # 144 coordinates: [ 0.759366105000000, 0.750000000000000, 0.235412620000000 ] mass: 140.907650 reduced_to: 139born_effective_charge:- # 1 (Cu) - [ 0.219096110000000, 0.000000000000000, 0.065777100000000 ] - [ 0.000000000000000, 0.637613300000000, 0.000000000000000 ] - [ 0.069018170000000, 0.000000000000000, 0.425316250000000 ]- # 2 (Cu) - [ 0.219096110000000, 0.000000000000000, 0.065777100000000 ] - [ 0.000000000000000, 0.637613300000000, 0.000000000000000 ] - [ 0.069018170000000, 0.000000000000000, 0.425316250000000 ]- # 3 (Cu) - [ 0.219096110000000, 0.000000000000000, -0.065777100000000 ] - [ 0.000000000000000, 0.637613300000000, 0.000000000000000 ] - [ -0.069018170000000, 0.000000000000000, 0.425316250000000 ]- # 4 (Cu) - [ 0.219096110000000, 0.000000000000000, -0.065777100000000 ] - [ 0.000000000000000, 0.637613300000000, 0.000000000000000 ] - [ -0.069018170000000, 0.000000000000000, 0.425316250000000 ]- # 5 (Se) - [ -2.076143250000000, 0.000000000000000, 0.609309480000000 ] - [ 0.000000000000000, -3.105651130000000, 0.000000000000000 ] - [ 0.474013330000000, 0.000000000000000, -2.077923750000000 ]- # 6 (Se) - [ -2.076143250000000, 0.000000000000000, 0.609309480000000 ] - [ 0.000000000000000, -3.105651130000000, 0.000000000000000 ] - [ 0.474013330000000, 0.000000000000000, -2.077923750000000 ]- # 7 (Se) - [ -2.076143250000000, 0.000000000000000, -0.609309480000000 ] - [ 0.000000000000000, -3.105651130000000, 0.000000000000000 ] - [ -0.474013330000000, 0.000000000000000, -2.077923750000000 ]- # 8 (Se) - [ -2.076143250000000, 0.000000000000000, -0.609309480000000 ] - [ 0.000000000000000, -3.105651130000000, 0.000000000000000 ] - [ -0.474013330000000, 0.000000000000000, -2.077923750000000 ]- # 9 (Se) - [ -2.389503150000000, 0.000000000000000, 0.414868730000000 ] - [ 0.000000000000000, -3.002269140000000, 0.000000000000000 ] - [ 0.106875680000000, 0.000000000000000, -2.345990480000000 ]- # 10 (Se) - [ -2.389503150000000, 0.000000000000000, 0.414868730000000 ] - [ 0.000000000000000, -3.002269140000000, 0.000000000000000 ] - [ 0.106875680000000, 0.000000000000000, -2.345990480000000 ]- # 11 (Se) - [ -2.389503150000000, 0.000000000000000, -0.414868730000000 ] - [ 0.000000000000000, -3.002269140000000, 0.000000000000000 ] - [ -0.106875680000000, 0.000000000000000, -2.345990480000000 ]- # 12 (Se) - [ -2.389503150000000, 0.000000000000000, -0.414868730000000 ] - [ 0.000000000000000, -3.002269140000000, 0.000000000000000 ] - [ -0.106875680000000, 0.000000000000000, -2.345990480000000 ]- # 13 (Se) - [ -3.386914690000000, 0.000000000000000, -0.037065820000000 ] - [ 0.000000000000000, -2.172384590000000, 0.000000000000000 ] - [ -0.146585470000000, 0.000000000000000, -1.918746790000000 ]- # 14 (Se) - [ -3.386914690000000, 0.000000000000000, -0.037065820000000 ] - [ 0.000000000000000, -2.172384590000000, 0.000000000000000 ] - [ -0.146585470000000, 0.000000000000000, -1.918746790000000 ]- # 15 (Se) - [ -3.386914690000000, 0.000000000000000, 0.037065820000000 ] - [ 0.000000000000000, -2.172384590000000, 0.000000000000000 ] - [ 0.146585470000000, 0.000000000000000, -1.918746790000000 ]- # 16 (Se) - [ -3.386914690000000, 0.000000000000000, 0.037065820000000 ] - [ 0.000000000000000, -2.172384590000000, 0.000000000000000 ] - [ 0.146585470000000, 0.000000000000000, -1.918746790000000 ]- # 17 (Sr) - [ 2.439304930000000, 0.000000000000000, -0.031915980000000 ] - [ 0.000000000000000, 2.721785550000000, 0.000000000000000 ] - [ 0.195009650000000, 0.000000000000000, 3.380877370000000 ]- # 18 (Sr) - [ 2.439304930000000, 0.000000000000000, -0.031915980000000 ] - [ 0.000000000000000, 2.721785550000000, 0.000000000000000 ] - [ 0.195009650000000, 0.000000000000000, 3.380877370000000 ]- # 19 (Sr) - [ 2.439304930000000, 0.000000000000000, 0.031915980000000 ] - [ 0.000000000000000, 2.721785550000000, 0.000000000000000 ] - [ -0.195009650000000, 0.000000000000000, 3.380877370000000 ]- # 20 (Sr) - [ 2.439304930000000, 0.000000000000000, 0.031915980000000 ] - [ 0.000000000000000, 2.721785550000000, 0.000000000000000 ] - 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