# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f5fbe1e-2a35-4554-98f2-f57206c03bef/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 SrNd2O4 / Pnma (62) / materials id 755405](https://mdr.nims.go.jp/datasets/7323f7da-15e1-4d34-82a4-9439eadcd5c8) ## 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: - [ 9.979967300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.575640140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.178957909999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.239464880000000, 0.750000000000000, 0.350750770000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.260535120000000, 0.250000000000000, 0.850750770000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.739464880000000, 0.750000000000000, 0.149249230000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.760535120000000, 0.250000000000000, 0.649249230000000 ] mass: 87.620000 - symbol: Nd # 5 coordinates: [ 0.438008020000000, 0.750000000000000, 0.618137850000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.398151970000000, 0.750000000000000, 0.105484250000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.101848030000000, 0.250000000000000, 0.605484250000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.061991980000000, 0.250000000000000, 0.118137850000000 ] mass: 144.242000 - symbol: Nd # 9 coordinates: [ 0.938008020000000, 0.750000000000000, 0.881862150000000 ] mass: 144.242000 - symbol: Nd # 10 coordinates: [ 0.898151970000000, 0.750000000000000, 0.394515750000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.601848030000000, 0.250000000000000, 0.894515750000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.561991980000000, 0.250000000000000, 0.381862150000000 ] mass: 144.242000 - symbol: O # 13 coordinates: [ 0.510045730000000, 0.250000000000000, 0.715607540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.438487970000000, 0.750000000000000, 0.915367940000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.353772660000000, 0.250000000000000, 0.491428120000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.273810140000000, 0.250000000000000, 0.190957570000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.226189860000000, 0.750000000000000, 0.690957570000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.146227340000000, 0.750000000000000, 0.991428120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.061512030000000, 0.250000000000000, 0.415367940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.989954270000000, 0.750000000000000, 0.215607540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.010045730000000, 0.250000000000000, 0.784392460000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.938487970000000, 0.750000000000000, 0.584632060000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.853772660000000, 0.250000000000000, 0.008571880000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.773810140000000, 0.250000000000000, 0.309042430000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.726189860000000, 0.750000000000000, 0.809042430000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.646227340000000, 0.750000000000000, 0.508571880000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.561512030000000, 0.250000000000000, 0.084632060000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.489954270000000, 0.750000000000000, 0.284392460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100200729114613, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.279670201934807, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082108831263709 ] # c*unit_cell: lattice: - [ 9.979967300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.575640140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.178957909999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.239464880000000, 0.750000000000000, 0.350750770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.260535120000000, 0.250000000000000, 0.850750770000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.739464880000000, 0.750000000000000, 0.149249230000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.760535120000000, 0.250000000000000, 0.649249230000000 ] mass: 87.620000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.438008020000000, 0.750000000000000, 0.618137850000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.398151970000000, 0.750000000000000, 0.105484250000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.101848030000000, 0.250000000000000, 0.605484250000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.061991980000000, 0.250000000000000, 0.118137850000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.938008020000000, 0.750000000000000, 0.881862150000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.898151970000000, 0.750000000000000, 0.394515750000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.601848030000000, 0.250000000000000, 0.894515750000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.561991980000000, 0.250000000000000, 0.381862150000000 ] mass: 144.242000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.510045730000000, 0.250000000000000, 0.715607540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.438487970000000, 0.750000000000000, 0.915367940000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.353772660000000, 0.250000000000000, 0.491428120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.273810140000000, 0.250000000000000, 0.190957570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.226189860000000, 0.750000000000000, 0.690957570000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.146227340000000, 0.750000000000000, 0.991428120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.061512030000000, 0.250000000000000, 0.415367940000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.989954270000000, 0.750000000000000, 0.215607540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.010045730000000, 0.250000000000000, 0.784392460000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.938487970000000, 