# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/892438b1-2b97-4d6c-9998-915c7446045b/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 Ca4Si6Pb6Cl2O21 / P6_3/m (176) / materials id 558268](https://mdr.nims.go.jp/datasets/bd64f28c-de60-4229-948e-b2da1486f516) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.101854930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.050927460000000, 8.748462979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.241542980000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.993311250000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006688750000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.493311250000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506688750000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 40.078000 - symbol: Si # 9 coordinates: [ 0.396811770000000, 0.973031310000000, 0.635724650000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.973031310000000, 0.576219530000000, 0.135724650000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.576219530000000, 0.603188230000000, 0.864275350000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.026968690000000, 0.423780470000000, 0.864275350000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.423780470000000, 0.396811770000000, 0.364275350000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.973031310000000, 0.576219530000000, 0.364275350000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.423780470000000, 0.396811770000000, 0.135724650000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.603188230000000, 0.026968690000000, 0.135724650000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.603188230000000, 0.026968690000000, 0.364275350000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.026968690000000, 0.423780470000000, 0.635724650000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.576219530000000, 0.603188230000000, 0.635724650000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.396811770000000, 0.973031310000000, 0.864275350000000 ] mass: 28.085500 - symbol: Pb # 21 coordinates: [ 0.734575200000000, 0.989789210000000, 0.890526310000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.265424800000000, 0.010210790000000, 0.390526310000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.744785970000000, 0.734575200000000, 0.390526310000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.744785970000000, 0.734575200000000, 0.109473690000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.010210790000000, 0.744785970000000, 0.890526310000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.989789210000000, 0.255214030000000, 0.390526310000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.255214030000000, 0.265424800000000, 0.890526310000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.989789210000000, 0.255214030000000, 0.109473690000000 ] mass: 207.200000 - symbol: Pb # 29 coordinates: [ 0.255214030000000, 0.265424800000000, 0.609473690000000 ] mass: 207.200000 - symbol: Pb # 30 coordinates: [ 0.010210790000000, 0.744785970000000, 0.609473690000000 ] mass: 207.200000 - symbol: Pb # 31 coordinates: [ 0.265424800000000, 0.010210790000000, 0.109473690000000 ] mass: 207.200000 - symbol: Pb # 32 coordinates: [ 0.734575200000000, 0.989789210000000, 0.609473690000000 ] mass: 207.200000 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: O # 37 coordinates: [ 0.312378040000000, 0.925963190000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.744409720000000, 0.074195630000000, 0.054983760000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.687621960000000, 0.074036810000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.528190560000000, 0.148897720000000, 0.628526340000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.608646200000000, 0.465157290000000, 0.120680140000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.386414840000000, 0.312378040000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.074195630000000, 0.329785930000000, 0.945016240000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.143488880000000, 0.608646200000000, 0.879319860000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.329785930000000, 0.255590280000000, 0.445016240000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.856511120000000, 0.391353800000000, 0.379319860000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.465157290000000, 0.856511120000000, 0.879319860000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.670214070000000, 0.744409720000000, 0.554983760000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.925804370000000, 0.670214070000000, 0.445016240000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.608646200000000, 0.465157290000000, 0.379319860000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.391353800000000, 0.534842710000000, 0.620680140000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.148897720000000, 0.620707150000000, 0.371473660000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.620707150000000, 0.471809440000000, 0.871473660000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.670214070000000, 0.744409720000000, 0.945016240000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.925804370000000, 0.670214070000000, 0.054983760000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.534842710000000, 0.143488880000000, 0.379319860000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.471809440000000, 0.851102280000000, 0.371473660000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.528190560000000, 0.148897720000000, 0.871473660000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.074036810000000, 0.386414840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.379292850000000, 0.528190560000000, 0.371473660000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.534842710000000, 0.143488880000000, 0.120680140000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.744409720000000, 0.074195630000000, 0.445016240000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.255590280000000, 0.925804370000000, 0.554983760000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.856511120000000, 0.391353800000000, 0.120680140000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.148897720000000, 0.620707150000000, 0.128526340000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.471809440000000, 0.851102280000000, 0.128526340000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.391353800000000, 0.534842710000000, 0.879319860000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.613585160000000, 0.687621960000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.074195630000000, 0.329785930000000, 0.554983760000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.620707150000000, 0.471809440000000, 0.628526340000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.379292850000000, 0.528190560000000, 0.128526340000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.465157290000000, 0.856511120000000, 0.620680140000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.329785930000000, 0.255590280000000, 0.054983760000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.851102280000000, 0.379292850000000, 0.871473660000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.143488880000000, 0.608646200000000, 0.620680140000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.925963190000000, 0.613585160000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.851102280000000, 0.379292850000000, 0.628526340000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.255590280000000, 0.925804370000000, 0.945016240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.098991720523549, 0.057152896531436, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114305793176026, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075519899871971 ] # c*unit_cell: lattice: - [ 10.101854930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.050927460000000, 8.748462979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.241542980000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.993311250000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006688750000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.493311250000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506688750000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.396811770000000, 0.973031310000000, 0.635724650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.973031310000000, 0.576219530000000, 0.135724650000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.576219530000000, 0.603188230000000, 0.864275350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.026968690000000, 0.423780470000000, 0.864275350000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.423780470000000, 0.396811770000000, 0.364275350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.973031310000000, 0.576219530000000, 0.364275350000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.423780470000000, 0.396811770000000, 0.135724650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.603188230000000, 0.026968690000000, 0.135724650000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.603188230000000, 0.026968690000000, 0.364275350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.026968690000000, 0.423780470000000, 0.635724650000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.576219530000000, 0.603188230000000, 0.635724650000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.396811770000000, 0.973031310000000, 0.864275350000000 ] mass: 28.085500 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.734575200000000, 0.989789210000000, 0.890526310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.265424800000000, 0.010210790000000, 0.390526310000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.744785970000000, 0.734575200000000, 0.390526310000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.744785970000000, 0.734575200000000, 0.109473690000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.010210790000000, 0.744785970000000, 0.890526310000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.989789210000000, 0.255214030000000, 0.390526310000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.255214030000000, 0.265424800000000, 0.890526310000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.989789210000000, 0.255214030000000, 0.109473690000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.255214030000000, 0.265424800000000, 0.609473690000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.010210790000000, 0.744785970000000, 0.609473690000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.265424800000000, 0.010210790000000, 0.109473690000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.734575200000000, 0.989789210000000, 0.609473690000000 ] mass: 207.200000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.312378040000000, 0.925963190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.744409720000000, 0.074195630000000, 0.054983760000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.687621960000000, 0.074036810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.528190560000000, 0.148897720000000, 0.628526340000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.608646200000000, 0.465157290000000, 0.120680140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.386414840000000, 0.312378040000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.074195630000000, 0.329785930000000, 0.945016240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.143488880000000, 0.608646200000000, 0.879319860000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.329785930000000, 0.255590280000000, 0.445016240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.856511120000000, 0.391353800000000, 0.379319860000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.465157290000000, 0.856511120000000, 0.879319860000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.670214070000000, 0.744409720000000, 0.554983760000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.925804370000000, 0.670214070000000, 0.445016240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.608646200000000, 0.465157290000000, 0.379319860000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.391353800000000, 0.534842710000000, 0.620680140000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.148897720000000, 0.620707150000000, 0.371473660000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.620707150000000, 0.471809440000000, 0.871473660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.670214070000000, 0.744409720000000, 0.945016240000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.925804370000000, 0.670214070000000, 0.054983760000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.534842710000000, 0.143488880000000, 0.379319860000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.471809440000000, 0.851102280000000, 0.371473660000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.528190560000000, 0.148897720000000, 0.871473660000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.074036810000000, 0.386414840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.379292850000000, 0.528190560000000, 0.371473660000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.534842710000000, 0.143488880000000, 0.120680140000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.744409720000000, 0.074195630000000, 0.445016240000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.255590280000000, 0.925804370000000, 0.554983760000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.856511120000000, 0.391353800000000, 0.120680140000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.148897720000000, 0.620707150000000, 0.128526340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.471809440000000, 0.851102280000000, 0.128526340000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.391353800000000, 0.534842710000000, 0.879319860000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.613585160000000, 0.687621960000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.074195630000000, 0.329785930000000, 0.554983760000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.620707150000000, 0.471809440000000, 0.628526340000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.379292850000000, 0.528190560000000, 0.128526340000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.465157290000000, 0.856511120000000, 0.620680140000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.329785930000000, 0.255590280000000, 0.054983760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.851102280000000, 0.379292850000000, 0.871473660000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.143488880000000, 0.608646200000000, 0.620680140000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.925963190000000, 0.613585160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.851102280000000, 0.379292850000000, 0.628526340000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.255590280000000, 0.925804370000000, 0.945016240000000 ] mass: 15.999400 reduced_to: 78supercell: lattice: - [ 10.101854930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.050927460000000, 8.748462979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.241542980000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.993311250000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006688750000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.493311250000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506688750000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - 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