1461 lines
51 KiBLFS
YAML
1461 lines
51 KiBLFS
YAML
phonopy:
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version: "2.29.1"
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frequency_unit_conversion_factor: 15.633302
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symmetry_tolerance: 1.00000e-05
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configuration:
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dim: "1 1 1"
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qpoints: "0 0 0"
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eigenvectors: ".TRUE."
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hdf5: ".TRUE."
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anime_type: "V_SIM"
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anime: "0 0 0"
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physical_unit:
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atomic_mass: "AMU"
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length: "angstrom"
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force: "eV/angstrom"
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force_constants: "eV/angstrom^2"
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space_group:
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type: "P6_3mc"
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number: 186
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Hall_symbol: "P 6c -2c"
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supercell_matrix:
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- [ 1, 0, 0 ]
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- [ 0, 1, 0 ]
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- [ 0, 0, 1 ]
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primitive_cell:
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lattice:
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- [ 12.352178336363620, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 10.697298473463119, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 10.109767160404310 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.125000000000000, 0.083333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 2
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coordinates: [ 0.124999992500001, 0.416666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 3
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coordinates: [ 0.000000000000000, 0.999999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 4
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coordinates: [ 0.000000000000000, 0.000000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 5
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coordinates: [ 0.000000000000000, 0.333333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 6
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coordinates: [ 0.000000000000000, 0.166666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 7
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coordinates: [ 0.124999992500001, 0.249999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 8
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coordinates: [ 0.124999992500001, 0.250000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 9
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coordinates: [ 0.125000000000000, 0.583333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 10
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coordinates: [ 0.124999992500001, 0.916666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 11
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coordinates: [ 0.000000000000000, 0.499999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 12
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coordinates: [ 0.000000000000000, 0.500000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 13
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coordinates: [ 0.000000000000000, 0.833333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 14
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coordinates: [ 0.000000000000000, 0.666666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 15
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coordinates: [ 0.124999992500001, 0.749999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 16
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coordinates: [ 0.124999992500001, 0.750000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 17
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coordinates: [ 0.375000000000000, 0.083333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 18
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coordinates: [ 0.374999992500001, 0.416666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 19
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coordinates: [ 0.250000000000000, 0.999999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 20
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coordinates: [ 0.250000000000000, 0.000000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 21
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coordinates: [ 0.250000000000000, 0.333333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 22
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coordinates: [ 0.250000000000000, 0.166666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 23
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coordinates: [ 0.374999992500001, 0.249999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 24
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coordinates: [ 0.374999992500001, 0.250000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 25
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coordinates: [ 0.375000000000000, 0.583333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 26
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coordinates: [ 0.374999992500001, 0.916666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 27
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coordinates: [ 0.250000000000000, 0.499999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 28
