# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efb95dc3-f375-47ea-a3fe-6d55a4386b21/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 Ca5P8 / C2/m (12) / materials id 28879](https://mdr.nims.go.jp/datasets/01b2b460-6a1d-4bfa-8c59-f42d38505295) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.417753160000000, -5.891852750000000, 0.002837510000000 ] # a - [ 3.417753160000000, 5.891852750000000, 0.002837510000000 ] # b - [ -2.306449910000000, 0.000000000000000, 7.024300690000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.824346380000000, 0.175653620000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.175653620000000, 0.824346380000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.334792350000000, 0.665207650000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.665207650000000, 0.334792350000000, 0.000000000000000 ] mass: 40.078000 - symbol: P # 6 coordinates: [ 0.224793800000000, 0.224793800000000, 0.756031780000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.775206200000000, 0.775206200000000, 0.243968220000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.612988290000000, 0.921096890000000, 0.760111490000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.078903110000000, 0.387011710000000, 0.239888510000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.387011710000000, 0.078903110000000, 0.239888510000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.921096890000000, 0.612988290000000, 0.760111490000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.947302430000000, 0.947302430000000, 0.835356170000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.052697570000000, 0.052697570000000, 0.164643830000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.146255071693760, -0.084862949095257, 0.048023285424747 ] # a* - [ 0.146255071693760, 0.084862949095257, 0.048023285424747 ] # b* - [ -0.000118161293714, 0.000000000000000, 0.142324127484746 ] # c*unit_cell: lattice: - [ 6.835506320000000, 0.000000000000000, 0.005675020000000 ] # a - [ 0.000000000000000, 11.783705500000000, 0.000000000000000 ] # b - [ -2.306449910000000, 0.000000000000000, 7.024300690000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.675653620000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.324346380000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.165207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.834792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.175653620000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.824346380000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.665207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.334792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: P # 11 coordinates: [ 0.224793800000000, 0.000000000000000, 0.756031780000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.775206200000000, 0.000000000000000, 0.243968220000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.767042590000000, 0.154054300000000, 0.760111490000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.232957410000000, 0.154054300000000, 0.239888510000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.232957410000000, 0.845945700000000, 0.239888510000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.767042590000000, 0.845945700000000, 0.760111490000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.947302430000000, 0.000000000000000, 0.835356170000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.052697570000000, 0.000000000000000, 0.164643830000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.724793800000000, 0.500000000000000, 0.756031780000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 20 coordinates: [ 0.275206200000000, 0.500000000000000, 0.243968220000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 21 coordinates: [ 0.267042590000000, 0.654054300000000, 0.760111490000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 22 coordinates: [ 0.732957410000000, 0.654054300000000, 0.239888510000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 23 coordinates: [ 0.732957410000000, 0.345945700000000, 0.239888510000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 24 coordinates: [ 0.267042590000000, 0.345945700000000, 0.760111490000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 25 coordinates: [ 0.447302430000000, 0.500000000000000, 0.835356170000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.552697570000000, 0.500000000000000, 0.164643830000000 ] mass: 30.973762 reduced_to: 18supercell: lattice: - [ 13.671012640000001, 0.000000000000000, 0.011350040000000 ] # a - [ 0.000000000000000, 11.783705500000000, 0.000000000000000 ] # b - [ -4.612899820000000, 0.000000000000000, 14.048601379999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.675653620000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.675653620000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.675653620000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.675653620000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.324346380000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.324346380000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.324346380000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.324346380000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.165207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.165207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.165207650000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.165207650000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.834792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.834792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.834792350000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.834792350000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.175653620000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.175653620000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.175653620000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.175653620000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.824346380000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 30 coordinates: [ 0.500000000000000, 0.824346380000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.824346380000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.824346380000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 33 coordinates: [ 0.000000000000000, 0.665207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 34 coordinates: [ 0.500000000000000, 0.665207650000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.665207650000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 36 coordinates: [ 0.500000000000000, 0.665207650000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.334792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.334792350000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 39 coordinates: [ 0.000000000000000, 0.334792350000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 40 coordinates: [ 0.500000000000000, 0.334792350000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: P # 41 coordinates: [ 0.112396900000000, 0.000000000000000, 0.378015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.612396900000000, 0.000000000000000, 0.378015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.112396900000000, 0.000000000000000, 0.878015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.612396900000000, 0.000000000000000, 0.878015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.387603100000000, 0.000000000000000, 