# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8ba0c49-964e-42e8-b975-d3af28bd5b2c/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 K3SrPCO7 / P2_1/m (11) / materials id 772777](https://mdr.nims.go.jp/datasets/563a0e3a-ce31-419f-8daa-f2f52c4ae963) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.666535350000000, 0.000000000000000, -0.006935380000000 ] # a - [ 0.000000000000000, 7.464381550000000, 0.000000000000000 ] # b - 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symbol: P # 10 coordinates: [ 0.704471660000000, 0.250000000000000, 0.409592310000000 ] mass: 30.973762 - symbol: C # 11 coordinates: [ 0.251188780000000, 0.250000000000000, 0.924741150000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.748811220000000, 0.750000000000000, 0.075258850000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.737382300000000, 0.750000000000000, 0.945890620000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.047169120000000, 0.250000000000000, 0.862785730000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.443592110000000, 0.250000000000000, 0.854944640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.214032990000000, 0.919720720000000, 0.667529620000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.214032990000000, 0.580279280000000, 0.667529620000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.570045790000000, 0.750000000000000, 0.584862240000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.804403780000000, 0.250000000000000, 0.555745940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.195596220000000, 0.750000000000000, 0.444254060000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.429954210000000, 0.250000000000000, 0.415137760000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.785967010000000, 0.419720720000000, 0.332470380000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.785967010000000, 0.080279280000000, 0.332470380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.556407890000000, 0.750000000000000, 0.145055360000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.952830880000000, 0.750000000000000, 0.137214270000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.262617700000000, 0.250000000000000, 0.054109380000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176478071711699, 0.000000000000000, 0.002773006551436 ] # a* - [ 0.000000000000000, 0.133969571799287, 0.000000000000000 ] # b* - [ 0.000122415396403, 0.000000000000000, 0.100019201702550 ] # c*unit_cell: lattice: - [ 5.666535350000000, 0.000000000000000, -0.006935380000000 ] # a - 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symbol: P # 9 coordinates: [ 0.295528340000000, 0.750000000000000, 0.590407690000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.704471660000000, 0.250000000000000, 0.409592310000000 ] mass: 30.973762 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.251188780000000, 0.250000000000000, 0.924741150000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.748811220000000, 0.750000000000000, 0.075258850000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.737382300000000, 0.750000000000000, 0.945890620000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.047169120000000, 0.250000000000000, 0.862785730000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.443592110000000, 0.250000000000000, 0.854944640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.214032990000000, 0.919720720000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.214032990000000, 0.580279280000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.570045790000000, 0.750000000000000, 0.584862240000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.804403780000000, 0.250000000000000, 0.555745940000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.195596220000000, 0.750000000000000, 0.444254060000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.429954210000000, 0.250000000000000, 0.415137760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.785967010000000, 0.419720720000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.785967010000000, 0.080279280000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.556407890000000, 0.750000000000000, 0.145055360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.952830880000000, 0.750000000000000, 0.137214270000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.262617700000000, 0.250000000000000, 0.054109380000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 11.333070700000000, 0.000000000000000, -0.013870760000000 ] # a - [ 0.000000000000000, 14.928763099999999, 0.000000000000000 ] # b - [ -0.157103230000000, 0.000000000000000, 9.998272480000001 ] # c points: - symbol: K # 1 coordinates: [ 0.121490590000000, 0.375000000000000, 0.918848510000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.621490590000000, 0.375000000000000, 0.918848510000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.121490590000000, 0.875000000000000, 0.918848510000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.621490590000000, 0.875000000000000, 0.918848510000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.373265580000000, 0.498189435000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.873265580000000, 0.498189435000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.373265580000000, 0.998189435000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.873265580000000, 0.998189435000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.373265580000000, 0.251810565000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.873265580000000, 0.251810565000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.373265580000000, 0.751810565000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.873265580000000, 0.751810565000000, 