# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f380001-a104-46f6-b9f9-5e79b35ab330/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 Pr(HO)3 / Pm (6) / materials id 625452](https://mdr.nims.go.jp/datasets/8c3442b4-9324-4ee1-a185-a83afa474057) ## 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: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.424906110000000, 0.000000000000000, -0.034143670000000 ] # a - [ 0.000000000000000, 3.719725710000000, 0.000000000000000 ] # b - [ -3.182859320000000, 0.000000000000000, 5.581541990000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.332232570000000, 0.000000000000000, 0.661468060000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.665540830000000, 0.500000000000000, 0.328112480000000 ] mass: 140.907650 - symbol: H # 3 coordinates: [ 0.858309180000000, 0.000000000000000, 0.130536810000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.863158230000000, 0.000000000000000, 0.718403570000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.275204200000000, 0.000000000000000, 0.135388970000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.139461720000000, 0.500000000000000, 0.859039600000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.134614450000000, 0.500000000000000, 0.271180830000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.722567180000000, 0.500000000000000, 0.854189550000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.917739830000000, 0.000000000000000, 0.303535350000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.690144030000000, 0.000000000000000, 0.604875870000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.388763430000000, 0.000000000000000, 0.075937040000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.080030750000000, 0.500000000000000, 0.686041250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.307630310000000, 0.500000000000000, 0.384703230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.609006260000000, 0.500000000000000, 0.913639370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156117403294937, 0.000000000000000, 0.089025529680103 ] # a* - [ 0.000000000000000, 0.268837026695713, 0.000000000000000 ] # b* - [ 0.000955008689160, 0.000000000000000, 0.179706550645689 ] # c*unit_cell: lattice: - [ 6.424906110000000, 0.000000000000000, -0.034143670000000 ] # a - [ 0.000000000000000, 3.719725710000000, 0.000000000000000 ] # b - [ -3.182859320000000, 0.000000000000000, 5.581541990000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.332232570000000, 0.000000000000000, 0.661468060000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.665540830000000, 0.500000000000000, 0.328112480000000 ] mass: 140.907650 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.858309180000000, 0.000000000000000, 0.130536810000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.863158230000000, 0.000000000000000, 0.718403570000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.275204200000000, 0.000000000000000, 0.135388970000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.139461720000000, 0.500000000000000, 0.859039600000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.134614450000000, 0.500000000000000, 0.271180830000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.722567180000000, 0.500000000000000, 0.854189550000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.917739830000000, 0.000000000000000, 0.303535350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.690144030000000, 0.000000000000000, 0.604875870000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.388763430000000, 0.000000000000000, 0.075937040000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.080030750000000, 0.500000000000000, 0.686041250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.307630310000000, 0.500000000000000, 0.384703230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.609006260000000, 0.500000000000000, 0.913639370000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.849812220000000, 0.000000000000000, -0.068287340000000 ] # a - [ 0.000000000000000, 7.439451420000000, 0.000000000000000 ] # b - [ -6.365718640000000, 0.000000000000000, 11.163083980000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.166116285000000, 0.000000000000000, 0.330734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666116285000000, 0.000000000000000, 0.330734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.166116285000000, 0.500000000000000, 0.330734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.666116285000000, 0.500000000000000, 0.330734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.166116285000000, 0.000000000000000, 0.830734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.666116285000000, 0.000000000000000, 0.830734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 7 coordinates: [ 0.166116285000000, 0.500000000000000, 0.830734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 8 coordinates: [ 0.666116285000000, 0.500000000000000, 0.830734030000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 9 coordinates: [ 0.332770415000000, 0.250000000000000, 0.164056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.832770415000000, 0.250000000000000, 0.164056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.332770415000000, 0.750000000000000, 0.164056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.832770415000000, 0.750000000000000, 0.164056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.332770415000000, 0.250000000000000, 0.664056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 14 coordinates: [ 0.832770415000000, 0.250000000000000, 0.664056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 15 coordinates: [ 0.332770415000000, 0.750000000000000, 0.664056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 16 