# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/603cdf08-0b3b-4607-88a7-46f1574f02d1/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 LiCaSb / Pnma (62) / materials id 16264](https://mdr.nims.go.jp/datasets/cef9f3a4-c79d-4750-897f-90ad741f8b2b) ## Fulltext phonopy: version: 2.17.1 frequency\_unit\_conversion\_factor: 15.633302 symmetry\_tolerance: 1.00000e-05 nac\_unit\_conversion\_factor: 14.399652 configuration: save\_params: ".true." physical\_unit: atomic\_mass: "AMU" length: "angstrom" force\_constants: "eV/angstrom^2" space\_group: type: "Pnma" number: 62 Hall\_symbol: "-P 2ac 2n" supercell\_matrix: - \[ 2, 0, 0 \] - \[ 0, 3, 0 \] - \[ 0, 0, 2 \] primitive\_cell: lattice: - \[ 7.551751760000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 4.615287140000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 8.183669249999999 \] # c points: - symbol: Li # 1 coordinates: \[ 0.345381540000000, 0.250000000000000, 0.426015650000000 \] mass: 6.941000 - symbol: Li # 2 coordinates: \[ 0.654618460000000, 0.750000000000000, 0.573984350000000 \] mass: 6.941000 - symbol: Li # 3 coordinates: \[ 0.154618460000000, 0.750000000000000, 0.926015650000000 \] mass: 6.941000 - symbol: Li # 4 coordinates: \[ 0.845381540000000, 0.250000000000000, 0.073984350000000 \] mass: 6.941000 - symbol: Ca # 5 coordinates: \[ 0.992200060000000, 0.250000000000000, 0.704406220000000 \] mass: 40.078000 - symbol: Ca # 6 coordinates: \[ 0.492200060000000, 0.250000000000000, 0.795593780000000 \] mass: 40.078000 - symbol: Ca # 7 coordinates: \[ 0.007799940000000, 0.750000000000000, 0.295593780000000 \] mass: 40.078000 - symbol: Ca # 8 coordinates: \[ 0.507799940000000, 0.750000000000000, 0.204406220000000 \] mass: 40.078000 - symbol: Sb # 9 coordinates: \[ 0.229476820000000, 0.250000000000000, 0.097750820000000 \] mass: 121.760000 - symbol: Sb # 10 coordinates: \[ 0.770523180000000, 0.750000000000000, 0.902249180000000 \] mass: 121.760000 - symbol: Sb # 11 coordinates: \[ 0.729476820000000, 0.250000000000000, 0.402249180000000 \] mass: 121.760000 - symbol: Sb # 12 coordinates: \[ 0.270523180000000, 0.750000000000000, 0.597750820000000 \] mass: 121.760000 reciprocal\_lattice: # without 2pi - \[ 0.132419606970767, 0.000000000000000, 0.000000000000000 \] # a\* - \[ 0.000000000000000, 0.216671242691089, 0.000000000000000 \] # b\* - \[ 0.000000000000000, 0.000000000000000, 0.122194576717528 \] # c\* unit\_cell: lattice: - \[ 7.551751760000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 4.615287140000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 8.183669249999999 \] # c points: - symbol: Li # 1 coordinates: \[ 0.345381540000000, 0.250000000000000, 0.426015650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 2 coordinates: \[ 0.654618460000000, 0.750000000000000, 0.573984350000000 \] mass: 6.941000 reduced\_to: 2 - symbol: Li # 3 coordinates: \[ 0.154618460000000, 0.750000000000000, 0.926015650000000 \] mass: 6.941000 reduced\_to: 3 - symbol: Li # 4 coordinates: \[ 0.845381540000000, 0.250000000000000, 0.073984350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Ca # 5 coordinates: \[ 0.992200060000000, 0.250000000000000, 0.704406220000000 \] mass: 40.078000 reduced\_to: 5 - symbol: Ca # 6 coordinates: \[ 0.492200060000000, 0.250000000000000, 0.795593780000000 \] mass: 40.078000 reduced\_to: 6 - symbol: Ca # 7 coordinates: \[ 0.007799940000000, 0.750000000000000, 0.295593780000000 \] mass: 40.078000 reduced\_to: 7 - symbol: Ca # 8 coordinates: \[ 0.507799940000000, 0.750000000000000, 0.204406220000000 \] mass: 40.078000 reduced\_to: 8 - symbol: Sb # 9 coordinates: \[ 0.229476820000000, 0.250000000000000, 0.097750820000000 \] mass: 121.760000 reduced\_to: 9 - symbol: Sb # 10 coordinates: \[ 0.770523180000000, 0.750000000000000, 0.902249180000000 \] mass: 121.760000 reduced\_to: 10 - symbol: Sb # 11 coordinates: \[ 0.729476820000000, 0.250000000000000, 0.402249180000000 \] mass: 121.760000 reduced\_to: 11 - symbol: Sb # 12 coordinates: \[ 0.270523180000000, 0.750000000000000, 0.597750820000000 \] mass: 121.760000 reduced\_to: 12 supercell: lattice: - \[ 15.103503520000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 13.845861420000002, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 16.367338499999999 \] # c points: - symbol: Li # 1 coordinates: \[ 0.172690770000000, 0.083333333333333, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 2 coordinates: \[ 0.672690770000000, 0.083333333333333, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 3 coordinates: \[ 0.172690770000000, 0.416666666666667, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 4 coordinates: \[ 0.672690770000000, 0.416666666666667, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 5 coordinates: \[ 