0.748040760000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.126734420000000, 0.248189435000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.626734420000000, 0.248189435000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.126734420000000, 0.748189435000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.626734420000000, 0.748189435000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.126734420000000, 0.001810565000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.626734420000000, 0.001810565000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.126734420000000, 0.501810565000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.626734420000000, 0.501810565000000, 0.251959240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.378509410000000, 0.125000000000000, 0.081151490000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.878509410000000, 0.125000000000000, 0.081151490000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.378509410000000, 0.625000000000000, 0.081151490000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.878509410000000, 0.625000000000000, 0.081151490000000 ] mass: 39.098300 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.112368820000000, 0.125000000000000, 0.623924510000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.612368820000000, 0.125000000000000, 0.623924510000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.112368820000000, 0.625000000000000, 0.623924510000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.612368820000000, 0.625000000000000, 0.623924510000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.387631180000000, 0.375000000000000, 0.376075490000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.887631180000000, 0.375000000000000, 0.376075490000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.387631180000000, 0.875000000000000, 0.376075490000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.887631180000000, 0.875000000000000, 0.376075490000000 ] mass: 87.620000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.147764170000000, 0.375000000000000, 0.590407690000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.647764170000000, 0.375000000000000, 0.590407690000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.147764170000000, 0.875000000000000, 0.590407690000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.647764170000000, 0.875000000000000, 0.590407690000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.352235830000000, 0.125000000000000, 0.409592310000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.852235830000000, 0.125000000000000, 0.409592310000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.352235830000000, 0.625000000000000, 0.409592310000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.852235830000000, 0.625000000000000, 0.409592310000000 ] mass: 30.973762 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.125594390000000, 0.125000000000000, 0.924741150000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.625594390000000, 0.125000000000000, 0.924741150000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.125594390000000, 0.625000000000000, 0.924741150000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.625594390000000, 0.625000000000000, 0.924741150000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.374405610000000, 0.375000000000000, 0.075258850000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.874405610000000, 0.375000000000000, 0.075258850000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.374405610000000, 0.875000000000000, 0.075258850000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.874405610000000, 0.875000000000000, 0.075258850000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.368691150000000, 0.375000000000000, 0.945890620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.868691150000000, 0.375000000000000, 0.945890620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.368691150000000, 0.875000000000000, 0.945890620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.868691150000000, 0.875000000000000, 0.945890620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.023584560000000, 0.125000000000000, 0.862785730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.523584560000000, 0.125000000000000, 0.862785730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.023584560000000, 0.625000000000000, 0.862785730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.523584560000000, 0.625000000000000, 0.862785730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.221796055000000, 0.125000000000000, 0.854944640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.721796055000000, 0.125000000000000, 0.854944640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.221796055000000, 0.625000000000000, 0.854944640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.721796055000000, 0.625000000000000, 0.854944640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.107016495000000, 0.459860360000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.607016495000000, 0.459860360000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.107016495000000, 0.959860360000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.607016495000000, 0.959860360000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.107016495000000, 0.290139640000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.607016495000000, 0.290139640000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.107016495000000, 0.790139640000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.607016495000000, 0.790139640000000, 0.667529620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.285022895000000, 0.375000000000000, 0.584862240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.785022895000000, 