# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34f8f6eb-5230-44f8-9a1e-6baecca8076a/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 Ca3InP3 / Pnma (62) / materials id 614572](https://mdr.nims.go.jp/datasets/2a85c786-0ee1-4f67-95c2-5e86e36ecfbc) ## 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: - [ 11.923947710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.115913789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.293151740000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.345793810000000, 0.750000000000000, 0.495384780000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.269313950000000, 0.750000000000000, 0.210856980000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.845793810000000, 0.750000000000000, 0.004615220000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.154206190000000, 0.250000000000000, 0.995384780000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.654206190000000, 0.250000000000000, 0.504615220000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.935488170000000, 0.250000000000000, 0.603249230000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.435488170000000, 0.250000000000000, 0.896750770000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.064511830000000, 0.750000000000000, 0.396750770000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.730686050000000, 0.250000000000000, 0.789143020000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.230686050000000, 0.250000000000000, 0.710856980000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.564511830000000, 0.750000000000000, 0.103249230000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.769313950000000, 0.750000000000000, 0.289143020000000 ] mass: 40.078000 - symbol: In # 13 coordinates: [ 0.948425080000000, 0.250000000000000, 0.199510470000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.551574920000000, 0.750000000000000, 0.699510470000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.051574920000000, 0.750000000000000, 0.800489530000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.448425080000000, 0.250000000000000, 0.300489530000000 ] mass: 114.818000 - symbol: P # 17 coordinates: [ 0.449039340000000, 0.250000000000000, 0.631442970000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.050960660000000, 0.750000000000000, 0.131442970000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.744292130000000, 0.250000000000000, 0.127985080000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.755707870000000, 0.750000000000000, 0.627985080000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.894899490000000, 0.250000000000000, 0.388004360000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.394899490000000, 0.250000000000000, 0.111995640000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.244292130000000, 0.250000000000000, 0.372014920000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.105100510000000, 0.750000000000000, 0.611995640000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.255707870000000, 0.750000000000000, 0.872014920000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.949039340000000, 0.250000000000000, 0.868557030000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.605100510000000, 0.750000000000000, 0.888004360000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.550960660000000, 0.750000000000000, 0.368557030000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.083864842778651, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.242959413394322, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075226704664096 ] # c*unit_cell: lattice: - [ 11.923947710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.115913790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.293151740000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.345793810000000, 0.750000000000000, 0.495384780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.269313950000000, 0.750000000000000, 0.210856980000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.845793810000000, 0.750000000000000, 0.004615220000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.154206190000000, 0.250000000000000, 0.995384780000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.654206190000000, 0.250000000000000, 0.504615220000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.935488170000000, 0.250000000000000, 0.603249230000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.435488170000000, 0.250000000000000, 0.896750770000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.064511830000000, 0.750000000000000, 0.396750770000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.730686050000000, 0.250000000000000, 0.789143020000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.230686050000000, 0.250000000000000, 0.710856980000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.564511830000000, 0.750000000000000, 0.103249230000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.769313950000000, 0.750000000000000, 0.289143020000000 ] mass: 40.078000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.948425080000000, 0.250000000000000, 0.199510470000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.551574920000000, 0.750000000000000, 0.699510470000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.051574920000000, 0.750000000000000, 0.800489530000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.448425080000000, 0.250000000000000, 0.300489530000000 ] mass: 114.818000 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.449039340000000, 0.250000000000000, 0.631442970000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.050960660000000, 0.750000000000000, 0.131442970000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.744292130000000, 0.250000000000000, 0.127985080000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.755707870000000, 0.750000000000000, 0.627985080000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.894899490000000, 0.250000000000000, 0.388004360000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.394899490000000, 0.250000000000000, 0.111995640000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.244292130000000, 0.250000000000000, 