# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/953e883f-0061-4bba-a709-f69f4a8d78f5/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 PrTa3O9 / P2_1/m (11) / materials id 558248](https://mdr.nims.go.jp/datasets/9956af32-d03f-49ef-b7d5-862396246fda) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.410341370000000, 0.000000000000000, -0.000771720000000 ] # a - [ 0.000000000000000, 7.557886650000000, 0.000000000000000 ] # b - [ -0.353145450000000, 0.000000000000000, 8.205414240000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.533965030000000, 0.750000000000000, 0.933315280000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.466034970000000, 0.250000000000000, 0.066684720000000 ] mass: 140.907650 - symbol: Ta # 3 coordinates: [ 0.972705960000000, 0.507015620000000, 0.198176460000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.972705960000000, 0.992984380000000, 0.198176460000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.027294040000000, 0.007015620000000, 0.801823540000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.027294040000000, 0.492984380000000, 0.801823540000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.817755860000000, 0.048436560000000, 0.621842370000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.182244140000000, 0.951563440000000, 0.378157630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.346175480000000, 0.943997410000000, 0.713128980000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.147964140000000, 0.250000000000000, 0.839406520000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.233964350000000, 0.962313970000000, 0.032762680000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.346175480000000, 0.556002590000000, 0.713128980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.817755860000000, 0.451563440000000, 0.621842370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.766035650000000, 0.462313970000000, 0.967237320000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.414631080000000, 0.250000000000000, 0.516191020000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.653824520000000, 0.056002590000000, 0.286871020000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.056864640000000, 0.250000000000000, 0.187603550000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.653824520000000, 0.443997410000000, 0.286871020000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.943135360000000, 0.750000000000000, 0.812396450000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.182244140000000, 0.548436560000000, 0.378157630000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.766035650000000, 0.037686030000000, 0.967237320000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.233964350000000, 0.537686030000000, 0.032762680000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.852035860000000, 0.750000000000000, 0.160593480000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.585368920000000, 0.750000000000000, 0.483808980000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184832355394282, 0.000000000000000, 0.007954833651430 ] # a* - [ 0.000000000000000, 0.132312119288002, 0.000000000000000 ] # b* - [ 0.000017383500837, 0.000000000000000, 0.121871499677538 ] # c*unit_cell: lattice: - [ 5.410341370000000, 0.000000000000000, -0.000771720000000 ] # a - [ 0.000000000000000, 7.557886650000000, 0.000000000000000 ] # b - [ -0.353145450000000, 0.000000000000000, 8.205414240000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.533965030000000, 0.750000000000000, 0.933315280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.466034970000000, 0.250000000000000, 0.066684720000000 ] mass: 140.907650 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.972705960000000, 0.507015620000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.972705960000000, 0.992984380000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.027294040000000, 0.007015620000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.027294040000000, 0.492984380000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.817755860000000, 0.048436560000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.182244140000000, 0.951563440000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.346175480000000, 0.943997410000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.147964140000000, 0.250000000000000, 0.839406520000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.233964350000000, 0.962313970000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.346175480000000, 0.556002590000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.817755860000000, 0.451563440000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.766035650000000, 0.462313970000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.414631080000000, 0.250000000000000, 0.516191020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.653824520000000, 0.056002590000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.056864640000000, 0.250000000000000, 0.187603550000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.653824520000000, 0.443997410000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.943135360000000, 0.750000000000000, 0.812396450000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.182244140000000, 0.548436560000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.766035650000000, 0.037686030000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.233964350000000, 0.537686030000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.852035860000000, 0.750000000000000, 0.160593480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.585368920000000, 0.750000000000000, 0.483808980000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.820682740000001, 0.000000000000000, -0.001543440000000 ] # a - [ 0.000000000000000, 15.115773300000001, 0.000000000000000 ] # b - [ -0.353145450000000, 0.000000000000000, 8.205414240000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.266982515000000, 0.375000000000000, 0.933315280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.766982515000000, 0.375000000000000, 0.933315280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.266982515000000, 0.875000000000000, 0.933315280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.766982515000000, 0.875000000000000, 0.933315280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.233017485000000, 0.125000000000000, 0.066684720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.733017485000000, 0.125000000000000, 0.066684720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.233017485000000, 0.625000000000000, 0.066684720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.733017485000000, 0.625000000000000, 0.066684720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Ta # 9 coordinates: [ 0.486352980000000, 0.253507810000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.986352980000000, 0.253507810000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.486352980000000, 0.753507810000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.986352980000000, 0.753507810000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 13 coordinates: [ 0.486352980000000, 0.496492190000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.986352980000000, 0.496492190000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.486352980000000, 0.996492190000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.986352980000000, 0.996492190000000, 0.198176460000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.013647020000000, 0.003507810000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.513647020000000, 0.003507810000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.013647020000000, 0.503507810000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.513647020000000, 0.503507810000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.013647020000000, 0.246492190000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.513647020000000, 0.246492190000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.013647020000000, 0.746492190000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.513647020000000, 0.746492190000000, 0.801823540000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.408877930000000, 0.024218280000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.908877930000000, 0.024218280000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.408877930000000, 0.524218280000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.908877930000000, 0.524218280000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.091122070000000, 