0.375000000000000, 0.584862240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.285022895000000, 0.875000000000000, 0.584862240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.785022895000000, 0.875000000000000, 0.584862240000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.402201890000000, 0.125000000000000, 0.555745940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.902201890000000, 0.125000000000000, 0.555745940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.402201890000000, 0.625000000000000, 0.555745940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.902201890000000, 0.625000000000000, 0.555745940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.097798110000000, 0.375000000000000, 0.444254060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.597798110000000, 0.375000000000000, 0.444254060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.097798110000000, 0.875000000000000, 0.444254060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.597798110000000, 0.875000000000000, 0.444254060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.214977105000000, 0.125000000000000, 0.415137760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.714977105000000, 0.125000000000000, 0.415137760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.214977105000000, 0.625000000000000, 0.415137760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.714977105000000, 0.625000000000000, 0.415137760000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.392983505000000, 0.209860360000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.892983505000000, 0.209860360000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.392983505000000, 0.709860360000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.892983505000000, 0.709860360000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.392983505000000, 0.040139640000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.892983505000000, 0.040139640000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.392983505000000, 0.540139640000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.892983505000000, 0.540139640000000, 0.332470380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.278203945000000, 0.375000000000000, 0.145055360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.778203945000000, 0.375000000000000, 0.145055360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.278203945000000, 0.875000000000000, 0.145055360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.778203945000000, 0.875000000000000, 0.145055360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.476415440000000, 0.375000000000000, 0.137214270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.976415440000000, 0.375000000000000, 0.137214270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.476415440000000, 0.875000000000000, 0.137214270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.976415440000000, 0.875000000000000, 0.137214270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.131308850000000, 0.125000000000000, 0.054109380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.631308850000000, 0.125000000000000, 0.054109380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.131308850000000, 0.625000000000000, 0.054109380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.631308850000000, 0.625000000000000, 0.054109380000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (K) - [ 1.203402240000000, 0.000000000000000, -0.018786950000000 ] - [ 0.000000000000000, 0.990075390000000, 0.000000000000000 ] - [ -0.009027100000000, 0.000000000000000, 1.317245340000000 ]- # 2 (K) - [ 1.239492060000000, 0.058373990000000, 0.035045530000000 ] - [ 0.043194150000000, 1.194630140000000, 0.019768700000000 ] - [ 0.000587090000000, -0.020822040000000, 1.214921310000000 ]- # 3 (K) - [ 1.239492060000000, -0.058373990000000, 0.035045530000000 ] - [ -0.043194150000000, 1.194630140000000, -0.019768700000000 ] - [ 0.000587090000000, 0.020822040000000, 1.214921310000000 ]- # 4 (K) - [ 1.239492060000000, -0.058373990000000, 0.035045530000000 ] - [ -0.043194150000000, 1.194630140000000, -0.019768700000000 ] - [ 0.000587090000000, 0.020822040000000, 1.214921310000000 ]- # 5 (K) - [ 1.239492060000000, 0.058373990000000, 0.035045530000000 ] - [ 0.043194150000000, 1.194630140000000, 0.019768700000000 ] - [ 0.000587090000000, -0.020822040000000, 1.214921310000000 ]- # 6 (K) - [ 1.203402240000000, 0.000000000000000, -0.018786950000000 ] - [ 0.000000000000000, 0.990075390000000, 0.000000000000000 ] - [ -0.009027100000000, 0.000000000000000, 1.317245340000000 ]- # 7 (Sr) - [ 2.275113850000000, 0.000000000000000, -0.140346630000000 ] - [ 0.000000000000000, 2.562917900000000, 0.000000000000000 ] - [ -0.009660710000000, 0.000000000000000, 2.450651500000000 ]- # 8 (Sr) - [ 2.275113850000000, 0.000000000000000, -0.140346630000000 ] - [ 0.000000000000000, 2.562917900000000, 0.000000000000000 ] - [ -0.009660710000000, 0.000000000000000, 2.450651500000000 ]- # 9 (P) - [ 3.016145670000000, 0.000000000000000, 0.104792170000000 ] - [ 0.000000000000000, 3.217110790000000, 0.000000000000000 ] - [ -0.119206570000000, 0.000000000000000, 3.068391890000000 ]- # 10 (P) - [ 3.016145670000000, 0.000000000000000, 0.104792170000000 ] - [ 0.000000000000000, 3.217110790000000, 0.000000000000000 ] - [ -0.119206570000000, 0.000000000000000, 3.068391890000001 ]- # 11 (C) - [ 2.710640930000000, 0.000000000000000, 0.006319510000000 ] - [ 0.000000000000000, 0.061626740000000, 0.000000000000000 ] - [ 0.000274330000000, 0.000000000000000, 3.229847600000000 ]- # 12 (C) - [ 2.710640930000000, 0.000000000000000, 0.006319510000000 ] - 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