# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2fc26b2-16a1-47ee-a99e-fa5fb3421f08/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 CsGaSe3 / P2_1/c (14) / materials id 510283](https://mdr.nims.go.jp/datasets/be4d72bf-0449-47d7-b946-34132f97859a) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.590467940000000, 0.000000000000000, 0.047877630000000 ] # a - [ 0.000000000000000, 12.784182680000001, 0.000000000000000 ] # b - [ -1.833181720000000, 0.000000000000000, 6.468931560000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.743684460000000, 0.420015540000000, 0.210043530000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.256315540000000, 0.920015540000000, 0.289956470000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.256315540000000, 0.579984460000000, 0.789956470000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.743684460000000, 0.079984460000000, 0.710043530000000 ] mass: 132.905452 - symbol: Ga # 5 coordinates: [ 0.178753750000000, 0.272961440000000, 0.148709610000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.821246250000000, 0.772961440000000, 0.351290390000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.821246250000000, 0.727038560000000, 0.851290390000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.178753750000000, 0.227038560000000, 0.648709610000000 ] mass: 69.723000 - symbol: Se # 9 coordinates: [ 0.289906740000000, 0.072837710000000, 0.852655200000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.710093260000000, 0.572837710000000, 0.647344800000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.710093260000000, 0.927162290000000, 0.147344800000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.289906740000000, 0.427162290000000, 0.352655200000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.004270980000000, 0.669768030000000, 0.180404270000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.995729020000000, 0.169768030000000, 0.319595730000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.995729020000000, 0.330231970000000, 0.819595730000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.004270980000000, 0.830231970000000, 0.680404270000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.450304760000000, 0.175191800000000, 0.139980830000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.549695240000000, 0.675191800000000, 0.360019170000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.549695240000000, 0.824808200000000, 0.860019170000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.450304760000000, 0.324808200000000, 0.639980830000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.131509115674525, 0.000000000000000, 0.037267376325111 ] # a* - [ 0.000000000000000, 0.078221660706119, 0.000000000000000 ] # b* - [ -0.000973320667176, 0.000000000000000, 0.154309211202296 ] # c*unit_cell: lattice: - [ 7.590467940000000, 0.000000000000000, 0.047877630000000 ] # a - [ 0.000000000000000, 12.784182680000001, 0.000000000000000 ] # b - [ -1.833181720000000, 0.000000000000000, 6.468931560000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.743684460000000, 0.420015540000000, 0.210043530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.256315540000000, 0.920015540000000, 0.289956470000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.256315540000000, 0.579984460000000, 0.789956470000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.743684460000000, 0.079984460000000, 0.710043530000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.178753750000000, 0.272961440000000, 0.148709610000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.821246250000000, 0.772961440000000, 0.351290390000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.821246250000000, 0.727038560000000, 0.851290390000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.178753750000000, 0.227038560000000, 0.648709610000000 ] mass: 69.723000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.289906740000000, 0.072837710000000, 0.852655200000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.710093260000000, 0.572837710000000, 0.647344800000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.710093260000000, 0.927162290000000, 0.147344800000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.289906740000000, 0.427162290000000, 0.352655200000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.004270980000000, 0.669768030000000, 0.180404270000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.995729020000000, 0.169768030000000, 0.319595730000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.995729020000000, 0.330231970000000, 0.819595730000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.004270980000000, 0.830231970000000, 0.680404270000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.450304760000000, 0.175191800000000, 0.139980830000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.549695240000000, 0.675191800000000, 0.360019170000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.549695240000000, 0.824808200000000, 0.860019170000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.450304760000000, 0.324808200000000, 0.639980830000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 15.180935880000000, 0.000000000000000, 0.095755260000000 ] # a - [ 0.000000000000000, 12.784182680000001, 0.000000000000000 ] # b - [ -3.666363440000000, 0.000000000000000, 12.937863119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.371842230000000, 0.420015540000000, 0.105021765000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.871842230000000, 0.420015540000000, 0.105021765000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.371842230000000, 0.420015540000000, 0.605021765000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.871842230000000, 0.420015540000000, 0.605021765000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.128157770000000, 0.920015540000000, 0.144978235000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.628157770000000, 