0.750000000000000, 0.584632060000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.853772660000000, 0.250000000000000, 0.008571880000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.773810140000000, 0.250000000000000, 0.309042430000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.726189860000000, 0.750000000000000, 0.809042430000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.646227340000000, 0.750000000000000, 0.508571880000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.561512030000000, 0.250000000000000, 0.084632060000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.489954270000000, 0.750000000000000, 0.284392460000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.979967300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.726920419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.178957909999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.239464880000000, 0.250000000000000, 0.350750770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.239464880000000, 0.583333333333333, 0.350750770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.239464880000000, 0.916666666666667, 0.350750770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.260535120000000, 0.083333333333333, 0.850750770000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.260535120000000, 0.416666666666667, 0.850750770000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.260535120000000, 0.750000000000000, 0.850750770000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.739464880000000, 0.250000000000000, 0.149249230000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.739464880000000, 0.583333333333333, 0.149249230000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.739464880000000, 0.916666666666667, 0.149249230000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.760535120000000, 0.083333333333333, 0.649249230000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.760535120000000, 0.416666666666667, 0.649249230000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.760535120000000, 0.750000000000000, 0.649249230000000 ] mass: 87.620000 reduced_to: 10 - symbol: Nd # 13 coordinates: [ 0.438008020000000, 0.250000000000000, 0.618137850000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.438008020000000, 0.583333333333333, 0.618137850000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 15 coordinates: [ 0.438008020000000, 0.916666666666667, 0.618137850000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.398151970000000, 0.250000000000000, 0.105484250000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.398151970000000, 0.583333333333333, 0.105484250000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 18 coordinates: [ 0.398151970000000, 0.916666666666667, 0.105484250000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 19 coordinates: [ 0.101848030000000, 0.083333333333333, 0.605484250000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.101848030000000, 0.416666666666667, 0.605484250000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 21 coordinates: [ 0.101848030000000, 0.750000000000000, 0.605484250000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 22 coordinates: [ 0.061991980000000, 0.083333333333333, 0.118137850000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.061991980000000, 0.416666666666667, 0.118137850000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 24 coordinates: [ 0.061991980000000, 0.750000000000000, 0.118137850000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 25 coordinates: [ 0.938008020000000, 0.250000000000000, 0.881862150000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.938008020000000, 0.583333333333333, 0.881862150000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.938008020000000, 0.916666666666667, 0.881862150000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.898151970000000, 0.250000000000000, 0.394515750000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 29 coordinates: [ 0.898151970000000, 0.583333333333333, 0.394515750000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 30 coordinates: [ 0.898151970000000, 0.916666666666667, 0.394515750000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 31 coordinates: [ 0.601848030000000, 0.083333333333333, 0.894515750000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 32 coordinates: [ 0.601848030000000, 0.416666666666667, 0.894515750000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 33 coordinates: [ 0.601848030000000, 0.750000000000000, 0.894515750000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 34 coordinates: [ 0.561991980000000, 0.083333333333333, 0.381862150000000 ] mass: 144.242000 reduced_to: 34 - symbol: Nd # 35 coordinates: [ 0.561991980000000, 0.416666666666667, 0.381862150000000 ] mass: 144.242000 reduced_to: 34 - symbol: Nd # 36 coordinates: [ 0.561991980000000, 0.750000000000000, 0.381862150000000 ] mass: 144.242000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.510045730000000, 0.083333333333333, 0.715607540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.510045730000000, 0.416666666666667, 0.715607540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.510045730000000, 0.750000000000000, 0.715607540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.438487970000000, 0.250000000000000, 0.915367940000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.438487970000000, 0.583333333333333, 0.915367940000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.438487970000000, 0.916666666666667, 0.915367940000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.353772660000000, 0.083333333333333, 0.491428120000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.353772660000000, 0.416666666666667, 0.491428120000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.353772660000000, 0.750000000000000, 0.491428120000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.273810140000000, 0.083333333333333, 0.190957570000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.273810140000000, 0.416666666666667, 