coordinates: [ 0.832770415000000, 0.750000000000000, 0.664056240000000 ] mass: 140.907650 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.429154590000000, 0.000000000000000, 0.065268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.929154590000000, 0.000000000000000, 0.065268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.429154590000000, 0.500000000000000, 0.065268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.929154590000000, 0.500000000000000, 0.065268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.429154590000000, 0.000000000000000, 0.565268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.929154590000000, 0.000000000000000, 0.565268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.429154590000000, 0.500000000000000, 0.565268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.929154590000000, 0.500000000000000, 0.565268405000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.431579115000000, 0.000000000000000, 0.359201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.931579115000000, 0.000000000000000, 0.359201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.431579115000000, 0.500000000000000, 0.359201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.931579115000000, 0.500000000000000, 0.359201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.431579115000000, 0.000000000000000, 0.859201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.931579115000000, 0.000000000000000, 0.859201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.431579115000000, 0.500000000000000, 0.859201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.931579115000000, 0.500000000000000, 0.859201785000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.137602100000000, 0.000000000000000, 0.067694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.637602100000000, 0.000000000000000, 0.067694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.137602100000000, 0.500000000000000, 0.067694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.637602100000000, 0.500000000000000, 0.067694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.137602100000000, 0.000000000000000, 0.567694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.637602100000000, 0.000000000000000, 0.567694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.137602100000000, 0.500000000000000, 0.567694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.637602100000000, 0.500000000000000, 0.567694485000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.069730860000000, 0.250000000000000, 0.429519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.569730860000000, 0.250000000000000, 0.429519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.069730860000000, 0.750000000000000, 0.429519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.569730860000000, 0.750000000000000, 0.429519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.069730860000000, 0.250000000000000, 0.929519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.569730860000000, 0.250000000000000, 0.929519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.069730860000000, 0.750000000000000, 0.929519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.569730860000000, 0.750000000000000, 0.929519800000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.067307225000000, 0.250000000000000, 0.135590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.567307225000000, 0.250000000000000, 0.135590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.067307225000000, 0.750000000000000, 0.135590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.567307225000000, 0.750000000000000, 0.135590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.067307225000000, 0.250000000000000, 0.635590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.567307225000000, 0.250000000000000, 0.635590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.067307225000000, 0.750000000000000, 0.635590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.567307225000000, 0.750000000000000, 0.635590415000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.361283590000000, 0.250000000000000, 0.427094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.861283590000000, 0.250000000000000, 0.427094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.361283590000000, 0.750000000000000, 0.427094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.861283590000000, 0.750000000000000, 0.427094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.361283590000000, 0.250000000000000, 0.927094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.861283590000000, 0.250000000000000, 0.927094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.361283590000000, 0.750000000000000, 0.927094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.861283590000000, 0.750000000000000, 0.927094775000000 ] mass: 1.007940 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.458869915000000, 0.000000000000000, 0.151767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.958869915000000, 0.000000000000000, 0.151767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.458869915000000, 0.500000000000000, 0.151767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.958869915000000, 0.500000000000000, 0.151767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.458869915000000, 0.000000000000000, 0.651767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.958869915000000, 0.000000000000000, 0.651767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.458869915000000, 0.500000000000000, 0.651767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.958869915000000, 0.500000000000000, 0.651767675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.345072015000000, 0.000000000000000, 0.302437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.845072015000000, 