# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08fef442-f3ba-4847-8348-8ad89c936399/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 LiC / Immm (71) / materials id 1378](https://mdr.nims.go.jp/datasets/7773ac6d-74c5-4ade-85f9-d7fcaf2b6802) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -1.782341680000000, 2.401577110000000, 2.648693860000000 ] # a - [ 1.782341680000000, -2.401577110000000, 2.648693860000000 ] # b - [ 1.782341680000000, 2.401577110000000, -2.648693860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.761335600000000, 0.261335600000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.238664400000000, 0.738664400000000, 0.500000000000000 ] mass: 6.941000 - symbol: C # 3 coordinates: [ 0.631051340000000, 0.500000000000000, 0.131051340000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.368948660000000, 0.500000000000000, 0.868948660000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.208196521326771, 0.188772287938176 ] # a* - [ 0.280529825235305, 0.000000000000000, 0.188772287938176 ] # b* - [ 0.280529825235305, 0.208196521326771, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.564683360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.803154220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.297387720000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761335600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238664400000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261335600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738664400000000 ] mass: 6.941000 reduced_to: 2 - symbol: C # 5 coordinates: [ 0.500000000000000, 0.631051340000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.368948660000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.131051340000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.868948660000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 6supercell: lattice: - [ 10.694050080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.409462659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.594775439999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.380667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.880667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.119332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.619332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.130667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.630667800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.369332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.869332200000000 ] mass: 6.941000 reduced_to: 19 - symbol: C # 73 coordinates: [ 0.166666666666667, 0.210350446666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.500000000000000, 0.210350446666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.833333333333333, 0.210350446666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.166666666666667, 0.543683780000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.500000000000000, 0.543683780000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 78 coordinates: [ 0.833333333333333, 0.543683780000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 79 coordinates: [ 0.166666666666667, 0.877017113333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 80 coordinates: [ 0.500000000000000, 0.877017113333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 81 coordinates: [ 0.833333333333333, 0.877017113333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 82 coordinates: [ 0.166666666666667, 0.210350446666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 83 coordinates: [ 0.500000000000000, 0.210350446666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 84 coordinates: [ 0.833333333333333, 0.210350446666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 85 coordinates: [ 0.166666666666667, 0.543683780000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 86 coordinates: [ 0.500000000000000, 0.543683780000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 87 coordinates: [ 0.833333333333333, 0.543683780000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 88 coordinates: [ 0.166666666666667, 0.877017113333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 89 coordinates: [ 0.500000000000000, 0.877017113333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 90 coordinates: [ 0.833333333333333, 0.877017113333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 91 coordinates: [ 0.166666666666667, 0.122982886666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 92 coordinates: [ 0.500000000000000, 0.122982886666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 93 coordinates: [ 0.833333333333333, 0.122982886666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 94 coordinates: [ 0.166666666666667, 0.456316220000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 95 coordinates: [ 0.500000000000000, 0.456316220000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 96 coordinates: [ 0.833333333333333, 0.456316220000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 97 coordinates: [ 0.166666666666667, 0.789649553333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 98 coordinates: [ 0.500000000000000, 0.789649553333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 99 coordinates: [ 0.833333333333333, 0.789649553333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 100 coordinates: [ 0.166666666666667, 0.122982886666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 101 coordinates: [ 0.500000000000000, 0.122982886666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 102 coordinates: [ 0.833333333333333, 0.122982886666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 103 coordinates: [ 0.166666666666667, 0.456316220000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 104 coordinates: [ 0.500000000000000, 0.456316220000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 105 coordinates: [ 0.833333333333333, 0.456316220000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 106 coordinates: [ 0.166666666666667, 0.789649553333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 107 coordinates: [ 0.500000000000000, 0.789649553333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 108 coordinates: [ 0.833333333333333, 0.789649553333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 109 coordinates: [ 0.000000000000000, 0.043683780000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 110 coordinates: [ 0.333333333333333, 0.043683780000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 111 coordinates: [ 0.666666666666667, 0.043683780000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 112 coordinates: [ 0.000000000000000, 0.377017113333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 113 coordinates: [ 0.333333333333333, 0.377017113333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 114 coordinates: [ 0.666666666666667, 0.377017113333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 115 coordinates: [ 0.000000000000000, 0.710350446666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 116 coordinates: [ 0.333333333333333, 0.710350446666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 117 coordinates: [ 0.666666666666667, 0.710350446666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 118 coordinates: [ 0.000000000000000, 0.043683780000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 119 coordinates: [ 0.333333333333333, 0.043683780000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 120 coordinates: [ 0.666666666666667, 0.043683780000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 121 coordinates: [ 0.000000000000000, 0.377017113333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 122 coordinates: [ 0.333333333333333, 0.377017113333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 123 coordinates: [ 0.666666666666667, 0.377017113333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 124 coordinates: [ 0.000000000000000, 0.710350446666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 125 coordinates: [ 0.333333333333333, 0.710350446666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 126 coordinates: [ 0.666666666666667, 0.710350446666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 127 coordinates: [ 0.000000000000000, 0.289649553333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 128 coordinates: [ 0.333333333333333, 0.289649553333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 129 coordinates: [ 0.666666666666667, 0.289649553333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 130 coordinates: [ 0.000000000000000, 0.622982886666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 131 coordinates: [ 0.333333333333333, 0.622982886666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 132 coordinates: [ 0.666666666666667, 0.622982886666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 133 coordinates: [ 0.000000000000000, 0.956316220000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 134 coordinates: [ 0.333333333333333, 0.956316220000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 135 coordinates: [ 0.666666666666667, 0.956316220000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 136 coordinates: [ 0.000000000000000, 0.289649553333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 137 coordinates: [ 0.333333333333333, 0.289649553333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 138 coordinates: [ 0.666666666666667, 0.289649553333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 139 coordinates: [ 0.000000000000000, 0.622982886666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 140 coordinates: [ 0.333333333333333, 0.622982886666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 141 coordinates: [ 0.666666666666667, 0.622982886666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 142 coordinates: [ 0.000000000000000, 0.956316220000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 91 - 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