# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81111c7d-9f9e-4a01-b961-e6a623a7f82f/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 Ca3AlAs3 / Pnma (62) / materials id 17186](https://mdr.nims.go.jp/datasets/3bbdbc3a-6ade-42c3-a720-c17f189c53d2) ## 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: - [ 12.096604700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.173666790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.226491820000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.939267420000000, 0.750000000000000, 0.798040620000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.060732580000000, 0.250000000000000, 0.201959380000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.560732580000000, 0.250000000000000, 0.298040620000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.439267420000000, 0.750000000000000, 0.701959380000000 ] mass: 26.981539 - symbol: Ca # 5 coordinates: [ 0.851526930000000, 0.250000000000000, 0.000823540000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.351526930000000, 0.250000000000000, 0.499176460000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.148473070000000, 0.750000000000000, 0.999176460000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.227743050000000, 0.750000000000000, 0.286822080000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.434494820000000, 0.750000000000000, 0.107649070000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.565505180000000, 0.250000000000000, 0.892350930000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.934494820000000, 0.750000000000000, 0.392350930000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.065505180000000, 0.250000000000000, 0.607649070000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.272256950000000, 0.250000000000000, 0.786822080000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.727743050000000, 0.750000000000000, 0.213177920000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.772256950000000, 0.250000000000000, 0.713177920000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.648473070000000, 0.750000000000000, 0.500823540000000 ] mass: 40.078000 - symbol: As # 17 coordinates: [ 0.458689170000000, 0.750000000000000, 0.351876050000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.541310830000000, 0.250000000000000, 0.648123950000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.958689170000000, 0.750000000000000, 0.148123950000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.041310830000000, 0.250000000000000, 0.851876050000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.395227670000000, 0.750000000000000, 0.886485170000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.604772330000000, 0.250000000000000, 0.113514830000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.895227670000000, 0.750000000000000, 0.613514830000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.104772330000000, 0.250000000000000, 0.386485170000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.251282380000000, 0.750000000000000, 0.623700100000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.748717620000000, 0.250000000000000, 0.376299900000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.751282380000000, 0.750000000000000, 0.876299900000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.248717620000000, 0.250000000000000, 0.123700100000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.082667824964141, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.239597469159727, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075605838162458 ] # c*unit_cell: lattice: - [ 12.096604700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.173666790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.226491820000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.939267420000000, 0.750000000000000, 0.798040620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.060732580000000, 0.250000000000000, 0.201959380000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.560732580000000, 0.250000000000000, 0.298040620000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.439267420000000, 0.750000000000000, 0.701959380000000 ] mass: 26.981539 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.851526930000000, 0.250000000000000, 0.000823540000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.351526930000000, 0.250000000000000, 0.499176460000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.148473070000000, 0.750000000000000, 0.999176460000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.227743050000000, 0.750000000000000, 0.286822080000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.434494820000000, 0.750000000000000, 0.107649070000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.565505180000000, 0.250000000000000, 0.892350930000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.934494820000000, 0.750000000000000, 0.392350930000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.065505180000000, 0.250000000000000, 0.607649070000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.272256950000000, 0.250000000000000, 0.786822080000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.727743050000000, 0.750000000000000, 0.213177920000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.772256950000000, 0.250000000000000, 0.713177920000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.648473070000000, 0.750000000000000, 0.500823540000000 ] mass: 40.078000 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.458689170000000, 0.750000000000000, 0.351876050000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.541310830000000, 0.250000000000000, 0.648123950000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.958689170000000, 0.750000000000000, 0.148123950000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.041310830000000, 0.250000000000000, 0.851876050000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.395227670000000, 0.750000000000000, 0.886485170000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.604772330000000, 0.250000000000000, 0.113514830000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.895227670000000, 0.750000000000000, 