0.475781720000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.591122070000000, 0.475781720000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.091122070000000, 0.975781720000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.591122070000000, 0.975781720000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.173087740000000, 0.471998705000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.673087740000000, 0.471998705000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.173087740000000, 0.971998705000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.673087740000000, 0.971998705000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.073982070000000, 0.125000000000000, 0.839406520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.573982070000000, 0.125000000000000, 0.839406520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.073982070000000, 0.625000000000000, 0.839406520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.573982070000000, 0.625000000000000, 0.839406520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.116982175000000, 0.481156985000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.616982175000000, 0.481156985000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.116982175000000, 0.981156985000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.616982175000000, 0.981156985000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.173087740000000, 0.278001295000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.673087740000000, 0.278001295000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.173087740000000, 0.778001295000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.673087740000000, 0.778001295000000, 0.713128980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.408877930000000, 0.225781720000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.908877930000000, 0.225781720000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.408877930000000, 0.725781720000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.908877930000000, 0.725781720000000, 0.621842370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.383017825000000, 0.231156985000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.883017825000000, 0.231156985000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.383017825000000, 0.731156985000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.883017825000000, 0.731156985000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.207315540000000, 0.125000000000000, 0.516191020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.707315540000000, 0.125000000000000, 0.516191020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.207315540000000, 0.625000000000000, 0.516191020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.707315540000000, 0.625000000000000, 0.516191020000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.326912260000000, 0.028001295000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.826912260000000, 0.028001295000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.326912260000000, 0.528001295000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.826912260000000, 0.528001295000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.028432320000000, 0.125000000000000, 0.187603550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.528432320000000, 0.125000000000000, 0.187603550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.028432320000000, 0.625000000000000, 0.187603550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.528432320000000, 0.625000000000000, 0.187603550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.326912260000000, 0.221998705000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.826912260000000, 0.221998705000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.326912260000000, 0.721998705000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.826912260000000, 0.721998705000000, 0.286871020000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.471567680000000, 0.375000000000000, 0.812396450000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.971567680000000, 0.375000000000000, 0.812396450000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.471567680000000, 0.875000000000000, 0.812396450000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.971567680000000, 0.875000000000000, 0.812396450000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.091122070000000, 0.274218280000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.591122070000000, 0.274218280000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.091122070000000, 0.774218280000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.591122070000000, 0.774218280000000, 0.378157630000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.383017825000000, 0.018843015000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.883017825000000, 0.018843015000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.383017825000000, 0.518843015000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.883017825000000, 0.518843015000000, 0.967237320000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.116982175000000, 0.268843015000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.616982175000000, 0.268843015000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.116982175000000, 0.768843015000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.616982175000000, 0.768843015000000, 0.032762680000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.426017930000000, 0.375000000000000, 0.160593480000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.926017930000000, 0.375000000000000, 0.160593480000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.426017930000000, 0.875000000000000, 0.160593480000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.926017930000000, 0.875000000000000, 0.160593480000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.292684460000000, 0.375000000000000, 0.483808980000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.792684460000000, 0.375000000000000, 0.483808980000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.292684460000000, 0.875000000000000, 0.483808980000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.792684460000000, 0.875000000000000, 0.483808980000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Pr) - [ 5.118841910000000, 0.000000000000000, 0.558761020000000 ] - [ 0.000000000000000, 4.094929800000000, 0.000000000000000 ] - [ 0.307027890000000, 0.000000000000000, 3.549860720000000 ]- # 2 (Pr) - [ 5.118841910000000, 0.000000000000000, 0.558761020000000 ] - [ 0.000000000000000, 4.094929800000000, 0.000000000000000 ] - [ 0.307027890000000, 0.000000000000000, 3.549860720000001 ]- # 3 (Ta) - [ 6.484494580000001, 0.220803280000000, 0.439532050000000 ] - [ -1.097441930000000, 7.463883190000000, -0.397839290000000 ] - [ -0.496236950000000, -0.132913720000000, 6.491464350000001 ]- # 4 (Ta) - [ 6.484494580000002, -0.220803280000000, 0.439532050000000 ] - [ 1.097441930000000, 7.463883190000000, 0.397839290000000 ] - [ -0.496236950000000, 0.132913720000000, 6.491464350000002 ]- # 5 (Ta) - [ 6.484494580000002, -0.220803280000000, 0.439532050000000 ] - [ 1.097441930000000, 7.463883190000000, 0.397839290000000 ] - [ -0.496236950000000, 0.132913720000000, 6.491464350000002 ]- # 6 (Ta) - [ 7.668059440000001, 1.439177810000000, -0.932140980000000 ] - [ -1.512670160000001, 9.519869280000000, 0.058484240000000 ] - [ 1.588476850000000, -0.088538140000000, 8.041418230000001 ]- # 7 (Ta) - [ 6.484494580000002, 0.220803280000000, 0.439532050000000 ] - [ -1.097441930000000, 7.463883190000000, -0.397839290000000 ] - [ -0.496236950000000, -0.132913720000000, 6.491464350000002 ]- # 8 (Ta) - [ 7.668059440000002, -1.439177809999999, -0.932140980000000 ] - [ 1.512670160000001, 9.519869280000000, -0.058484240000000 ] - [ 1.588476850000000, 0.088538140000000, 8.041418230000003 ]- # 9 (O) - [ -3.642228910000000, -0.106171810000000, -2.348546700000000 ] - [ 0.025912440000000, -1.240199860000000, 0.121556710000000 ] - [ -2.620813880000000, 0.061724430000000, -3.492988340000001 ]- # 10 (O) - [ -3.642228910000001, -0.106171810000000, -2.348546700000000 ] - [ 0.025912440000000, -1.240199860000000, 0.121556710000000 ] - [ -2.620813880000000, 0.061724430000000, -3.492988340000001 ]- # 11 (O) - [ -3.784811550000001, 0.293299770000000, 1.757364480000000 ] - [ 0.454273100000000, -1.754795610000000, 0.362365340000000 ] - [ 1.569814070000000, 0.370813380000000, -3.401897230000000 ]- # 12 (O) - 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