0.000000000000000, 0.302437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.345072015000000, 0.500000000000000, 0.302437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.845072015000000, 0.500000000000000, 0.302437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.345072015000000, 0.000000000000000, 0.802437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.845072015000000, 0.000000000000000, 0.802437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.345072015000000, 0.500000000000000, 0.802437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.845072015000000, 0.500000000000000, 0.802437935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.194381715000000, 0.000000000000000, 0.037968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.694381715000000, 0.000000000000000, 0.037968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.194381715000000, 0.500000000000000, 0.037968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.694381715000000, 0.500000000000000, 0.037968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.194381715000000, 0.000000000000000, 0.537968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.694381715000000, 0.000000000000000, 0.537968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.194381715000000, 0.500000000000000, 0.537968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.694381715000000, 0.500000000000000, 0.537968520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.040015375000000, 0.250000000000000, 0.343020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.540015375000000, 0.250000000000000, 0.343020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.040015375000000, 0.750000000000000, 0.343020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.540015375000000, 0.750000000000000, 0.343020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.040015375000000, 0.250000000000000, 0.843020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.540015375000000, 0.250000000000000, 0.843020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.040015375000000, 0.750000000000000, 0.843020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.540015375000000, 0.750000000000000, 0.843020625000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.153815155000000, 0.250000000000000, 0.192351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.653815155000000, 0.250000000000000, 0.192351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.153815155000000, 0.750000000000000, 0.192351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.653815155000000, 0.750000000000000, 0.192351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.153815155000000, 0.250000000000000, 0.692351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.653815155000000, 0.250000000000000, 0.692351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.153815155000000, 0.750000000000000, 0.692351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.653815155000000, 0.750000000000000, 0.692351615000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.304503130000000, 0.250000000000000, 0.456819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.804503130000000, 0.250000000000000, 0.456819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.304503130000000, 0.750000000000000, 0.456819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.804503130000000, 0.750000000000000, 0.456819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.304503130000000, 0.250000000000000, 0.956819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.804503130000000, 0.250000000000000, 0.956819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.304503130000000, 0.750000000000000, 0.956819685000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.804503130000000, 0.750000000000000, 0.956819685000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Pr) - [ 3.582371710000000, 0.000000000000000, -0.021892050000000 ] - [ 0.000000000000000, 3.991665590000000, 0.000000000000000 ] - [ 0.021608410000000, 0.000000000000000, 3.581992710000000 ]- # 2 (Pr) - [ 3.582459500000000, 0.000000000000000, -0.022052810000000 ] - [ 0.000000000000000, 3.991665590000000, 0.000000000000000 ] - [ 0.022017700000000, 0.000000000000000, 3.582768590000000 ]- # 3 (H) - [ 0.327980860000000, 0.000000000000000, 0.118923540000000 ] - [ 0.000000000000000, 0.507807660000000, 0.000000000000000 ] - [ 0.070185320000000, 0.000000000000000, 0.347503730000000 ]- # 4 (H) - [ 0.424589980000000, 0.000000000000000, -0.014294050000000 ] - [ 0.000000000000000, 0.507941700000000, 0.000000000000000 ] - [ -0.063060210000000, 0.000000000000000, 0.251115450000000 ]- # 5 (H) - [ 0.260889700000000, 0.000000000000000, -0.031371120000000 ] - [ 0.000000000000000, 0.507795060000000, 0.000000000000000 ] - [ -0.080108000000000, 0.000000000000000, 0.414745270000000 ]- # 6 (H) - [ 0.328012780000000, 0.000000000000000, 0.118898340000000 ] - [ 0.000000000000000, 0.507807660000000, 0.000000000000000 ] - [ 0.070163310000000, 0.000000000000000, 0.347650580000000 ]- # 7 (H) - [ 0.424596100000000, 0.000000000000000, -0.014281640000000 ] - [ 0.000000000000000, 0.507941700000000, 0.000000000000000 ] - [ -0.063027530000000, 0.000000000000000, 0.251120860000000 ]- # 8 (H) - [ 0.260927610000000, 0.000000000000000, -0.031368650000000 ] - [ 0.000000000000000, 0.507795060000000, 0.000000000000000 ] - [ -0.080110980000000, 0.000000000000000, 0.414749810000000 ]- # 9 (O) - [ -1.769570860000000, 0.000000000000000, -0.344866510000000 ] - [ 0.000000000000000, -1.838421690000000, 0.000000000000000 ] - [ -0.310643580000000, 0.000000000000000, -1.294109410000000 ]- # 10 (O) - [ -1.697175880000000, 0.000000000000000, 0.352434480000000 ] - [ 0.000000000000000, -1.838436970000000, 0.000000000000000 ] - 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