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coordinates: [ 0.250000000000000, 0.500000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 29
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coordinates: [ 0.250000000000000, 0.833333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 30
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coordinates: [ 0.250000000000000, 0.666666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 31
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coordinates: [ 0.374999992500001, 0.749999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 32
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coordinates: [ 0.374999992500001, 0.750000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 33
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coordinates: [ 0.625000000000000, 0.083333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 34
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coordinates: [ 0.624999992500001, 0.416666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 35
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coordinates: [ 0.500000000000000, 0.999999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 36
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coordinates: [ 0.500000000000000, 0.000000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 37
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coordinates: [ 0.500000000000000, 0.333333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 38
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coordinates: [ 0.500000000000000, 0.166666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 39
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coordinates: [ 0.624999992500001, 0.249999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 40
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coordinates: [ 0.624999992500001, 0.250000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 41
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coordinates: [ 0.625000000000000, 0.583333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 42
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coordinates: [ 0.624999992500001, 0.916666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 43
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coordinates: [ 0.500000000000000, 0.499999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 44
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coordinates: [ 0.500000000000000, 0.500000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 45
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coordinates: [ 0.500000000000000, 0.833333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 46
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coordinates: [ 0.500000000000000, 0.666666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 47
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coordinates: [ 0.624999992500001, 0.749999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 48
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coordinates: [ 0.624999992500001, 0.750000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 49
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coordinates: [ 0.875000000000000, 0.083333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 50
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coordinates: [ 0.874999992500001, 0.416666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 51
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coordinates: [ 0.750000000000000, 0.999999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 52
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coordinates: [ 0.750000000000000, 0.000000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 53
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coordinates: [ 0.750000000000000, 0.333333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 54
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coordinates: [ 0.750000000000000, 0.166666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 55
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coordinates: [ 0.874999992500001, 0.249999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 56
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coordinates: [ 0.874999992500001, 0.250000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 57
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coordinates: [ 0.875000000000000, 0.583333465258759, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 58
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coordinates: [ 0.874999992500001, 0.916666557241245, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 59
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coordinates: [ 0.750000000000000, 0.499999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 60
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coordinates: [ 0.750000000000000, 0.500000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: Si # 61
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coordinates: [ 0.750000000000000, 0.833333442758755, 0.249905292853713 ]
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mass: 28.085500
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- symbol: Si # 62
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coordinates: [ 0.750000000000000, 0.666666542241247, 0.749905292853713 ]
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mass: 28.085500
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- symbol: Si # 63
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coordinates: [ 0.874999992500001, 0.749999869708208, 0.999847910460499 ]
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mass: 28.085500
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- symbol: Si # 64
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coordinates: [ 0.874999992500001, 0.750000130291792, 0.499847910460499 ]
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mass: 28.085500
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- symbol: C # 65
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coordinates: [ 0.125000000000000, 0.083333475899311, 0.437940895321683 ]