0.172690770000000, 0.750000000000000, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 6 coordinates: \[ 0.672690770000000, 0.750000000000000, 0.213007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 7 coordinates: \[ 0.172690770000000, 0.083333333333333, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 8 coordinates: \[ 0.672690770000000, 0.083333333333333, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 9 coordinates: \[ 0.172690770000000, 0.416666666666667, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 10 coordinates: \[ 0.672690770000000, 0.416666666666667, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 11 coordinates: \[ 0.172690770000000, 0.750000000000000, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 12 coordinates: \[ 0.672690770000000, 0.750000000000000, 0.713007825000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 13 coordinates: \[ 0.327309230000000, 0.250000000000000, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 14 coordinates: \[ 0.827309230000000, 0.250000000000000, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 15 coordinates: \[ 0.327309230000000, 0.583333333333333, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 16 coordinates: \[ 0.827309230000000, 0.583333333333333, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 17 coordinates: \[ 0.327309230000000, 0.916666666666667, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 18 coordinates: \[ 0.827309230000000, 0.916666666666667, 0.286992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 19 coordinates: \[ 0.327309230000000, 0.250000000000000, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 20 coordinates: \[ 0.827309230000000, 0.250000000000000, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 21 coordinates: \[ 0.327309230000000, 0.583333333333333, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 22 coordinates: \[ 0.827309230000000, 0.583333333333333, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 23 coordinates: \[ 0.327309230000000, 0.916666666666667, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 24 coordinates: \[ 0.827309230000000, 0.916666666666667, 0.786992175000000 \] mass: 6.941000 reduced\_to: 13 - symbol: Li # 25 coordinates: \[ 0.077309230000000, 0.250000000000000, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 26 coordinates: \[ 0.577309230000000, 0.250000000000000, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 27 coordinates: \[ 0.077309230000000, 0.583333333333333, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 28 coordinates: \[ 0.577309230000000, 0.583333333333333, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 29 coordinates: \[ 0.077309230000000, 0.916666666666667, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 30 coordinates: \[ 0.577309230000000, 0.916666666666667, 0.463007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 31 coordinates: \[ 0.077309230000000, 0.250000000000000, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 32 coordinates: \[ 0.577309230000000, 0.250000000000000, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 33 coordinates: \[ 0.077309230000000, 0.583333333333333, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 34 coordinates: \[ 0.577309230000000, 0.583333333333333, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 35 coordinates: \[ 0.077309230000000, 0.916666666666667, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 36 coordinates: \[ 0.577309230000000, 0.916666666666667, 0.963007825000000 \] mass: 6.941000 reduced\_to: 25 - symbol: Li # 37 coordinates: \[ 0.422690770000000, 0.083333333333333, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 38 coordinates: \[ 0.922690770000000, 0.083333333333333, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 39 coordinates: \[ 0.422690770000000, 0.416666666666667, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 40 coordinates: \[ 0.922690770000000, 0.416666666666667, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 41 coordinates: \[ 0.422690770000000, 0.750000000000000, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 42 coordinates: \[ 0.922690770000000, 0.750000000000000, 0.036992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 43 coordinates: \[ 0.422690770000000, 0.083333333333333, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 44 coordinates: \[ 0.922690770000000, 0.083333333333333, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 45 coordinates: \[ 0.422690770000000, 0.416666666666667, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 46 coordinates: \[ 0.922690770000000, 0.416666666666667, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 47 coordinates: \[ 0.422690770000000, 0.750000000000000, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Li # 48 coordinates: \[ 0.922690770000000, 0.750000000000000, 0.536992175000000 \] mass: 6.941000 reduced\_to: 37 - symbol: Ca # 49 coordinates: \[ 0.496100030000000, 0.083333333333333, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 50 coordinates: \[ 0.996100030000000, 0.083333333333333, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 51 coordinates: \[ 0.496100030000000, 0.416666666666667, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 52 coordinates: \[ 0.996100030000000, 0.416666666666667, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 53 coordinates: \[ 0.496100030000000, 0.750000000000000, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 54 coordinates: \[ 0.996100030000000, 0.750000000000000, 0.352203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 55 coordinates: \[ 0.496100030000000, 0.083333333333333, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 56 coordinates: \[ 0.996100030000000, 0.083333333333333, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 57 coordinates: \[ 0.496100030000000, 0.416666666666667, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 58 coordinates: \[ 0.996100030000000, 0.416666666666667, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 59 coordinates: \[ 0.496100030000000, 0.750000000000000, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 60 coordinates: \[ 0.996100030000000, 0.750000000000000, 0.852203110000000 \] mass: 40.078000 reduced\_to: 49 - symbol: Ca # 61 coordinates: \[ 0.246100030000000, 0.083333333333333, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 62 coordinates: \[ 0.746100030000000, 0.083333333333333, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 63 coordinates: \[ 0.246100030000000, 0.416666666666667, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 64 coordinates: \[ 0.746100030000000, 0.416666666666667, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 65 coordinates: \[ 0.246100030000000, 0.750000000000000, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 66 coordinates: \[ 0.746100030000000, 0.750000000000000, 0.397796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 67 coordinates: \[ 0.246100030000000, 0.083333333333333, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 68 coordinates: \[ 0.746100030000000, 0.083333333333333, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 69 coordinates: \[ 0.246100030000000, 0.416666666666667, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 70 coordinates: \[ 0.746100030000000, 0.416666666666667, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 71 coordinates: \[ 0.246100030000000, 0.750000000000000, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 72 coordinates: \[ 0.746100030000000, 0.750000000000000, 0.897796890000000 \] mass: 40.078000 reduced\_to: 61 - symbol: Ca # 73 coordinates: \[ 0.003899970000000, 0.250000000000000, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 74 coordinates: \[ 0.503899970000000, 0.250000000000000, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 75 coordinates: \[ 0.003899970000000, 0.583333333333333, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 76 coordinates: \[ 0.503899970000000, 0.583333333333333, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 77 coordinates: \[ 0.003899970000000, 0.916666666666667, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 78 coordinates: \[ 0.503899970000000, 0.916666666666667, 0.147796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 79 coordinates: \[ 0.003899970000000, 0.250000000000000, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 80 coordinates: \[ 0.503899970000000, 0.250000000000000, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 81 coordinates: \[ 0.003899970000000, 0.583333333333333, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 82 coordinates: \[ 0.503899970000000, 0.583333333333333, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 83 coordinates: \[ 0.003899970000000, 0.916666666666667, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 84 coordinates: \[ 0.503899970000000, 0.916666666666667, 0.647796890000000 \] mass: 40.078000 reduced\_to: 73 - symbol: Ca # 85 coordinates: \[ 0.253899970000000, 0.250000000000000, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 86 coordinates: \[ 0.753899970000000, 0.250000000000000, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 87 coordinates: \[ 0.253899970000000, 0.583333333333333, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 88 coordinates: \[ 0.753899970000000, 0.583333333333333, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 89 coordinates: \[ 0.253899970000000, 0.916666666666667, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 90 coordinates: \[ 0.753899970000000, 