# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba13dd29-99af-4349-9615-ee1c12a4478c/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 Ca2NbInO6 / P2_1/c (14) / materials id 560645](https://mdr.nims.go.jp/datasets/74d611a0-5b00-4451-9fbe-d95d590e18fe) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.501226150000000, 0.000000000000000, -0.006468410000000 ] # a - [ 0.000000000000000, 5.731914860000000, 0.000000000000000 ] # b - [ -5.525936300000000, 0.000000000000000, 7.921953290000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.238050850000000, 0.557247330000000, 0.253558690000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.761949150000000, 0.442752670000000, 0.746441310000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.238050850000000, 0.942752670000000, 0.753558690000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.761949150000000, 0.057247330000000, 0.246441310000000 ] mass: 40.078000 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: O # 9 coordinates: [ 0.649010400000000, 0.044118760000000, 0.760043700000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.121443270000000, 0.710248490000000, 0.936920050000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.757857160000000, 0.688769160000000, 0.553314480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.121443270000000, 0.789751510000000, 0.436920050000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.350989600000000, 0.955881240000000, 0.239956300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.649010400000000, 0.455881240000000, 0.260043700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.757857160000000, 0.811230840000000, 0.053314480000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.242142840000000, 0.188769160000000, 0.946685520000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.878556730000000, 0.210248490000000, 0.563079950000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.878556730000000, 0.289751510000000, 0.063079950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.242142840000000, 0.311230840000000, 0.446685520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.350989600000000, 0.544118760000000, 0.739956300000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.181926870595368, 0.000000000000000, 0.126902578362507 ] # a* - [ -0.000000000000000, 0.174461767912582, 0.000000000000000 ] # b* - [ 0.000148546393288, 0.000000000000000, 0.126335112221661 ] # c*unit_cell: lattice: - [ 5.501226150000000, 0.000000000000000, -0.006468410000000 ] # a - [ 0.000000000000000, 5.731914860000000, 0.000000000000000 ] # b - [ -5.525936300000000, 0.000000000000000, 7.921953290000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.238050850000000, 0.557247330000000, 0.253558690000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.761949150000000, 0.442752670000000, 0.746441310000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.238050850000000, 0.942752670000000, 0.753558690000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.761949150000000, 0.057247330000000, 0.246441310000000 ] mass: 40.078000 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.649010400000000, 0.044118760000000, 0.760043700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.121443270000000, 0.710248490000000, 0.936920050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.757857160000000, 0.688769160000000, 0.553314480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.121443270000000, 0.789751510000000, 0.436920050000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.350989600000000, 0.955881240000000, 0.239956300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.649010400000000, 0.455881240000000, 0.260043700000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.757857160000000, 0.811230840000000, 0.053314480000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.242142840000000, 0.188769160000000, 0.946685520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.878556730000000, 0.210248490000000, 0.563079950000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.878556730000000, 0.289751510000000, 0.063079950000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.242142840000000, 0.311230840000000, 0.446685520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.350989600000000, 0.544118760000000, 0.739956300000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.002452300000000, 0.000000000000000, -0.012936820000000 ] # a - [ 0.000000000000000, 11.463829720000000, 0.000000000000000 ] # b - [ -5.525936300000000, 0.000000000000000, 7.921953290000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.119025425000000, 0.278623665000000, 0.253558690000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.619025425000000, 0.278623665000000, 0.253558690000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.119025425000000, 0.778623665000000, 0.253558690000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.619025425000000, 0.778623665000000, 0.253558690000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.380974575000000, 0.221376335000000, 0.746441310000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.880974575000000, 