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mass: 12.010700
|
|
- symbol: C # 66
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coordinates: [ 0.124999992500001, 0.416666546600693, 0.937940865321680 ]
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mass: 12.010700
|
|
- symbol: C # 67
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|
coordinates: [ 0.000000000000000, 0.999999993784452, 0.187295917364111 ]
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mass: 12.010700
|
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- symbol: C # 68
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coordinates: [ 0.000000000000000, 0.000000006215547, 0.687295917364111 ]
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mass: 12.010700
|
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- symbol: C # 69
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coordinates: [ 0.000000000000000, 0.333333453399307, 0.437940895321683 ]
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mass: 12.010700
|
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- symbol: C # 70
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|
coordinates: [ 0.000000000000000, 0.166666531600695, 0.937940865321680 ]
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mass: 12.010700
|
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- symbol: C # 71
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coordinates: [ 0.124999992500001, 0.249999993784453, 0.187295917364111 ]
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mass: 12.010700
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- symbol: C # 72
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coordinates: [ 0.124999992500001, 0.250000006215548, 0.687295917364111 ]
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mass: 12.010700
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- symbol: C # 73
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coordinates: [ 0.125000000000000, 0.583333475899311, 0.437940895321683 ]
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mass: 12.010700
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- symbol: C # 74
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coordinates: [ 0.124999992500001, 0.916666546600693, 0.937940865321680 ]
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mass: 12.010700
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- symbol: C # 75
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coordinates: [ 0.000000000000000, 0.499999993784452, 0.187295917364111 ]
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mass: 12.010700
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- symbol: C # 76
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coordinates: [ 0.000000000000000, 0.500000006215547, 0.687295917364111 ]
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mass: 12.010700
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- symbol: C # 77
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coordinates: [ 0.000000000000000, 0.833333453399307, 0.437940895321683 ]
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mass: 12.010700
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- symbol: C # 78
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coordinates: [ 0.000000000000000, 0.666666531600695, 0.937940865321680 ]
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mass: 12.010700
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- symbol: C # 79
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coordinates: [ 0.124999992500001, 0.749999993784453, 0.187295917364111 ]
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mass: 12.010700
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- symbol: C # 80
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coordinates: [ 0.124999992500001, 0.750000006215547, 0.687295917364111 ]
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mass: 12.010700
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- symbol: C # 81
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coordinates: [ 0.375000000000000, 0.083333475899311, 0.437940895321683 ]
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mass: 12.010700
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- symbol: C # 82
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coordinates: [ 0.374999992500001, 0.416666546600693, 0.937940865321680 ]
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mass: 12.010700
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- symbol: C # 83
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coordinates: [ 0.250000000000000, 0.999999993784452, 0.187295917364111 ]
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mass: 12.010700
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- symbol: C # 84
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coordinates: [ 0.250000000000000, 0.000000006215547, 0.687295917364111 ]
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mass: 12.010700
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- symbol: C # 85
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coordinates: [ 0.250000000000000, 0.333333453399307, 0.437940895321683 ]
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mass: 12.010700
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- symbol: C # 86
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coordinates: [ 0.250000000000000, 0.166666531600695, 0.937940865321680 ]
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mass: 12.010700
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- symbol: C # 87
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coordinates: [ 0.374999992500001, 0.249999993784453, 0.187295917364111 ]
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mass: 12.010700
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- symbol: C # 88
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coordinates: [ 0.374999992500001, 0.250000006215548, 0.687295917364111 ]
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mass: 12.010700
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- symbol: C # 89