0.613514830000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.104772330000000, 0.250000000000000, 0.386485170000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.251282380000000, 0.750000000000000, 0.623700100000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.748717620000000, 0.250000000000000, 0.376299900000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.751282380000000, 0.750000000000000, 0.876299900000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.248717620000000, 0.250000000000000, 0.123700100000000 ] mass: 74.921600 reduced_to: 28supercell: lattice: - [ 12.096604700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.521000370000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.226491820000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.939267420000000, 0.250000000000000, 0.798040620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.939267420000000, 0.583333333333333, 0.798040620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.939267420000000, 0.916666666666667, 0.798040620000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.060732580000000, 0.083333333333333, 0.201959380000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.060732580000000, 0.416666666666667, 0.201959380000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 6 coordinates: [ 0.060732580000000, 0.750000000000000, 0.201959380000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 7 coordinates: [ 0.560732580000000, 0.083333333333333, 0.298040620000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.560732580000000, 0.416666666666667, 0.298040620000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.560732580000000, 0.750000000000000, 0.298040620000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.439267420000000, 0.250000000000000, 0.701959380000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.439267420000000, 0.583333333333333, 0.701959380000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.439267420000000, 0.916666666666667, 0.701959380000000 ] mass: 26.981539 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.851526930000000, 0.083333333333333, 0.000823540000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.851526930000000, 0.416666666666667, 0.000823540000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.851526930000000, 0.750000000000000, 0.000823540000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.351526930000000, 0.083333333333333, 0.499176460000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.351526930000000, 0.416666666666667, 0.499176460000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.351526930000000, 0.750000000000000, 0.499176460000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 19 coordinates: [ 0.148473070000000, 0.250000000000000, 0.999176460000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.148473070000000, 0.583333333333333, 0.999176460000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.148473070000000, 0.916666666666667, 0.999176460000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.227743050000000, 0.250000000000000, 0.286822080000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.227743050000000, 0.583333333333333, 0.286822080000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 24 coordinates: [ 0.227743050000000, 0.916666666666667, 0.286822080000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.434494820000000, 0.250000000000000, 0.107649070000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.434494820000000, 0.583333333333333, 0.107649070000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.434494820000000, 0.916666666666667, 0.107649070000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.565505180000000, 0.083333333333333, 0.892350930000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.565505180000000, 0.416666666666667, 0.892350930000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.565505180000000, 0.750000000000000, 0.892350930000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.934494820000000, 0.250000000000000, 0.392350930000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.934494820000000, 0.583333333333333, 0.392350930000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.934494820000000, 0.916666666666667, 0.392350930000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 34 coordinates: [ 0.065505180000000, 0.083333333333333, 0.607649070000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 35 coordinates: [ 0.065505180000000, 0.416666666666667, 0.607649070000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 36 coordinates: [ 0.065505180000000, 0.750000000000000, 0.607649070000000 ] mass: 40.078000 reduced_to: 34 - symbol: Ca # 37 coordinates: [ 0.272256950000000, 0.083333333333333, 0.786822080000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.272256950000000, 0.416666666666667, 0.786822080000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.272256950000000, 0.750000000000000, 0.786822080000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.727743050000000, 0.250000000000000, 0.213177920000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.727743050000000, 0.583333333333333, 0.213177920000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 42 coordinates: [ 0.727743050000000, 0.916666666666667, 0.213177920000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 43 coordinates: [ 0.772256950000000, 0.083333333333333, 0.713177920000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 44 coordinates: [ 0.772256950000000, 0.416666666666667, 0.713177920000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 45 coordinates: [ 0.772256950000000, 0.750000000000000, 0.713177920000000 ] mass: 40.078000 reduced_to: 43 - symbol: Ca # 46 coordinates: [ 0.648473070000000, 0.250000000000000, 0.500823540000000 ] mass: 40.078000 reduced_to: 46 - symbol: Ca # 47 coordinates: [ 0.648473070000000, 0.583333333333333, 0.500823540000000 ] mass: 40.078000 reduced_to: 46 - symbol: Ca # 48 coordinates: [ 0.648473070000000, 0.916666666666667, 0.500823540000000 ] mass: 40.078000 reduced_to: 46 - symbol: As # 49 coordinates: [ 0.458689170000000, 0.250000000000000, 0.351876050000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.458689170000000, 