0.221376335000000, 0.746441310000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.380974575000000, 0.721376335000000, 0.746441310000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.880974575000000, 0.721376335000000, 0.746441310000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.119025425000000, 0.471376335000000, 0.753558690000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.619025425000000, 0.471376335000000, 0.753558690000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.119025425000000, 0.971376335000000, 0.753558690000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.619025425000000, 0.971376335000000, 0.753558690000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.380974575000000, 0.028623665000000, 0.246441310000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.880974575000000, 0.028623665000000, 0.246441310000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.380974575000000, 0.528623665000000, 0.246441310000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.880974575000000, 0.528623665000000, 0.246441310000000 ] mass: 40.078000 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.324505200000000, 0.022059380000000, 0.760043700000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.824505200000000, 0.022059380000000, 0.760043700000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.324505200000000, 0.522059380000000, 0.760043700000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.824505200000000, 0.522059380000000, 0.760043700000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.060721635000000, 0.355124245000000, 0.936920050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.560721635000000, 0.355124245000000, 0.936920050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.060721635000000, 0.855124245000000, 0.936920050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.560721635000000, 0.855124245000000, 0.936920050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.378928580000000, 0.344384580000000, 0.553314480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.878928580000000, 0.344384580000000, 0.553314480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.378928580000000, 0.844384580000000, 0.553314480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.878928580000000, 0.844384580000000, 0.553314480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.060721635000000, 0.394875755000000, 0.436920050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.560721635000000, 0.394875755000000, 0.436920050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.060721635000000, 0.894875755000000, 0.436920050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.560721635000000, 0.894875755000000, 0.436920050000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.175494800000000, 0.477940620000000, 0.239956300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.675494800000000, 0.477940620000000, 0.239956300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.175494800000000, 0.977940620000000, 0.239956300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.675494800000000, 0.977940620000000, 0.239956300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.324505200000000, 0.227940620000000, 0.260043700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.824505200000000, 0.227940620000000, 0.260043700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.324505200000000, 0.727940620000000, 0.260043700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.824505200000000, 0.727940620000000, 0.260043700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.378928580000000, 0.405615420000000, 0.053314480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.878928580000000, 0.405615420000000, 0.053314480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.378928580000000, 0.905615420000000, 0.053314480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.878928580000000, 0.905615420000000, 0.053314480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.121071420000000, 0.094384580000000, 0.946685520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.621071420000000, 0.094384580000000, 0.946685520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.121071420000000, 0.594384580000000, 0.946685520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.621071420000000, 0.594384580000000, 0.946685520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.439278365000000, 0.105124245000000, 0.563079950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.939278365000000, 0.105124245000000, 0.563079950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.439278365000000, 0.605124245000000, 0.563079950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.939278365000000, 0.605124245000000, 0.563079950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.439278365000000, 0.144875755000000, 0.063079950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.939278365000000, 0.144875755000000, 0.063079950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.439278365000000, 0.644875755000000, 0.063079950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.939278365000000, 