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coordinates: [ 0.375000000000000, 0.583333475899311, 0.437940895321683 ]
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mass: 12.010700
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- symbol: C # 90
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coordinates: [ 0.374999992500001, 0.916666546600693, 0.937940865321680 ]
|
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mass: 12.010700
|
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- symbol: C # 91
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coordinates: [ 0.250000000000000, 0.499999993784452, 0.187295917364111 ]
|
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mass: 12.010700
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- symbol: C # 92
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coordinates: [ 0.250000000000000, 0.500000006215547, 0.687295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 93
|
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coordinates: [ 0.250000000000000, 0.833333453399307, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 94
|
|
coordinates: [ 0.250000000000000, 0.666666531600695, 0.937940865321680 ]
|
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mass: 12.010700
|
|
- symbol: C # 95
|
|
coordinates: [ 0.374999992500001, 0.749999993784453, 0.187295917364111 ]
|
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mass: 12.010700
|
|
- symbol: C # 96
|
|
coordinates: [ 0.374999992500001, 0.750000006215547, 0.687295917364111 ]
|
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mass: 12.010700
|
|
- symbol: C # 97
|
|
coordinates: [ 0.625000000000000, 0.083333475899311, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 98
|
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coordinates: [ 0.624999992500001, 0.416666546600693, 0.937940865321680 ]
|
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mass: 12.010700
|
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- symbol: C # 99
|
|
coordinates: [ 0.500000000000000, 0.999999993784452, 0.187295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 100
|
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coordinates: [ 0.500000000000000, 0.000000006215547, 0.687295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 101
|
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coordinates: [ 0.500000000000000, 0.333333453399307, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 102
|
|
coordinates: [ 0.500000000000000, 0.166666531600695, 0.937940865321680 ]
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mass: 12.010700
|
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- symbol: C # 103
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|
coordinates: [ 0.624999992500001, 0.249999993784453, 0.187295917364111 ]
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mass: 12.010700
|
|
- symbol: C # 104
|
|
coordinates: [ 0.624999992500001, 0.250000006215548, 0.687295917364111 ]
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mass: 12.010700
|
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- symbol: C # 105
|
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coordinates: [ 0.625000000000000, 0.583333475899311, 0.437940895321683 ]
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mass: 12.010700
|
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- symbol: C # 106
|
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coordinates: [ 0.624999992500001, 0.916666546600693, 0.937940865321680 ]
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mass: 12.010700
|
|
- symbol: C # 107
|
|
coordinates: [ 0.500000000000000, 0.499999993784452, 0.187295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 108
|
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coordinates: [ 0.500000000000000, 0.500000006215547, 0.687295917364111 ]
|
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mass: 12.010700
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- symbol: C # 109
|
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coordinates: [ 0.500000000000000, 0.833333453399307, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 110
|
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coordinates: [ 0.500000000000000, 0.666666531600695, 0.937940865321680 ]
|
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mass: 12.010700
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- symbol: C # 111
|
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coordinates: [ 0.624999992500001, 0.749999993784453, 0.187295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 112
|
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coordinates: [ 0.624999992500001, 0.750000006215547, 0.687295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 113
|
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coordinates: [ 0.875000000000000, 0.083333475899311, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 114
|
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coordinates: [ 0.874999992500001, 0.416666546600693, 0.937940865321680 ]
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mass: 12.010700
|
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- symbol: C # 115
|
|
coordinates: [ 0.750000000000000, 0.999999993784452, 0.187295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 116
|
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coordinates: [ 0.750000000000000, 0.000000006215547, 0.687295917364111 ]
|
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mass: 12.010700
|
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- symbol: C # 117
|
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coordinates: [ 0.750000000000000, 0.333333453399307, 0.437940895321683 ]
|
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mass: 12.010700
|
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- symbol: C # 118
|
|
coordinates: [ 0.750000000000000, 0.166666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
- symbol: C # 119
|
|
coordinates: [ 0.874999992500001, 0.249999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
- symbol: C # 120
|
|
coordinates: [ 0.874999992500001, 0.250000006215548, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
