# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0491e09c-a155-4557-a42a-bf488db5dca6/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 HPbIO / Pnma (62) / materials id 697084](https://mdr.nims.go.jp/datasets/5366f450-c8d9-49fd-999b-311c51e22bcd) ## 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, 1 ]primitive_cell: lattice: - [ 7.699308090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.167051290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.432672920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.197161840000000, 0.750000000000000, 0.109441750000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.697161840000000, 0.750000000000000, 0.390558250000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.802838160000000, 0.250000000000000, 0.890558250000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.302838160000000, 0.250000000000000, 0.609441750000000 ] mass: 1.007940 - symbol: Pb # 5 coordinates: [ 0.315284050000000, 0.750000000000000, 0.417901170000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.815284050000000, 0.750000000000000, 0.082098830000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.684715950000000, 0.250000000000000, 0.582098830000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.184715950000000, 0.250000000000000, 0.917901170000000 ] mass: 207.200000 - symbol: I # 9 coordinates: [ 0.450521750000000, 0.250000000000000, 0.178462820000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.950521750000000, 0.250000000000000, 0.321537180000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.549478250000000, 0.750000000000000, 0.821537180000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.049478250000000, 0.750000000000000, 0.678462820000000 ] mass: 126.904470 - symbol: O # 13 coordinates: [ 0.118840550000000, 0.750000000000000, 0.034852680000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.618840550000000, 0.750000000000000, 0.465147320000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.881159450000000, 0.250000000000000, 0.965147320000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.381159450000000, 0.250000000000000, 0.534852680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.129881800846341, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.239977847740866, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095852712691006 ] # c*unit_cell: lattice: - [ 7.699308090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.167051290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.432672920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.197161840000000, 0.750000000000000, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.697161840000000, 0.750000000000000, 0.390558250000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.802838160000000, 0.250000000000000, 0.890558250000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.302838160000000, 0.250000000000000, 0.609441750000000 ] mass: 1.007940 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.315284050000000, 0.750000000000000, 0.417901170000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.815284050000000, 0.750000000000000, 0.082098830000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.684715950000000, 0.250000000000000, 0.582098830000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.184715950000000, 0.250000000000000, 0.917901170000000 ] mass: 207.200000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.450521750000000, 0.250000000000000, 0.178462820000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.950521750000000, 0.250000000000000, 0.321537180000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.549478250000000, 0.750000000000000, 0.821537180000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.049478250000000, 0.750000000000000, 0.678462820000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.118840550000000, 0.750000000000000, 0.034852680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.618840550000000, 0.750000000000000, 0.465147320000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.881159450000000, 0.250000000000000, 0.965147320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.381159450000000, 0.250000000000000, 0.534852680000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 15.398616179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.501153870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.432672920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.098580920000000, 0.250000000000000, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.598580920000000, 0.250000000000000, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.098580920000000, 0.583333333333333, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.598580920000000, 0.583333333333333, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.098580920000000, 0.916666666666667, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.598580920000000, 0.916666666666667, 0.109441750000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.348580920000000, 0.250000000000000, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.848580920000000, 0.250000000000000, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.348580920000000, 0.583333333333333, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.848580920000000, 0.583333333333333, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 11 coordinates: [ 0.348580920000000, 0.916666666666667, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.848580920000000, 0.916666666666667, 0.390558250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.401419080000000, 