0.916666666666667, 0.102203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 91 coordinates: \[ 0.253899970000000, 0.250000000000000, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 92 coordinates: \[ 0.753899970000000, 0.250000000000000, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 93 coordinates: \[ 0.253899970000000, 0.583333333333333, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 94 coordinates: \[ 0.753899970000000, 0.583333333333333, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 95 coordinates: \[ 0.253899970000000, 0.916666666666667, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Ca # 96 coordinates: \[ 0.753899970000000, 0.916666666666667, 0.602203110000000 \] mass: 40.078000 reduced\_to: 85 - symbol: Sb # 97 coordinates: \[ 0.114738410000000, 0.083333333333333, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 98 coordinates: \[ 0.614738410000000, 0.083333333333333, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 99 coordinates: \[ 0.114738410000000, 0.416666666666667, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 100 coordinates: \[ 0.614738410000000, 0.416666666666667, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 101 coordinates: \[ 0.114738410000000, 0.750000000000000, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 102 coordinates: \[ 0.614738410000000, 0.750000000000000, 0.048875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 103 coordinates: \[ 0.114738410000000, 0.083333333333333, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 104 coordinates: \[ 0.614738410000000, 0.083333333333333, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 105 coordinates: \[ 0.114738410000000, 0.416666666666667, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 106 coordinates: \[ 0.614738410000000, 0.416666666666667, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 107 coordinates: \[ 0.114738410000000, 0.750000000000000, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 108 coordinates: \[ 0.614738410000000, 0.750000000000000, 0.548875410000000 \] mass: 121.760000 reduced\_to: 97 - symbol: Sb # 109 coordinates: \[ 0.385261590000000, 0.250000000000000, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 110 coordinates: \[ 0.885261590000000, 0.250000000000000, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 111 coordinates: \[ 0.385261590000000, 0.583333333333333, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 112 coordinates: \[ 0.885261590000000, 0.583333333333333, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 113 coordinates: \[ 0.385261590000000, 0.916666666666667, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 114 coordinates: \[ 0.885261590000000, 0.916666666666667, 0.451124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 115 coordinates: \[ 0.385261590000000, 0.250000000000000, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 116 coordinates: \[ 0.885261590000000, 0.250000000000000, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 117 coordinates: \[ 0.385261590000000, 0.583333333333333, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 118 coordinates: \[ 0.885261590000000, 0.583333333333333, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 119 coordinates: \[ 0.385261590000000, 0.916666666666667, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 120 coordinates: \[ 0.885261590000000, 0.916666666666667, 0.951124590000000 \] mass: 121.760000 reduced\_to: 109 - symbol: Sb # 121 coordinates: \[ 0.364738410000000, 0.083333333333333, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 122 coordinates: \[ 0.864738410000000, 0.083333333333333, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 123 coordinates: \[ 0.364738410000000, 0.416666666666667, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 124 coordinates: \[ 0.864738410000000, 0.416666666666667, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 125 coordinates: \[ 0.364738410000000, 0.750000000000000, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 126 coordinates: \[ 0.864738410000000, 0.750000000000000, 0.201124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 127 coordinates: \[ 0.364738410000000, 0.083333333333333, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 128 coordinates: \[ 0.864738410000000, 0.083333333333333, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 129 coordinates: \[ 0.364738410000000, 0.416666666666667, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 130 coordinates: \[ 0.864738410000000, 0.416666666666667, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 131 coordinates: \[ 0.364738410000000, 0.750000000000000, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 132 coordinates: \[ 0.864738410000000, 0.750000000000000, 