0.644875755000000, 0.063079950000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.121071420000000, 0.155615420000000, 0.446685520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.621071420000000, 0.155615420000000, 0.446685520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.121071420000000, 0.655615420000000, 0.446685520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.621071420000000, 0.655615420000000, 0.446685520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.175494800000000, 0.272059380000000, 0.739956300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.675494800000000, 0.272059380000000, 0.739956300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.175494800000000, 0.772059380000000, 0.739956300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.675494800000000, 0.772059380000000, 0.739956300000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.503558770000000, 0.123987690000000, -0.117390820000000 ] - [ 0.223342130000000, 2.469451200000000, -0.064144060000000 ] - [ 0.055675440000000, -0.205217030000000, 2.359556580000000 ]- # 2 (Ca) - [ 2.503558770000000, 0.123987690000000, -0.117390820000000 ] - [ 0.223342130000000, 2.469451200000000, -0.064144060000000 ] - [ 0.055675440000000, -0.205217030000000, 2.359556580000000 ]- # 3 (Ca) - [ 2.503558770000000, -0.123987690000000, -0.117390820000000 ] - [ -0.223342130000000, 2.469451200000000, 0.064144060000000 ] - [ 0.055675440000000, 0.205217030000000, 2.359556580000000 ]- # 4 (Ca) - [ 2.503558770000000, -0.123987690000000, -0.117390820000000 ] - [ -0.223342130000000, 2.469451200000000, 0.064144060000000 ] - [ 0.055675440000000, 0.205217030000000, 2.359556580000000 ]- # 5 (Nb) - [ 6.769883870000000, -0.488223500000000, -0.607967600000000 ] - [ 0.165601730000000, 6.857263410000000, -0.075545470000000 ] - [ 0.343407780000000, -0.226543420000000, 6.699667470000001 ]- # 6 (Nb) - [ 6.769883870000000, 0.488223500000000, -0.607967600000000 ] - [ -0.165601730000000, 6.857263410000000, 0.075545470000000 ] - [ 0.343407780000000, 0.226543420000000, 6.699667470000001 ]- # 7 (In) - [ 3.889806210000000, 0.392467080000000, 0.569849510000000 ] - [ -0.379868690000000, 4.150994980000000, -0.021843240000000 ] - [ -0.542853330000000, -0.209652210000000, 3.971114170000000 ]- # 8 (In) - [ 3.889806210000000, -0.392467080000000, 0.569849510000000 ] - [ 0.379868690000000, 4.150994980000000, 0.021843240000000 ] - [ -0.542853330000000, 0.209652210000000, 3.971114170000001 ]- # 9 (O) - [ -2.072978690000000, -0.016323000000000, -0.454138160000000 ] - [ -0.174615130000000, -1.779182760000000, 0.247264060000000 ] - [ -0.536481990000000, 0.286425880000000, -3.958183630000001 ]- # 10 (O) - [ -2.532431070000000, 1.084899410000000, 0.298019580000000 ] - [ 1.059076640000000, -3.489095090000000, -0.509614290000000 ] - [ 0.283934510000000, -0.434273490000000, -1.884244850000000 ]- # 11 (O) - [ -3.227994040000000, 1.018900210000000, 0.292568440000000 ] - [ 1.091724590000000, -2.705302530000000, -0.208113130000000 ] - [ 0.296594810000000, -0.089590480000000, -1.852518910000000 ]- # 12 (O) - [ -2.532431070000000, -1.084899410000000, 0.298019580000000 ] - [ -1.059076640000000, -3.489095090000000, 0.509614290000000 ] - [ 0.283934510000000, 0.434273490000000, -1.884244850000000 ]- # 13 (O) - [ -2.072978690000000, -0.016323000000000, -0.454138160000000 ] - [ -0.174615130000000, -1.779182760000000, 0.247264060000000 ] - [ -0.536481990000000, 0.286425880000000, -3.958183630000001 ]- # 14 (O) - [ -2.072978690000000, 0.016323000000000, -0.454138160000000 ] - [ 0.174615130000000, -1.779182760000000, -0.247264060000000 ] - [ -0.536481990000000, -0.286425880000000, -3.958183630000001 ]- # 15 (O) - [ -3.227994040000000, -1.018900210000000, 0.292568440000000 ] - [ -1.091724590000000, -2.705302530000000, 0.208113130000000 ] - [ 0.296594810000000, 0.089590480000000, -1.852518910000000 ]- # 16 (O) - [ -3.227994040000000, -1.018900210000000, 0.292568440000000 ] - [ -1.091724590000000, -2.705302530000000, 0.208113130000000 ] - [ 0.296594810000000, 0.089590480000000, -1.852518910000000 ]- # 17 (O) - [ -2.532431070000000, -1.084899410000000, 0.298019580000000 ] - [ -1.059076640000000, -3.489095090000000, 0.509614290000000 ] - [ 0.283934510000000, 0.434273490000000, -1.884244850000000 ]- # 18 (O) - [ -2.532431070000000, 1.084899410000000, 0.298019580000000 ] - [ 1.059076640000000, -3.489095090000000, -0.509614290000000 ] - [ 0.283934510000000, -0.434273490000000, -1.884244850000000 ]- # 19 (O) - [ -3.227994040000000, 1.018900210000000, 0.292568440000000 ] - [ 1.091724590000000, -2.705302530000000, -0.208113130000000 ] - [ 0.296594810000000, -0.089590480000000, -1.852518910000000 ]- # 20 (O) - [ -2.072978690000000, 0.016323000000000, -0.454138160000000 ] - [ 0.174615130000000, -1.779182760000000, -0.247264060000000 ] - [ -0.536481990000000, -0.286425880000000, -3.958183630000001 ]dielectric_constant: - [ 4.892093770000000, 0.000000000000000, -0.056897160000000 ] - [ 0.000000000000000, 5.037608690000000, 0.000000000000000 ] - 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