0.372014920000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.105100510000000, 0.750000000000000, 0.611995640000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.255707870000000, 0.750000000000000, 0.872014920000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.949039340000000, 0.250000000000000, 0.868557030000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.605100510000000, 0.750000000000000, 0.888004360000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.550960660000000, 0.750000000000000, 0.368557030000000 ] mass: 30.973762 reduced_to: 28supercell: lattice: - [ 11.923947710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.347741369999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.293151740000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.345793810000000, 0.250000000000000, 0.495384780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.345793810000000, 0.583333333333333, 0.495384780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.345793810000000, 0.916666666666667, 0.495384780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.269313950000000, 0.250000000000000, 0.210856980000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.269313950000000, 0.583333333333333, 0.210856980000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 6 coordinates: [ 0.269313950000000, 0.916666666666667, 0.210856980000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.845793810000000, 0.250000000000000, 0.004615220000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.845793810000000, 0.583333333333333, 0.004615220000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.845793810000000, 0.916666666666667, 0.004615220000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.154206190000000, 0.083333333333333, 0.995384780000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.154206190000000, 0.416666666666667, 0.995384780000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.154206190000000, 0.750000000000000, 0.995384780000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.654206190000000, 0.083333333333333, 0.504615220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.654206190000000, 0.416666666666667, 0.504615220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.654206190000000, 0.750000000000000, 0.504615220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.935488170000000, 0.083333333333333, 0.603249230000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.935488170000000, 0.416666666666667, 0.603249230000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.935488170000000, 0.750000000000000, 0.603249230000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.435488170000000, 0.083333333333333, 0.896750770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.435488170000000, 0.416666666666667, 0.896750770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.435488170000000, 0.750000000000000, 0.896750770000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.064511830000000, 0.250000000000000, 0.396750770000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.064511830000000, 0.583333333333333, 0.396750770000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 24 coordinates: [ 0.064511830000000, 0.916666666666667, 0.396750770000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.730686050000000, 0.083333333333333, 0.789143020000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.730686050000000, 0.416666666666667, 0.789143020000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.730686050000000, 0.750000000000000, 0.789143020000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.230686050000000, 0.083333333333333, 0.710856980000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.230686050000000, 0.416666666666667, 0.710856980000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.230686050000000, 0.750000000000000, 0.710856980000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.564511830000000, 0.250000000000000, 0.103249230000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.564511830000000, 0.583333333333333, 0.103249230000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.564511830000000, 0.916666666666667, 0.103249230000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 34 coordinates: [ 0.769313950000000, 0.250000000000000, 0.289143020000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 35 coordinates: [ 0.769313950000000, 0.583333333333333, 0.289143020000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 36 coordinates: [ 0.769313950000000, 0.916666666666667, 0.289143020000000 ] mass: 40.078000 reduced_to: 34 - symbol: In # 37 coordinates: [ 0.948425080000000, 0.083333333333333, 0.199510470000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.948425080000000, 0.416666666666667, 0.199510470000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.948425080000000, 0.750000000000000, 0.199510470000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.551574920000000, 0.250000000000000, 0.699510470000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 41 coordinates: [ 0.551574920000000, 0.583333333333333, 0.699510470000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 42 coordinates: [ 0.551574920000000, 0.916666666666667, 0.699510470000000 ] mass: 114.818000 reduced_to: 40 - symbol: In # 43 coordinates: [ 0.051574920000000, 0.250000000000000, 0.800489530000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.051574920000000, 0.583333333333333, 0.800489530000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 45 coordinates: [ 0.051574920000000, 0.916666666666667, 0.800489530000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 46 coordinates: [ 0.448425080000000, 0.083333333333333, 0.300489530000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.448425080000000, 0.416666666666667, 0.300489530000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 48 coordinates: [ 0.448425080000000, 0.750000000000000, 0.300489530000000 ] mass: 114.818000 reduced_to: 46 - symbol: P # 49 coordinates: [ 0.449039340000000, 0.083333333333333, 0.631442970000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.449039340000000, 0.416666666666667, 