- symbol: C # 121
|
|
coordinates: [ 0.875000000000000, 0.583333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
- symbol: C # 122
|
|
coordinates: [ 0.874999992500001, 0.916666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
- symbol: C # 123
|
|
coordinates: [ 0.750000000000000, 0.499999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
- symbol: C # 124
|
|
coordinates: [ 0.750000000000000, 0.500000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
- symbol: C # 125
|
|
coordinates: [ 0.750000000000000, 0.833333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
- symbol: C # 126
|
|
coordinates: [ 0.750000000000000, 0.666666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
- symbol: C # 127
|
|
coordinates: [ 0.874999992500001, 0.749999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
- symbol: C # 128
|
|
coordinates: [ 0.874999992500001, 0.750000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reciprocal_lattice: # without 2pi
|
|
- [ 0.080957380372019, 0.000000000000000, 0.000000000000000 ] # a*
|
|
- [ 0.000000000000000, 0.093481546063308, 0.000000000000000 ] # b*
|
|
- [ 0.000000000000000, 0.000000000000000, 0.098914246404861 ] # c*
|
|
|
|
unit_cell:
|
|
lattice:
|
|
- [ 12.352178336363620, 0.000000000000000, 0.000000000000000 ] # a
|
|
- [ 0.000000000000000, 10.697298473463119, 0.000000000000000 ] # b
|
|
- [ 0.000000000000000, 0.000000000000000, 10.109767160404310 ] # c
|
|
points:
|
|
- symbol: Si # 1
|
|
coordinates: [ 0.125000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 2
|
|
coordinates: [ 0.124999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 2
|
|
- symbol: Si # 3
|
|
coordinates: [ 0.000000000000000, -0.000000130291792, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 3
|
|
- symbol: Si # 4
|
|
coordinates: [ -0.000000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 4
|
|
- symbol: Si # 5
|
|
coordinates: [ -0.000000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 5
|
|
- symbol: Si # 6
|
|
coordinates: [ 0.000000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 6
|
|
- symbol: Si # 7
|
|
coordinates: [ 0.124999992500001, 0.249999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 7
|
|
- symbol: Si # 8
|
|
coordinates: [ 0.124999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 8
|
|
- symbol: Si # 9
|
|
coordinates: [ 0.125000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 9
|
|
- symbol: Si # 10
|
|
coordinates: [ 0.124999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 10
|
|
- symbol: Si # 11
|
|
coordinates: [ 0.000000000000000, 0.499999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 11
|
|
- symbol: Si # 12
|
|
coordinates: [ 0.000000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 12
|
|
- symbol: Si # 13
|
|
coordinates: [ -0.000000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 13
|
|
- symbol: Si # 14
|
|
coordinates: [ -0.000000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 14
|
|
- symbol: Si # 15
|
|
coordinates: [ 0.124999992500001, 0.749999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 15
|
|
- symbol: Si # 16
|
|
coordinates: [ 0.124999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 16
|
|
- symbol: Si # 17
|
|
coordinates: [ 0.375000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 17
|
|
- symbol: Si # 18
|
|
coordinates: [ 0.374999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 18
|
|
- symbol: Si # 19
|
|
coordinates: [ 0.250000000000000, -0.000000130291792, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 19
|
|
- symbol: Si # 20
|
|
coordinates: [ 0.250000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 20
|
|
- symbol: Si # 21
|
|
coordinates: [ 0.250000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 21
|
|
- symbol: Si # 22
|
|
coordinates: [ 0.250000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 22
|
|
- symbol: Si # 23
|
|
coordinates: [ 0.374999992500001, 0.249999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 23
|
|
- symbol: Si # 24
|
|
coordinates: [ 0.374999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 24
|
|
- symbol: Si # 25
|
|
coordinates: [ 0.375000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 25
|
|
- symbol: Si # 26
|
|
coordinates: [ 0.374999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 26
|
|
- symbol: Si # 27
|
|
coordinates: [ 0.250000000000000, 0.499999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 27
|
|
- symbol: Si # 28
|
|
coordinates: [ 0.250000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 28
|
|
- symbol: Si # 29
|
|
coordinates: [ 0.250000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 29
|
|
- symbol: Si # 30
|
|
coordinates: [ 0.250000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 30
|
|
- symbol: Si # 31
|
|
coordinates: [ 0.374999992500001, 0.749999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 31
|
|
- symbol: Si # 32
|
|
coordinates: [ 0.374999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 32
|
|
- symbol: Si # 33
|
|
coordinates: [ 0.625000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 33
|
|
- symbol: Si # 34
|
|
coordinates: [ 0.624999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 34
|
|
- symbol: Si # 35
|
|
coordinates: [ 0.500000000000000, -0.000000130291792, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 35
|
|
- symbol: Si # 36
|
|
coordinates: [ 0.500000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 36
|
|
- symbol: Si # 37
|
|
coordinates: [ 0.500000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 37
|
|
- symbol: Si # 38
|
|
coordinates: [ 0.500000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 38
|
|
- symbol: Si # 39
|
|
coordinates: [ 0.624999992500001, 0.249999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 39
|
|
- symbol: Si # 40
|
|
coordinates: [ 0.624999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 40
|
|
- symbol: Si # 41
|
|
coordinates: [ 0.625000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 41
|
|
- symbol: Si # 42
|
|
coordinates: [ 0.624999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 42
|
|
- symbol: Si # 43
|
|
coordinates: [ 0.500000000000000, 0.499999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 43