0.083333333333333, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.901419080000000, 0.083333333333333, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.401419080000000, 0.416666666666667, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.901419080000000, 0.416666666666667, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.401419080000000, 0.750000000000000, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.901419080000000, 0.750000000000000, 0.890558250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.151419080000000, 0.083333333333333, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.651419080000000, 0.083333333333333, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.151419080000000, 0.416666666666667, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.651419080000000, 0.416666666666667, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.151419080000000, 0.750000000000000, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.651419080000000, 0.750000000000000, 0.609441750000000 ] mass: 1.007940 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.157642025000000, 0.250000000000000, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.657642025000000, 0.250000000000000, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.157642025000000, 0.583333333333333, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.657642025000000, 0.583333333333333, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.157642025000000, 0.916666666666667, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.657642025000000, 0.916666666666667, 0.417901170000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.407642025000000, 0.250000000000000, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.907642025000000, 0.250000000000000, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.407642025000000, 0.583333333333333, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.907642025000000, 0.583333333333333, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.407642025000000, 0.916666666666667, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 36 coordinates: [ 0.907642025000000, 0.916666666666667, 0.082098830000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.342357975000000, 0.083333333333333, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.842357975000000, 0.083333333333333, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.342357975000000, 0.416666666666667, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.842357975000000, 0.416666666666667, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.342357975000000, 0.750000000000000, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 42 coordinates: [ 0.842357975000000, 0.750000000000000, 0.582098830000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.092357975000000, 0.083333333333333, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.592357975000000, 0.083333333333333, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.092357975000000, 0.416666666666667, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.592357975000000, 0.416666666666667, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.092357975000000, 0.750000000000000, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.592357975000000, 0.750000000000000, 0.917901170000000 ] mass: 207.200000 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.225260875000000, 0.083333333333333, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.725260875000000, 0.083333333333333, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.225260875000000, 0.416666666666667, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.725260875000000, 0.416666666666667, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.225260875000000, 0.750000000000000, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.725260875000000, 0.750000000000000, 0.178462820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.475260875000000, 0.083333333333333, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.975260875000000, 0.083333333333333, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.475260875000000, 0.416666666666667, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.975260875000000, 0.416666666666667, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.475260875000000, 0.750000000000000, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.975260875000000, 0.750000000000000, 0.321537180000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.274739125000000, 0.250000000000000, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.774739125000000, 0.250000000000000, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.274739125000000, 0.583333333333333, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.774739125000000, 0.583333333333333, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.274739125000000, 0.916666666666667, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.774739125000000, 0.916666666666667, 0.821537180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.024739125000000, 0.250000000000000, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.524739125000000, 0.250000000000000, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.024739125000000, 0.583333333333333, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.524739125000000, 0.583333333333333, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.024739125000000, 0.916666666666667, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.524739125000000, 0.916666666666667, 0.678462820000000 ] mass: 126.904470 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.059420275000000, 