0.701124590000000 \] mass: 121.760000 reduced\_to: 121 - symbol: Sb # 133 coordinates: \[ 0.135261590000000, 0.250000000000000, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 134 coordinates: \[ 0.635261590000000, 0.250000000000000, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 135 coordinates: \[ 0.135261590000000, 0.583333333333333, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 136 coordinates: \[ 0.635261590000000, 0.583333333333333, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 137 coordinates: \[ 0.135261590000000, 0.916666666666667, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 138 coordinates: \[ 0.635261590000000, 0.916666666666667, 0.298875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 139 coordinates: \[ 0.135261590000000, 0.250000000000000, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 140 coordinates: \[ 0.635261590000000, 0.250000000000000, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 141 coordinates: \[ 0.135261590000000, 0.583333333333333, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 142 coordinates: \[ 0.635261590000000, 0.583333333333333, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 143 coordinates: \[ 0.135261590000000, 0.916666666666667, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 - symbol: Sb # 144 coordinates: \[ 0.635261590000000, 0.916666666666667, 0.798875410000000 \] mass: 121.760000 reduced\_to: 133 born\_effective\_charge: - # 1 (Li) - \[ 0.870245890000000, 0.000000000000000, 0.061613810000000 \] - \[ 0.000000000000000, 0.930262670000000, 0.000000000000000 \] - \[ 0.027307110000000, 0.000000000000000, 0.842080900000000 \] - # 2 (Li) - \[ 0.870245890000000, 0.000000000000000, 0.061613810000000 \] - \[ 0.000000000000000, 0.930262670000000, 0.000000000000000 \] - \[ 0.027307110000000, 0.000000000000000, 0.842080900000000 \] - # 3 (Li) - \[ 0.870245890000000, 0.000000000000000, -0.061613810000000 \] - \[ 0.000000000000000, 0.930262670000000, 0.000000000000000 \] - \[ -0.027307110000000, 0.000000000000000, 0.842080900000000 \] - # 4 (Li) - \[ 0.870245890000000, 0.000000000000000, -0.061613810000000 \] - \[ 0.000000000000000, 0.930262670000000, 0.000000000000000 \] - \[ -0.027307110000000, 0.000000000000000, 0.842080900000000 \] - # 5 (Ca) - \[ 2.432020510000000, 0.000000000000000, -0.070551380000000 \] - \[ 0.000000000000000, 2.743974420000000, 0.000000000000000 \] - \[ -0.062761430000000, 0.000000000000000, 2.370674660000000 \] - # 6 (Ca) - \[ 2.432020510000000, 0.000000000000000, 0.070551380000000 \] - \[ 0.000000000000000, 2.743974420000000, 0.000000000000000 \] - \[ 0.062761430000000, 0.000000000000000, 2.370674660000000 \] - # 7 (Ca) - \[ 2.432020510000000, 0.000000000000000, -0.070551380000000 \] - \[ 0.000000000000000, 2.743974420000000, 0.000000000000000 \] - \[ -0.062761430000000, 0.000000000000000, 2.370674660000000 \] - # 8 (Ca) - \[ 2.432020510000000, 0.000000000000000, 0.070551380000000 \] - \[ 0.000000000000000, 2.743974420000000, 0.000000000000000 \] - \[ 0.062761430000000, 0.000000000000000, 2.370674660000000 \] - # 9 (Sb) - \[ -3.302266400000000, 0.000000000000000, 0.137664140000000 \] - \[ 0.000000000000000, -3.674237090000000, 0.000000000000000 \] - \[ -0.079402430000000, 0.000000000000000, -3.212755550000000 \] - # 10 (Sb) - \[ -3.302266400000000, 0.000000000000000, 0.137664140000000 \] - \[ 0.000000000000000, -3.674237090000000, 0.000000000000000 \] - \[ -0.079402430000000, 0.000000000000000, -3.212755550000000 \] - # 11 (Sb) - \[ -3.302266400000000, 0.000000000000000, -0.137664140000000 \] - \[ 0.000000000000000, -3.674237090000000, 0.000000000000000 \] - \[ 0.079402430000000, 0.000000000000000, -3.212755550000000 \] - # 12 (Sb) - \[ -3.302266400000000, 0.000000000000000, -0.137664140000000 \] - \[ 0.000000000000000, -3.674237090000000, 0.000000000000000 \] - \[ 0.079402430000000, 0.000000000000000, -3.212755550000000 \] dielectric\_constant: - \[ 12.313778859999999, 0.000000000000000, 0.000000000000000 \] - \[ 0.000000000000000, 13.431583200000000, 0.000000000000000 \] - \[ 0.000000000000000, 0.000000000000000, 11.572354720000000 \] displacements: - atom: 1 displacement: \[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 \] forces: - \[ -0.0209261700000000, 0.0000000000000000, 0.0074732900000000 \] - \[ -0.0027360200000000, 0.0000000000000000, 0.0056499600000000 \] - \[ -0.0030624700000000, -0.0000395300000000, 0.0058469100000000 \] - \[ -0.0030732500000000, 0.0000243900000000, 0.0056369100000000 \] - \[ -0.0030624700000000, 0.0000395300000000, 0.0058469100000000 \] - \[ -0.0030732500000000, -0.0000243900000000, 0.0056369100000000 \] - \[ -0.0031032800000000, 0.0000000000000000, 0.0056837000000000 \] - 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