|
|
- symbol: Si # 44
|
|
coordinates: [ 0.500000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 44
|
|
- symbol: Si # 45
|
|
coordinates: [ 0.500000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 45
|
|
- symbol: Si # 46
|
|
coordinates: [ 0.500000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 46
|
|
- symbol: Si # 47
|
|
coordinates: [ 0.624999992500001, 0.749999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 47
|
|
- symbol: Si # 48
|
|
coordinates: [ 0.624999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 48
|
|
- symbol: Si # 49
|
|
coordinates: [ 0.875000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 49
|
|
- symbol: Si # 50
|
|
coordinates: [ 0.874999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 50
|
|
- symbol: Si # 51
|
|
coordinates: [ 0.750000000000000, -0.000000130291792, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 51
|
|
- symbol: Si # 52
|
|
coordinates: [ 0.750000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 52
|
|
- symbol: Si # 53
|
|
coordinates: [ 0.750000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 53
|
|
- symbol: Si # 54
|
|
coordinates: [ 0.750000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 54
|
|
- symbol: Si # 55
|
|
coordinates: [ 0.874999992500001, 0.249999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 55
|
|
- symbol: Si # 56
|
|
coordinates: [ 0.874999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 56
|
|
- symbol: Si # 57
|
|
coordinates: [ 0.875000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 57
|
|
- symbol: Si # 58
|
|
coordinates: [ 0.874999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 58
|
|
- symbol: Si # 59
|
|
coordinates: [ 0.750000000000000, 0.499999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 59
|
|
- symbol: Si # 60
|
|
coordinates: [ 0.750000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 60
|
|
- symbol: Si # 61
|
|
coordinates: [ 0.750000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 61
|
|
- symbol: Si # 62
|
|
coordinates: [ 0.750000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 62
|
|
- symbol: Si # 63
|
|
coordinates: [ 0.874999992500001, 0.749999869708208, -0.000152089539501 ]
|
|
mass: 28.085500
|
|
reduced_to: 63
|
|
- symbol: Si # 64
|
|
coordinates: [ 0.874999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 64
|
|
- symbol: C # 65
|
|
coordinates: [ 0.125000000000000, 0.083333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 65
|
|
- symbol: C # 66
|
|
coordinates: [ 0.124999992500001, 0.416666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 66
|
|
- symbol: C # 67
|
|
coordinates: [ 0.000000000000000, -0.000000006215547, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 67
|
|
- symbol: C # 68
|
|
coordinates: [ 0.000000000000000, 0.000000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 68
|
|
- symbol: C # 69
|
|
coordinates: [ 0.000000000000000, 0.333333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 69
|
|
- symbol: C # 70
|
|
coordinates: [ 0.000000000000000, 0.166666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 70
|
|
- symbol: C # 71
|
|
coordinates: [ 0.124999992500001, 0.249999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 71
|
|
- symbol: C # 72
|
|
coordinates: [ 0.124999992500001, 0.250000006215548, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 72
|
|
- symbol: C # 73
|
|
coordinates: [ 0.125000000000000, 0.583333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 73
|
|
- symbol: C # 74
|
|
coordinates: [ 0.124999992500001, 0.916666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 74
|
|
- symbol: C # 75
|
|
coordinates: [ 0.000000000000000, 0.499999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 75
|
|
- symbol: C # 76
|
|
coordinates: [ 0.000000000000000, 0.500000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 76
|
|
- symbol: C # 77
|
|
coordinates: [ -0.000000000000000, 0.833333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 77
|
|
- symbol: C # 78
|
|
coordinates: [ 0.000000000000000, 0.666666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 78
|
|
- symbol: C # 79
|
|
coordinates: [ 0.124999992500001, 0.749999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 79
|
|
- symbol: C # 80
|
|
coordinates: [ 0.124999992500001, 0.750000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 80
|
|
- symbol: C # 81
|
|
coordinates: [ 0.375000000000000, 0.083333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 81
|
|
- symbol: C # 82
|
|
coordinates: [ 0.374999992500001, 0.416666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 82
|
|
- symbol: C # 83
|
|
coordinates: [ 0.250000000000000, -0.000000006215547, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 83
|
|
- symbol: C # 84
|
|
coordinates: [ 0.250000000000000, 0.000000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 84
|
|
- symbol: C # 85
|
|
coordinates: [ 0.250000000000000, 0.333333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 85
|
|
- symbol: C # 86
|
|
coordinates: [ 0.250000000000000, 0.166666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 86
|
|
- symbol: C # 87
|
|
coordinates: [ 0.374999992500001, 0.249999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 87
|
|
- symbol: C # 88
|
|
coordinates: [ 0.374999992500001, 0.250000006215548, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 88
|
|
- symbol: C # 89
|
|
coordinates: [ 0.375000000000000, 0.583333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 89
|
|
- symbol: C # 90
|
|
coordinates: [ 0.374999992500001, 0.916666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 90
|
|
- symbol: C # 91
|
|
coordinates: [ 0.250000000000000, 0.499999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 91
|
|
- symbol: C # 92
|
|
coordinates: [ 0.250000000000000, 0.500000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 92
|
|
- symbol: C # 93
|
|
coordinates: [ 0.250000000000000, 0.833333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 93
|
|
- symbol: C # 94
|
|
coordinates: [ 0.250000000000000, 0.666666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 94
|
|
- symbol: C # 95
|
|
coordinates: [ 0.374999992500001, 0.749999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 95