0.121984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.887603100000000, 0.000000000000000, 0.121984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.387603100000000, 0.000000000000000, 0.621984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.887603100000000, 0.000000000000000, 0.621984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.383521295000000, 0.154054300000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.883521295000000, 0.154054300000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.383521295000000, 0.154054300000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.883521295000000, 0.154054300000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.116478705000000, 0.154054300000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.616478705000000, 0.154054300000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.116478705000000, 0.154054300000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.616478705000000, 0.154054300000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.116478705000000, 0.845945700000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.616478705000000, 0.845945700000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.116478705000000, 0.845945700000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.616478705000000, 0.845945700000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.383521295000000, 0.845945700000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.883521295000000, 0.845945700000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.383521295000000, 0.845945700000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.883521295000000, 0.845945700000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.473651215000000, 0.000000000000000, 0.417678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.973651215000000, 0.000000000000000, 0.417678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.473651215000000, 0.000000000000000, 0.917678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.973651215000000, 0.000000000000000, 0.917678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.026348785000000, 0.000000000000000, 0.082321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.526348785000000, 0.000000000000000, 0.082321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.026348785000000, 0.000000000000000, 0.582321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.526348785000000, 0.000000000000000, 0.582321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.362396900000000, 0.500000000000000, 0.378015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 74 coordinates: [ 0.862396900000000, 0.500000000000000, 0.378015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 75 coordinates: [ 0.362396900000000, 0.500000000000000, 0.878015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 76 coordinates: [ 0.862396900000000, 0.500000000000000, 0.878015890000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 77 coordinates: [ 0.137603100000000, 0.500000000000000, 0.121984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 78 coordinates: [ 0.637603100000000, 0.500000000000000, 0.121984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 79 coordinates: [ 0.137603100000000, 0.500000000000000, 0.621984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 80 coordinates: [ 0.637603100000000, 0.500000000000000, 0.621984110000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 81 coordinates: [ 0.133521295000000, 0.654054300000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 82 coordinates: [ 0.633521295000000, 0.654054300000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 83 coordinates: [ 0.133521295000000, 0.654054300000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 84 coordinates: [ 0.633521295000000, 0.654054300000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 85 coordinates: [ 0.366478705000000, 0.654054300000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 86 coordinates: [ 0.866478705000000, 0.654054300000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 87 coordinates: [ 0.366478705000000, 0.654054300000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 88 coordinates: [ 0.866478705000000, 0.654054300000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 89 coordinates: [ 0.366478705000000, 0.345945700000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 90 coordinates: [ 0.866478705000000, 0.345945700000000, 0.119944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 91 coordinates: [ 0.366478705000000, 0.345945700000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 92 coordinates: [ 0.866478705000000, 0.345945700000000, 0.619944255000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 93 coordinates: [ 0.133521295000000, 0.345945700000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 94 coordinates: [ 0.633521295000000, 0.345945700000000, 0.380055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 95 coordinates: [ 0.133521295000000, 0.345945700000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 96 coordinates: [ 0.633521295000000, 0.345945700000000, 0.880055745000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 97 coordinates: [ 0.223651215000000, 0.500000000000000, 0.417678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 98 coordinates: [ 0.723651215000000, 0.500000000000000, 0.417678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 99 coordinates: [ 0.223651215000000, 0.500000000000000, 0.917678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 100 coordinates: [ 0.723651215000000, 0.500000000000000, 0.917678085000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 101 coordinates: [ 0.276348785000000, 0.500000000000000, 0.082321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 102 coordinates: [ 0.776348785000000, 0.500000000000000, 0.082321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 103 coordinates: [ 0.276348785000000, 0.500000000000000, 0.582321915000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 104 coordinates: [ 0.776348785000000, 0.500000000000000, 0.582321915000000 ] mass: 30.973762 reduced_to: 69born_effective_charge:- # 1 (Ca) - [ 3.422234880000000, -0.000000000000000, -0.161341770000000 ] - [ 0.000000000000000, 1.277402320000000, -0.000000000000000 ] - [ -0.009396710000000, 0.000000000000000, 2.961132290000000 ]- # 2 (Ca) - [ 1.787800210000000, 0.000000000000000, 0.140649490000000 ] - [ -0.000000000000000, 2.904354780000000, 0.000000000000000 ] - [ 0.039342230000000, -0.000000000000000, 2.927827080000000 ]- # 3 (Ca) - [ 1.787800210000000, 0.000000000000000, 0.140649490000000 ] - [ -0.000000000000000, 2.904354780000000, 0.000000000000000 ] - [ 0.039342230000000, -0.000000000000000, 2.927827080000000 ]- # 4 (Ca) - [ 2.395989620000000, 0.000000000000000, 0.047059980000000 ] - [ -0.000000000000000, 2.449899570000000, 0.000000000000000 ] - [ 0.001696000000000, -0.000000000000000, 1.749722480000000 ]- # 5 (Ca) - [ 2.395989620000000, 0.000000000000000, 0.047059980000000 ] - [ -0.000000000000000, 2.449899570000000, 0.000000000000000 ] - [ 0.001696000000000, -0.000000000000000, 1.749722480000000 ]- # 6 (P) - [ -3.246952690000000, 0.000000000000000, 0.397366920000000 ] - [ -0.000000000000000, -2.335618420000000, 0.000000000000000 ] - [ 0.573859950000000, -0.000000000000000, -2.391881720000000 ]- # 7 (P) - [ -3.246952690000000, 0.000000000000000, 0.397366920000000 ] - [ -0.000000000000000, -2.335618420000000, 0.000000000000000 ] - 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