0.920015540000000, 0.144978235000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.128157770000000, 0.920015540000000, 0.644978235000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.628157770000000, 0.920015540000000, 0.644978235000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.128157770000000, 0.579984460000000, 0.394978235000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.628157770000000, 0.579984460000000, 0.394978235000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.128157770000000, 0.579984460000000, 0.894978235000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.628157770000000, 0.579984460000000, 0.894978235000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.371842230000000, 0.079984460000000, 0.355021765000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.871842230000000, 0.079984460000000, 0.355021765000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.371842230000000, 0.079984460000000, 0.855021765000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.871842230000000, 0.079984460000000, 0.855021765000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.089376875000000, 0.272961440000000, 0.074354805000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.589376875000000, 0.272961440000000, 0.074354805000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.089376875000000, 0.272961440000000, 0.574354805000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.589376875000000, 0.272961440000000, 0.574354805000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.410623125000000, 0.772961440000000, 0.175645195000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.910623125000000, 0.772961440000000, 0.175645195000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.410623125000000, 0.772961440000000, 0.675645195000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.910623125000000, 0.772961440000000, 0.675645195000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.410623125000000, 0.727038560000000, 0.425645195000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.910623125000000, 0.727038560000000, 0.425645195000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.410623125000000, 0.727038560000000, 0.925645195000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.910623125000000, 0.727038560000000, 0.925645195000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.089376875000000, 0.227038560000000, 0.324354805000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.589376875000000, 0.227038560000000, 0.324354805000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.089376875000000, 0.227038560000000, 0.824354805000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.589376875000000, 0.227038560000000, 0.824354805000000 ] mass: 69.723000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.144953370000000, 0.072837710000000, 0.426327600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.644953370000000, 0.072837710000000, 0.426327600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.144953370000000, 0.072837710000000, 0.926327600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.644953370000000, 0.072837710000000, 0.926327600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.355046630000000, 0.572837710000000, 0.323672400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.855046630000000, 0.572837710000000, 0.323672400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.355046630000000, 0.572837710000000, 0.823672400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.855046630000000, 0.572837710000000, 0.823672400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.355046630000000, 0.927162290000000, 0.073672400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.855046630000000, 0.927162290000000, 0.073672400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.355046630000000, 0.927162290000000, 0.573672400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.855046630000000, 0.927162290000000, 0.573672400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.144953370000000, 0.427162290000000, 0.176327600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.644953370000000, 0.427162290000000, 0.176327600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.144953370000000, 0.427162290000000, 0.676327600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.644953370000000, 0.427162290000000, 0.676327600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.002135490000000, 0.669768030000000, 0.090202135000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.502135490000000, 0.669768030000000, 0.090202135000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.002135490000000, 0.669768030000000, 0.590202135000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.502135490000000, 0.669768030000000, 0.590202135000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.497864510000000, 0.169768030000000, 0.159797865000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.997864510000000, 0.169768030000000, 0.159797865000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.497864510000000, 0.169768030000000, 0.659797865000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.997864510000000, 0.169768030000000, 0.659797865000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.497864510000000, 0.330231970000000, 0.409797865000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.997864510000000, 0.330231970000000, 0.409797865000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.497864510000000, 0.330231970000000, 0.909797865000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.997864510000000, 0.330231970000000, 0.909797865000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.002135490000000, 0.830231970000000, 0.340202135000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.502135490000000, 0.830231970000000, 0.340202135000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.002135490000000, 