|
|
- symbol: C # 96
|
|
coordinates: [ 0.374999992500001, 0.750000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 96
|
|
- symbol: C # 97
|
|
coordinates: [ 0.625000000000000, 0.083333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 97
|
|
- symbol: C # 98
|
|
coordinates: [ 0.624999992500001, 0.416666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 98
|
|
- symbol: C # 99
|
|
coordinates: [ 0.500000000000000, -0.000000006215547, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 99
|
|
- symbol: C # 100
|
|
coordinates: [ 0.500000000000000, 0.000000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 100
|
|
- symbol: C # 101
|
|
coordinates: [ 0.500000000000000, 0.333333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 101
|
|
- symbol: C # 102
|
|
coordinates: [ 0.500000000000000, 0.166666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 102
|
|
- symbol: C # 103
|
|
coordinates: [ 0.624999992500001, 0.249999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 103
|
|
- symbol: C # 104
|
|
coordinates: [ 0.624999992500001, 0.250000006215548, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 104
|
|
- symbol: C # 105
|
|
coordinates: [ 0.625000000000000, 0.583333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 105
|
|
- symbol: C # 106
|
|
coordinates: [ 0.624999992500001, 0.916666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 106
|
|
- symbol: C # 107
|
|
coordinates: [ 0.500000000000000, 0.499999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 107
|
|
- symbol: C # 108
|
|
coordinates: [ 0.500000000000000, 0.500000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 108
|
|
- symbol: C # 109
|
|
coordinates: [ 0.500000000000000, 0.833333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 109
|
|
- symbol: C # 110
|
|
coordinates: [ 0.500000000000000, 0.666666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 110
|
|
- symbol: C # 111
|
|
coordinates: [ 0.624999992500001, 0.749999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 111
|
|
- symbol: C # 112
|
|
coordinates: [ 0.624999992500001, 0.750000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 112
|
|
- symbol: C # 113
|
|
coordinates: [ 0.875000000000000, 0.083333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 113
|
|
- symbol: C # 114
|
|
coordinates: [ 0.874999992500001, 0.416666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 114
|
|
- symbol: C # 115
|
|
coordinates: [ 0.750000000000000, -0.000000006215547, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 115
|
|
- symbol: C # 116
|
|
coordinates: [ 0.750000000000000, 0.000000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 116
|
|
- symbol: C # 117
|
|
coordinates: [ 0.750000000000000, 0.333333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 117
|
|
- symbol: C # 118
|
|
coordinates: [ 0.750000000000000, 0.166666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 118
|
|
- symbol: C # 119
|
|
coordinates: [ 0.874999992500001, 0.249999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 119
|
|
- symbol: C # 120
|
|
coordinates: [ 0.874999992500001, 0.250000006215548, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 120
|
|
- symbol: C # 121
|
|
coordinates: [ 0.875000000000000, 0.583333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 121
|
|
- symbol: C # 122
|
|
coordinates: [ 0.874999992500001, 0.916666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 122
|
|
- symbol: C # 123
|
|
coordinates: [ 0.750000000000000, 0.499999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 123
|
|
- symbol: C # 124
|
|
coordinates: [ 0.750000000000000, 0.500000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 124
|
|
- symbol: C # 125
|
|
coordinates: [ 0.750000000000000, 0.833333453399307, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 125
|
|
- symbol: C # 126
|
|
coordinates: [ 0.750000000000000, 0.666666531600695, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 126
|
|
- symbol: C # 127
|
|
coordinates: [ 0.874999992500001, 0.749999993784453, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 127
|
|
- symbol: C # 128
|
|
coordinates: [ 0.874999992500001, 0.750000006215547, 0.687295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 128
|
|
|
|
supercell:
|
|
lattice:
|
|
- [ 12.352178336363620, 0.000000000000000, 0.000000000000000 ] # a
|
|
- [ 0.000000000000000, 10.697298473463119, 0.000000000000000 ] # b
|
|
- [ 0.000000000000000, 0.000000000000000, 10.109767160404310 ] # c
|
|
points:
|
|
- symbol: Si # 1
|
|
coordinates: [ 0.125000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 2
|
|
coordinates: [ 0.124999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 2
|
|
- symbol: Si # 3
|
|
coordinates: [ 0.000000000000000, 0.999999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 3
|
|
- symbol: Si # 4
|
|
coordinates: [ 0.000000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 4
|
|
- symbol: Si # 5
|
|
coordinates: [ 0.000000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 5
|
|
- symbol: Si # 6
|
|
coordinates: [ 0.000000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 6
|
|
- symbol: Si # 7
|
|
coordinates: [ 0.124999992500001, 0.249999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 7
|
|
- symbol: Si # 8
|
|
coordinates: [ 0.124999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 8
|
|
- symbol: Si # 9
|
|
coordinates: [ 0.125000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 9
|
|
- symbol: Si # 10
|
|
coordinates: [ 0.124999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 10
|
|
- symbol: Si # 11
|
|
coordinates: [ 0.000000000000000, 0.499999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 11
|
|
- symbol: Si # 12
|
|
coordinates: [ 0.000000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 12
|
|
- symbol: Si # 13
|
|
coordinates: [ 0.000000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 13
|
|
- symbol: Si # 14
|
|
coordinates: [ 0.000000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 14
|
|
- symbol: Si # 15
|
|
coordinates: [ 0.124999992500001, 0.749999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 15
|
|
- symbol: Si # 16
|