0.190957570000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.273810140000000, 0.750000000000000, 0.190957570000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.226189860000000, 0.250000000000000, 0.690957570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.226189860000000, 0.583333333333333, 0.690957570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.226189860000000, 0.916666666666667, 0.690957570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.146227340000000, 0.250000000000000, 0.991428120000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.146227340000000, 0.583333333333333, 0.991428120000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.146227340000000, 0.916666666666667, 0.991428120000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.061512030000000, 0.083333333333333, 0.415367940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.061512030000000, 0.416666666666667, 0.415367940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.061512030000000, 0.750000000000000, 0.415367940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.989954270000000, 0.250000000000000, 0.215607540000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.989954270000000, 0.583333333333333, 0.215607540000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.989954270000000, 0.916666666666667, 0.215607540000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.010045730000000, 0.083333333333333, 0.784392460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.010045730000000, 0.416666666666667, 0.784392460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.010045730000000, 0.750000000000000, 0.784392460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.938487970000000, 0.250000000000000, 0.584632060000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.938487970000000, 0.583333333333333, 0.584632060000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.938487970000000, 0.916666666666667, 0.584632060000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.853772660000000, 0.083333333333333, 0.008571880000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.853772660000000, 0.416666666666667, 0.008571880000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.853772660000000, 0.750000000000000, 0.008571880000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.773810140000000, 0.083333333333333, 0.309042430000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.773810140000000, 0.416666666666667, 0.309042430000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.773810140000000, 0.750000000000000, 0.309042430000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.726189860000000, 0.250000000000000, 0.809042430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.726189860000000, 0.583333333333333, 0.809042430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.726189860000000, 0.916666666666667, 0.809042430000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.646227340000000, 0.250000000000000, 0.508571880000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.646227340000000, 0.583333333333333, 0.508571880000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.646227340000000, 0.916666666666667, 0.508571880000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.561512030000000, 0.083333333333333, 0.084632060000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.561512030000000, 0.416666666666667, 0.084632060000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.561512030000000, 0.750000000000000, 0.084632060000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.489954270000000, 0.250000000000000, 0.284392460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.489954270000000, 0.583333333333333, 0.284392460000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.489954270000000, 0.916666666666667, 0.284392460000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.585454780000000, 0.000000000000000, -0.023004430000000 ] - [ 0.000000000000000, 2.440793390000000, 0.000000000000000 ] - [ -0.092257240000000, 0.000000000000000, 2.517733650000000 ]- # 2 (Sr) - [ 2.585454780000000, 0.000000000000000, 0.023004430000000 ] - [ 0.000000000000000, 2.440793390000000, 0.000000000000000 ] - [ 0.092257240000000, 0.000000000000000, 2.517733650000000 ]- # 3 (Sr) - [ 2.585454780000000, 0.000000000000000, 0.023004430000000 ] - [ 0.000000000000000, 2.440793390000000, 0.000000000000000 ] - [ 0.092257240000000, 0.000000000000000, 2.517733650000000 ]- # 4 (Sr) - [ 2.585454780000000, 0.000000000000000, -0.023004430000000 ] - [ 0.000000000000000, 2.440793390000000, 0.000000000000000 ] - [ -0.092257240000000, 0.000000000000000, 2.517733650000000 ]- # 5 (Nd) - [ 3.786345500000000, 0.000000000000000, -0.180390640000000 ] - [ 0.000000000000000, 4.497826480000000, 0.000000000000000 ] - [ 0.024165700000000, 0.000000000000000, 3.618860220000000 ]- # 6 (Nd) - [ 3.689022130000000, 0.000000000000000, -0.288363460000000 ] - [ 0.000000000000000, 4.012513660000000, 0.000000000000000 ] - [ -0.143789630000000, 0.000000000000000, 4.083965850000000 ]- # 7 (Nd) - [ 3.689022130000000, 0.000000000000000, 0.288363460000000 ] - [ 0.000000000000000, 4.012513660000000, 0.000000000000000 ] - [ 0.143789630000000, 0.000000000000000, 4.083965850000000 ]- # 8 (Nd) - [ 3.786345500000000, 0.000000000000000, 0.180390640000000 ] - [ 0.000000000000000, 4.497826480000000, 0.000000000000000 ] - [ -0.024165700000000, 0.000000000000000, 3.618860220000000 ]- # 9 (Nd) - [ 3.786345500000000, 0.000000000000000, 0.180390640000000 ] - [ 0.000000000000000, 4.497826480000000, 0.000000000000000 ] - [ -0.024165700000000, 0.000000000000000, 3.618860220000000 ]- # 10 (Nd) - [ 3.689022130000000, 0.000000000000000, 0.288363460000000 ] - [ 0.000000000000000, 4.012513660000000, 0.000000000000000 ] - [ 0.143789630000000, 0.000000000000000, 4.083965850000000 ]- # 11 (Nd) - [ 3.689022130000000, 0.000000000000000, -0.288363460000000 ] - [ 0.000000000000000, 4.012513660000000, 0.000000000000000 ] - 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