0.830231970000000, 0.840202135000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.502135490000000, 0.830231970000000, 0.840202135000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.225152380000000, 0.175191800000000, 0.069990415000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.725152380000000, 0.175191800000000, 0.069990415000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.225152380000000, 0.175191800000000, 0.569990415000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.725152380000000, 0.175191800000000, 0.569990415000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.274847620000000, 0.675191800000000, 0.180009585000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.774847620000000, 0.675191800000000, 0.180009585000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.274847620000000, 0.675191800000000, 0.680009585000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.774847620000000, 0.675191800000000, 0.680009585000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.274847620000000, 0.824808200000000, 0.430009585000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.774847620000000, 0.824808200000000, 0.430009585000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.274847620000000, 0.824808200000000, 0.930009585000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.774847620000000, 0.824808200000000, 0.930009585000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.225152380000000, 0.324808200000000, 0.319990415000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.725152380000000, 0.324808200000000, 0.319990415000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.225152380000000, 0.324808200000000, 0.819990415000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.725152380000000, 0.324808200000000, 0.819990415000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.470265110000000, -0.012291830000000, -0.057568020000000 ] - [ -0.064043710000000, 1.516054320000000, 0.089168760000000 ] - [ -0.041374990000000, 0.121619940000000, 1.389398270000000 ]- # 2 (Cs) - [ 1.470265110000000, 0.012291830000000, -0.057568020000000 ] - [ 0.064043710000000, 1.516054320000000, -0.089168760000000 ] - [ -0.041374990000000, -0.121619940000000, 1.389398270000000 ]- # 3 (Cs) - [ 1.470265110000000, -0.012291830000000, -0.057568020000000 ] - [ -0.064043710000000, 1.516054320000000, 0.089168760000000 ] - [ -0.041374990000000, 0.121619940000000, 1.389398270000000 ]- # 4 (Cs) - [ 1.470265110000000, 0.012291830000000, -0.057568020000000 ] - [ 0.064043710000000, 1.516054320000000, -0.089168760000000 ] - [ -0.041374990000000, -0.121619940000000, 1.389398270000000 ]- # 5 (Ga) - [ 1.748291390000000, 0.179628380000000, -0.260926420000000 ] - [ -0.104177930000000, 1.686499870000000, -0.057423720000000 ] - [ -0.840339770000000, 0.079378390000000, 2.920330080000000 ]- # 6 (Ga) - [ 1.748291390000000, -0.179628380000000, -0.260926420000000 ] - [ 0.104177930000000, 1.686499870000000, 0.057423720000000 ] - [ -0.840339770000000, -0.079378390000000, 2.920330080000000 ]- # 7 (Ga) - [ 1.748291390000000, 0.179628380000000, -0.260926420000000 ] - [ -0.104177930000000, 1.686499870000000, -0.057423720000000 ] - [ -0.840339770000000, 0.079378390000000, 2.920330080000000 ]- # 8 (Ga) - [ 1.748291390000000, -0.179628380000000, -0.260926420000000 ] - [ 0.104177930000000, 1.686499870000000, 0.057423720000000 ] - [ -0.840339770000000, -0.079378390000000, 2.920330080000000 ]- # 9 (Se) - [ -0.631331070000000, 0.227827330000000, 0.161356350000000 ] - [ 0.227042420000000, -0.952011620000000, 0.343263860000000 ] - [ 0.152890110000000, 0.403416620000000, -1.055945930000000 ]- # 10 (Se) - [ -0.631331070000000, -0.227827330000000, 0.161356350000000 ] - [ -0.227042420000000, -0.952011620000000, -0.343263860000000 ] - [ 0.152890110000000, -0.403416620000000, -1.055945930000000 ]- # 11 (Se) - [ -0.631331070000000, 0.227827330000000, 0.161356350000000 ] - [ 0.227042420000000, -0.952011620000000, 0.343263860000000 ] - [ 0.152890110000000, 0.403416620000000, -1.055945930000000 ]- # 12 (Se) - [ -0.631331070000000, -0.227827330000000, 0.161356350000000 ] - [ -0.227042420000000, -0.952011620000000, -0.343263860000000 ] - [ 0.152890110000000, -0.403416620000000, -1.055945930000000 ]- # 13 (Se) - [ -1.534385610000000, 0.463310080000000, 0.303866880000000 ] - [ 0.378236930000000, -1.366890730000000, -0.029094570000000 ] - [ 0.384346630000000, -0.063581840000000, -2.439551970000000 ]- # 14 (Se) - [ -1.534385610000000, -0.463310080000000, 0.303866880000000 ] - [ -0.378236930000000, -1.366890730000000, 0.029094570000000 ] - [ 0.384346630000000, 0.063581840000000, -2.439551970000000 ]- # 15 (Se) - [ -1.534385610000000, 0.463310080000000, 0.303866880000000 ] - [ 0.378236930000000, -1.366890730000000, -0.029094570000000 ] - [ 0.384346630000000, -0.063581840000000, -2.439551970000000 ]- # 16 (Se) - [ -1.534385610000000, -0.463310080000000, 0.303866880000000 ] - [ -0.378236930000000, -1.366890730000000, 0.029094570000000 ] - [ 0.384346630000000, 0.063581840000000, -2.439551970000000 ]- # 17 (Se) - [ -1.052839830000000, 0.023914580000000, -0.146728800000000 ] - [ 0.170085890000000, -0.883651840000000, 0.219719890000000 ] - [ 0.344478010000000, 0.126290430000000, -0.814230450000000 ]- # 18 (Se) - [ -1.052839830000000, -0.023914580000000, -0.146728800000000 ] - [ -0.170085890000000, -0.883651840000000, -0.219719890000000 ] - [ 0.344478010000000, -0.126290430000000, -0.814230450000000 ]- # 19 (Se) - [ -1.052839830000000, 0.023914580000000, -0.146728800000000 ] - [ 0.170085890000000, -0.883651840000000, 0.219719890000000 ] - [ 0.344478010000000, 0.126290430000000, -0.814230450000000 ]- # 20 (Se) - [ -1.052839830000000, -0.023914580000000, -0.146728800000000 ] - [ -0.170085890000000, -0.883651840000000, -0.219719890000000 ] - [ 0.344478010000000, -0.126290430000000, -0.814230450000000 ]dielectric_constant: - 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