|
coordinates: [ 0.124999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 16
|
|
- symbol: Si # 17
|
|
coordinates: [ 0.375000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 17
|
|
- symbol: Si # 18
|
|
coordinates: [ 0.374999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 18
|
|
- symbol: Si # 19
|
|
coordinates: [ 0.250000000000000, 0.999999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 19
|
|
- symbol: Si # 20
|
|
coordinates: [ 0.250000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 20
|
|
- symbol: Si # 21
|
|
coordinates: [ 0.250000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 21
|
|
- symbol: Si # 22
|
|
coordinates: [ 0.250000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 22
|
|
- symbol: Si # 23
|
|
coordinates: [ 0.374999992500001, 0.249999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 23
|
|
- symbol: Si # 24
|
|
coordinates: [ 0.374999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 24
|
|
- symbol: Si # 25
|
|
coordinates: [ 0.375000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 25
|
|
- symbol: Si # 26
|
|
coordinates: [ 0.374999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 26
|
|
- symbol: Si # 27
|
|
coordinates: [ 0.250000000000000, 0.499999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 27
|
|
- symbol: Si # 28
|
|
coordinates: [ 0.250000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 28
|
|
- symbol: Si # 29
|
|
coordinates: [ 0.250000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 29
|
|
- symbol: Si # 30
|
|
coordinates: [ 0.250000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 30
|
|
- symbol: Si # 31
|
|
coordinates: [ 0.374999992500001, 0.749999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 31
|
|
- symbol: Si # 32
|
|
coordinates: [ 0.374999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 32
|
|
- symbol: Si # 33
|
|
coordinates: [ 0.625000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 33
|
|
- symbol: Si # 34
|
|
coordinates: [ 0.624999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 34
|
|
- symbol: Si # 35
|
|
coordinates: [ 0.500000000000000, 0.999999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 35
|
|
- symbol: Si # 36
|
|
coordinates: [ 0.500000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 36
|
|
- symbol: Si # 37
|
|
coordinates: [ 0.500000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 37
|
|
- symbol: Si # 38
|
|
coordinates: [ 0.500000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 38
|
|
- symbol: Si # 39
|
|
coordinates: [ 0.624999992500001, 0.249999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 39
|
|
- symbol: Si # 40
|
|
coordinates: [ 0.624999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 40
|
|
- symbol: Si # 41
|
|
coordinates: [ 0.625000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 41
|
|
- symbol: Si # 42
|
|
coordinates: [ 0.624999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 42
|
|
- symbol: Si # 43
|
|
coordinates: [ 0.500000000000000, 0.499999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 43
|
|
- symbol: Si # 44
|
|
coordinates: [ 0.500000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 44
|
|
- symbol: Si # 45
|
|
coordinates: [ 0.500000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 45
|
|
- symbol: Si # 46
|
|
coordinates: [ 0.500000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 46
|
|
- symbol: Si # 47
|
|
coordinates: [ 0.624999992500001, 0.749999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 47
|
|
- symbol: Si # 48
|
|
coordinates: [ 0.624999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 48
|
|
- symbol: Si # 49
|
|
coordinates: [ 0.875000000000000, 0.083333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 49
|
|
- symbol: Si # 50
|
|
coordinates: [ 0.874999992500001, 0.416666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 50
|
|
- symbol: Si # 51
|
|
coordinates: [ 0.750000000000000, 0.999999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 51
|
|
- symbol: Si # 52
|
|
coordinates: [ 0.750000000000000, 0.000000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 52
|
|
- symbol: Si # 53
|
|
coordinates: [ 0.750000000000000, 0.333333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 53
|
|
- symbol: Si # 54
|
|
coordinates: [ 0.750000000000000, 0.166666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 54
|
|
- symbol: Si # 55
|
|
coordinates: [ 0.874999992500001, 0.249999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 55
|
|
- symbol: Si # 56
|
|
coordinates: [ 0.874999992500001, 0.250000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 56
|
|
- symbol: Si # 57
|
|
coordinates: [ 0.875000000000000, 0.583333465258759, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 57
|
|
- symbol: Si # 58
|
|
coordinates: [ 0.874999992500001, 0.916666557241245, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 58
|
|
- symbol: Si # 59
|
|
coordinates: [ 0.750000000000000, 0.499999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 59
|
|
- symbol: Si # 60
|
|
coordinates: [ 0.750000000000000, 0.500000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 60
|
|
- symbol: Si # 61
|
|
coordinates: [ 0.750000000000000, 0.833333442758755, 0.249905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 61
|
|
- symbol: Si # 62
|
|
coordinates: [ 0.750000000000000, 0.666666542241247, 0.749905292853713 ]
|
|
mass: 28.085500
|
|
reduced_to: 62
|
|
- symbol: Si # 63
|
|
coordinates: [ 0.874999992500001, 0.749999869708208, 0.999847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 63
|
|
- symbol: Si # 64
|
|
coordinates: [ 0.874999992500001, 0.750000130291792, 0.499847910460499 ]
|
|
mass: 28.085500
|
|
reduced_to: 64
|
|
- symbol: C # 65
|
|
coordinates: [ 0.125000000000000, 0.083333475899311, 0.437940895321683 ]
|
|
mass: 12.010700
|
|
reduced_to: 65
|
|
- symbol: C # 66
|
|
coordinates: [ 0.124999992500001, 0.416666546600693, 0.937940865321680 ]
|
|
mass: 12.010700
|
|
reduced_to: 66
|
|
- symbol: C # 67
|
|
coordinates: [ 0.000000000000000, 0.999999993784452, 0.187295917364111 ]
|
|
mass: 12.010700
|
|
reduced_to: 67
|
|
- symbol: C # 68
|
|
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