0.583333333333333, 0.351876050000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.458689170000000, 0.916666666666667, 0.351876050000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.541310830000000, 0.083333333333333, 0.648123950000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 53 coordinates: [ 0.541310830000000, 0.416666666666667, 0.648123950000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 54 coordinates: [ 0.541310830000000, 0.750000000000000, 0.648123950000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 55 coordinates: [ 0.958689170000000, 0.250000000000000, 0.148123950000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.958689170000000, 0.583333333333333, 0.148123950000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.958689170000000, 0.916666666666667, 0.148123950000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.041310830000000, 0.083333333333333, 0.851876050000000 ] mass: 74.921600 reduced_to: 58 - symbol: As # 59 coordinates: [ 0.041310830000000, 0.416666666666667, 0.851876050000000 ] mass: 74.921600 reduced_to: 58 - symbol: As # 60 coordinates: [ 0.041310830000000, 0.750000000000000, 0.851876050000000 ] mass: 74.921600 reduced_to: 58 - symbol: As # 61 coordinates: [ 0.395227670000000, 0.250000000000000, 0.886485170000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.395227670000000, 0.583333333333333, 0.886485170000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.395227670000000, 0.916666666666667, 0.886485170000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.604772330000000, 0.083333333333333, 0.113514830000000 ] mass: 74.921600 reduced_to: 64 - symbol: As # 65 coordinates: [ 0.604772330000000, 0.416666666666667, 0.113514830000000 ] mass: 74.921600 reduced_to: 64 - symbol: As # 66 coordinates: [ 0.604772330000000, 0.750000000000000, 0.113514830000000 ] mass: 74.921600 reduced_to: 64 - symbol: As # 67 coordinates: [ 0.895227670000000, 0.250000000000000, 0.613514830000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 68 coordinates: [ 0.895227670000000, 0.583333333333333, 0.613514830000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 69 coordinates: [ 0.895227670000000, 0.916666666666667, 0.613514830000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 70 coordinates: [ 0.104772330000000, 0.083333333333333, 0.386485170000000 ] mass: 74.921600 reduced_to: 70 - symbol: As # 71 coordinates: [ 0.104772330000000, 0.416666666666667, 0.386485170000000 ] mass: 74.921600 reduced_to: 70 - symbol: As # 72 coordinates: [ 0.104772330000000, 0.750000000000000, 0.386485170000000 ] mass: 74.921600 reduced_to: 70 - symbol: As # 73 coordinates: [ 0.251282380000000, 0.250000000000000, 0.623700100000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.251282380000000, 0.583333333333333, 0.623700100000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.251282380000000, 0.916666666666667, 0.623700100000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.748717620000000, 0.083333333333333, 0.376299900000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 77 coordinates: [ 0.748717620000000, 0.416666666666667, 0.376299900000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 78 coordinates: [ 0.748717620000000, 0.750000000000000, 0.376299900000000 ] mass: 74.921600 reduced_to: 76 - symbol: As # 79 coordinates: [ 0.751282380000000, 0.250000000000000, 0.876299900000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.751282380000000, 0.583333333333333, 0.876299900000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.751282380000000, 0.916666666666667, 0.876299900000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.248717620000000, 0.083333333333333, 0.123700100000000 ] mass: 74.921600 reduced_to: 82 - symbol: As # 83 coordinates: [ 0.248717620000000, 0.416666666666667, 0.123700100000000 ] mass: 74.921600 reduced_to: 82 - symbol: As # 84 coordinates: [ 0.248717620000000, 0.750000000000000, 0.123700100000000 ] mass: 74.921600 reduced_to: 82born_effective_charge:- # 1 (Al) - [ 1.818721760000000, 0.000000000000000, 0.016589900000000 ] - [ 0.000000000000000, 2.766739030000000, 0.000000000000000 ] - [ -0.342365750000000, 0.000000000000000, 1.832976440000000 ]- # 2 (Al) - [ 1.818721760000000, 0.000000000000000, 0.016589900000000 ] - [ 0.000000000000000, 2.766739030000000, 0.000000000000000 ] - [ -0.342365750000000, 0.000000000000000, 1.832976440000000 ]- # 3 (Al) - [ 1.818721760000000, 0.000000000000000, -0.016589900000000 ] - [ 0.000000000000000, 2.766739030000000, 0.000000000000000 ] - [ 0.342365750000000, 0.000000000000000, 1.832976440000000 ]- # 4 (Al) - [ 1.818721760000000, 0.000000000000000, -0.016589900000000 ] - [ 0.000000000000000, 2.766739030000000, 0.000000000000000 ] - [ 0.342365750000000, 0.000000000000000, 1.832976440000000 ]- # 5 (Ca) - [ 2.028929360000000, 0.000000000000000, 0.276646260000000 ] - [ 0.000000000000000, 2.534434120000000, 0.000000000000000 ] - [ -0.090446670000000, 0.000000000000000, 2.692126870000000 ]- # 6 (Ca) - [ 2.028929360000000, 0.000000000000000, -0.276646260000000 ] - [ 0.000000000000000, 2.534434120000000, 0.000000000000000 ] - [ 0.090446670000000, 0.000000000000000, 2.692126870000000 ]- # 7 (Ca) - [ 2.028929360000000, 0.000000000000000, 0.276646260000000 ] - [ 0.000000000000000, 2.534434120000000, 0.000000000000000 ] - [ -0.090446670000000, 0.000000000000000, 2.692126870000000 ]- # 8 (Ca) - [ 2.072540280000000, 0.000000000000000, 0.265009780000000 ] - [ 0.000000000000000, 2.442395720000000, 0.000000000000000 ] - [ 0.055725050000000, 0.000000000000000, 1.758849230000000 ]- # 9 (Ca) - [ 2.761931060000000, 0.000000000000000, 0.253930450000000 ] - [ 0.000000000000000, 2.377902570000000, 0.000000000000000 ] - [ 0.566624150000000, 0.000000000000000, 2.441990210000000 ]- # 10 (Ca) - [ 2.761931060000000, 0.000000000000000, 0.253930450000000 ] - [ 0.000000000000000, 2.377902570000000, 0.000000000000000 ] - [ 0.566624150000000, 0.000000000000000, 2.441990210000000 ]- # 11 (Ca) - [ 2.761931060000000, 0.000000000000000, -0.253930450000000 ] - [ 0.000000000000000, 2.377902570000000, 0.000000000000000 ] - 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