0.631442970000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.449039340000000, 0.750000000000000, 0.631442970000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.050960660000000, 0.250000000000000, 0.131442970000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 53 coordinates: [ 0.050960660000000, 0.583333333333333, 0.131442970000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 54 coordinates: [ 0.050960660000000, 0.916666666666667, 0.131442970000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 55 coordinates: [ 0.744292130000000, 0.083333333333333, 0.127985080000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.744292130000000, 0.416666666666667, 0.127985080000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.744292130000000, 0.750000000000000, 0.127985080000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.755707870000000, 0.250000000000000, 0.627985080000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 59 coordinates: [ 0.755707870000000, 0.583333333333333, 0.627985080000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 60 coordinates: [ 0.755707870000000, 0.916666666666667, 0.627985080000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 61 coordinates: [ 0.894899490000000, 0.083333333333333, 0.388004360000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.894899490000000, 0.416666666666667, 0.388004360000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.894899490000000, 0.750000000000000, 0.388004360000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.394899490000000, 0.083333333333333, 0.111995640000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 65 coordinates: [ 0.394899490000000, 0.416666666666667, 0.111995640000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 66 coordinates: [ 0.394899490000000, 0.750000000000000, 0.111995640000000 ] mass: 30.973762 reduced_to: 64 - symbol: P # 67 coordinates: [ 0.244292130000000, 0.083333333333333, 0.372014920000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.244292130000000, 0.416666666666667, 0.372014920000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 69 coordinates: [ 0.244292130000000, 0.750000000000000, 0.372014920000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 70 coordinates: [ 0.105100510000000, 0.250000000000000, 0.611995640000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 71 coordinates: [ 0.105100510000000, 0.583333333333333, 0.611995640000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 72 coordinates: [ 0.105100510000000, 0.916666666666667, 0.611995640000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 73 coordinates: [ 0.255707870000000, 0.250000000000000, 0.872014920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.255707870000000, 0.583333333333333, 0.872014920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.255707870000000, 0.916666666666667, 0.872014920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.949039340000000, 0.083333333333333, 0.868557030000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 77 coordinates: [ 0.949039340000000, 0.416666666666667, 0.868557030000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 78 coordinates: [ 0.949039340000000, 0.750000000000000, 0.868557030000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 79 coordinates: [ 0.605100510000000, 0.250000000000000, 0.888004360000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.605100510000000, 0.583333333333333, 0.888004360000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 81 coordinates: [ 0.605100510000000, 0.916666666666667, 0.888004360000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 82 coordinates: [ 0.550960660000000, 0.250000000000000, 0.368557030000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 83 coordinates: [ 0.550960660000000, 0.583333333333333, 0.368557030000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 84 coordinates: [ 0.550960660000000, 0.916666666666667, 0.368557030000000 ] mass: 30.973762 reduced_to: 82born_effective_charge:- # 1 (Ca) - [ 2.117262400000000, 0.000000000000000, 0.332930820000000 ] - [ 0.000000000000000, 2.646047060000000, 0.000000000000000 ] - [ -0.133997000000000, 0.000000000000000, 2.692025790000000 ]- # 2 (Ca) - [ 2.113772370000000, 0.000000000000000, 0.307335280000000 ] - [ 0.000000000000000, 2.464306980000000, 0.000000000000000 ] - [ 0.020222240000000, 0.000000000000000, 1.776256530000000 ]- # 3 (Ca) - [ 2.117262400000000, 0.000000000000000, -0.332930820000000 ] - [ 0.000000000000000, 2.646047060000000, 0.000000000000000 ] - [ 0.133997000000000, 0.000000000000000, 2.692025790000000 ]- # 4 (Ca) - [ 2.117262400000000, 0.000000000000000, -0.332930820000000 ] - [ 0.000000000000000, 2.646047060000000, 0.000000000000000 ] - [ 0.133997000000000, 0.000000000000000, 2.692025790000000 ]- # 5 (Ca) - [ 2.117262400000000, 0.000000000000000, 0.332930820000000 ] - [ 0.000000000000000, 2.646047060000000, 0.000000000000000 ] - [ -0.133997000000000, 0.000000000000000, 2.692025790000000 ]- # 6 (Ca) - [ 2.774069570000000, 0.000000000000000, 0.081183210000000 ] - [ 0.000000000000000, 2.526657090000000, 0.000000000000000 ] - [ 0.655921810000000, 0.000000000000000, 2.492401860000000 ]- # 7 (Ca) - [ 2.774069570000000, 0.000000000000000, -0.081183210000000 ] - [ 0.000000000000000, 2.526657090000000, 0.000000000000000 ] - [ -0.655921810000000, 0.000000000000000, 2.492401860000000 ]- # 8 (Ca) - [ 2.774069570000000, 0.000000000000000, 0.081183210000000 ] - [ 0.000000000000000, 2.526657090000000, 0.000000000000000 ] - [ 0.655921810000000, 0.000000000000000, 2.492401860000000 ]- # 9 (Ca) - [ 2.113772370000000, 0.000000000000000, 0.307335280000000 ] - [ 0.000000000000000, 2.464306980000000, 0.000000000000000 ] - [ 0.020222240000000, 0.000000000000000, 1.776256530000000 ]- # 10 (Ca) - [ 2.113772370000000, 0.000000000000000, -0.307335280000000 ] - [ 0.000000000000000, 2.464306980000000, 0.000000000000000 ] - [ -0.020222240000000, 0.000000000000000, 1.776256530000000 ]- # 11 (Ca) - [ 2.774069570000000, 0.000000000000000, -0.081183210000000 ] - [ 0.000000000000000, 2.526657090000000, 0.000000000000000 ] - 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