0.250000000000000, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.559420275000000, 0.250000000000000, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.059420275000000, 0.583333333333333, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.559420275000000, 0.583333333333333, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.059420275000000, 0.916666666666667, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.559420275000000, 0.916666666666667, 0.034852680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.309420275000000, 0.250000000000000, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.809420275000000, 0.250000000000000, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.309420275000000, 0.583333333333333, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.809420275000000, 0.583333333333333, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.309420275000000, 0.916666666666667, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.809420275000000, 0.916666666666667, 0.465147320000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.440579725000000, 0.083333333333333, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.940579725000000, 0.083333333333333, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.440579725000000, 0.416666666666667, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.940579725000000, 0.416666666666667, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.440579725000000, 0.750000000000000, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.940579725000000, 0.750000000000000, 0.965147320000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.190579725000000, 0.083333333333333, 0.534852680000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.690579725000000, 0.083333333333333, 0.534852680000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.190579725000000, 0.416666666666667, 0.534852680000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.690579725000000, 0.416666666666667, 0.534852680000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.190579725000000, 0.750000000000000, 0.534852680000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.690579725000000, 0.750000000000000, 0.534852680000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (H) - [ 0.471209470000000, 0.000000000000000, 0.183160390000000 ] - [ 0.000000000000000, 0.562392050000000, 0.000000000000000 ] - [ 0.139111990000000, 0.000000000000000, 0.293664360000000 ]- # 2 (H) - [ 0.471209470000000, 0.000000000000000, -0.183160390000000 ] - [ 0.000000000000000, 0.562392050000000, 0.000000000000000 ] - [ -0.139111990000000, 0.000000000000000, 0.293664360000000 ]- # 3 (H) - [ 0.471209470000000, 0.000000000000000, 0.183160390000000 ] - [ 0.000000000000000, 0.562392050000000, 0.000000000000000 ] - [ 0.139111990000000, 0.000000000000000, 0.293664360000000 ]- # 4 (H) - [ 0.471209470000000, 0.000000000000000, -0.183160390000000 ] - [ 0.000000000000000, 0.562392050000000, 0.000000000000000 ] - [ -0.139111990000000, 0.000000000000000, 0.293664360000000 ]- # 5 (Pb) - [ 3.529225970000000, 0.000000000000000, 0.054716160000000 ] - [ 0.000000000000000, 4.045869260000000, 0.000000000000000 ] - [ -0.003357000000000, 0.000000000000000, 3.413387970000000 ]- # 6 (Pb) - [ 3.529225970000000, 0.000000000000000, -0.054716160000000 ] - [ 0.000000000000000, 4.045869260000000, 0.000000000000000 ] - [ 0.003357000000000, 0.000000000000000, 3.413387970000000 ]- # 7 (Pb) - [ 3.529225970000000, 0.000000000000000, 0.054716160000000 ] - [ 0.000000000000000, 4.045869260000000, 0.000000000000000 ] - [ -0.003357000000000, 0.000000000000000, 3.413387970000000 ]- # 8 (Pb) - [ 3.529225970000000, 0.000000000000000, -0.054716160000000 ] - [ 0.000000000000000, 4.045869260000000, 0.000000000000000 ] - [ 0.003357000000000, 0.000000000000000, 3.413387970000000 ]- # 9 (I) - [ -1.626035890000000, 0.000000000000000, 0.110324740000000 ] - [ 0.000000000000000, -1.785945210000000, 0.000000000000000 ] - [ 0.160581200000000, 0.000000000000000, -2.085081880000000 ]- # 10 (I) - [ -1.626035890000000, 0.000000000000000, -0.110324740000000 ] - [ 0.000000000000000, -1.785945210000000, 0.000000000000000 ] - [ -0.160581200000000, 0.000000000000000, -2.085081880000000 ]- # 11 (I) - [ -1.626035890000000, 0.000000000000000, 0.110324740000000 ] - [ 0.000000000000000, -1.785945210000000, 0.000000000000000 ] - [ 0.160581200000000, 0.000000000000000, -2.085081880000000 ]- # 12 (I) - [ -1.626035890000000, 0.000000000000000, -0.110324740000000 ] - [ 0.000000000000000, -1.785945210000000, 0.000000000000000 ] - [ -0.160581200000000, 0.000000000000000, -2.085081880000000 ]- # 13 (O) - [ -2.374399540000000, 0.000000000000000, 0.457996760000000 ] - [ 0.000000000000000, -2.822316100000000, 0.000000000000000 ] - [ 0.607427690000000, 0.000000000000000, -1.621970450000000 ]- # 14 (O) - [ -2.374399540000000, 0.000000000000000, -0.457996760000000 ] - [ 0.000000000000000, -2.822316100000000, 0.000000000000000 ] - [ -0.607427690000000, 0.000000000000000, -1.621970450000000 ]- # 15 (O) - [ -2.374399540000000, 0.000000000000000, 0.457996760000000 ] - [ 0.000000000000000, -2.822316100000000, 0.000000000000000 ] - [ 0.607427690000000, 0.000000000000000, -1.621970450000000 ]- # 16 (O) - [ -2.374399540000000, 0.000000000000000, -0.457996760000000 ] - [ 0.000000000000000, -2.822316100000000, 0.000000000000000 ] - [ -0.607427690000000, 0.000000000000000, -1.621970450000000 ]dielectric_constant: - [ 6.082832530000000, 0.000000000000000, 0.000000000000000 ] - 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