# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/725ddbee-755b-40cf-b8d3-95a106b06237/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 As2Pb3O8 / P2_1/c (14) / materials id 505368](https://mdr.nims.go.jp/datasets/f89cfe72-4ce4-4e97-95a6-fcc21e37f1b4) ## 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: - [ 7.445249310000000, 0.000000000000000, -0.012784420000000 ] # a - [ 0.000000000000000, 6.226798990000000, 0.000000000000000 ] # b - [ -3.862671840000000, 0.000000000000000, 8.517385980000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.381578860000000, 0.089807750000000, 0.789471990000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.618421140000000, 0.589807750000000, 0.710528010000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.618421140000000, 0.910192250000000, 0.210528010000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.381578860000000, 0.410192250000000, 0.289471990000000 ] mass: 207.200000 - symbol: As # 7 coordinates: [ 0.203798500000000, 0.981338150000000, 0.402135290000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.796201500000000, 0.481338150000000, 0.097864710000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.796201500000000, 0.018661850000000, 0.597864710000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.203798500000000, 0.518661850000000, 0.902135290000000 ] mass: 74.921600 - symbol: O # 11 coordinates: [ 0.280716280000000, 0.761751420000000, 0.518326390000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.719283720000000, 0.261751420000000, 0.981673610000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.719283720000000, 0.238248580000000, 0.481673610000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.280716280000000, 0.738248580000000, 0.018326390000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.256956490000000, 0.296796330000000, 0.022658990000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.743043510000000, 0.796796330000000, 0.477341010000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.743043510000000, 0.703203670000000, 0.977341010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.256956490000000, 0.203203670000000, 0.522658990000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.676520480000000, 0.971843570000000, 0.717641480000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.323479520000000, 0.471843570000000, 0.782358520000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.323479520000000, 0.028156430000000, 0.282358520000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.676520480000000, 0.528156430000000, 0.217641480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.963521880000000, 0.963559190000000, 0.276934100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.036478120000000, 0.463559190000000, 0.223065900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.036478120000000, 0.036440810000000, 0.723065900000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.963521880000000, 0.536440810000000, 0.776934100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134418511549219, 0.000000000000000, 0.060959383613126 ] # a* - [ 0.000000000000000, 0.160596158894154, 0.000000000000000 ] # b* - [ 0.000201759402645, 0.000000000000000, 0.117498412390024 ] # c*unit_cell: lattice: - [ 7.445249310000000, 0.000000000000000, -0.012784420000000 ] # a - [ 0.000000000000000, 6.226798990000000, 0.000000000000000 ] # b - [ -3.862671840000000, 0.000000000000000, 8.517385980000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.381578860000000, 0.089807750000000, 0.789471990000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.618421140000000, 0.589807750000000, 0.710528010000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.618421140000000, 0.910192250000000, 0.210528010000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.381578860000000, 0.410192250000000, 0.289471990000000 ] mass: 207.200000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.203798500000000, 0.981338150000000, 0.402135290000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.796201500000000, 0.481338150000000, 0.097864710000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.796201500000000, 0.018661850000000, 0.597864710000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.203798500000000, 0.518661850000000, 0.902135290000000 ] mass: 74.921600 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.280716280000000, 0.761751420000000, 0.518326390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.719283720000000, 0.261751420000000, 0.981673610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.719283720000000, 0.238248580000000, 0.481673610000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.280716280000000, 0.738248580000000, 0.018326390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.256956490000000, 0.296796330000000, 0.022658990000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.743043510000000, 0.796796330000000, 0.477341010000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.743043510000000, 0.703203670000000, 0.977341010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.256956490000000, 0.203203670000000, 0.522658990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.676520480000000, 0.971843570000000, 0.717641480000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.323479520000000, 0.471843570000000, 0.782358520000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.323479520000000, 0.028156430000000, 0.282358520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.676520480000000, 0.528156430000000, 0.217641480000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.963521880000000, 0.963559190000000, 0.276934100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.036478120000000, 0.463559190000000, 0.223065900000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.036478120000000, 0.036440810000000, 0.723065900000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.963521880000000, 0.536440810000000, 0.776934100000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 14.890498620000001, 0.000000000000000, -0.025568840000000 ] # a - [ 0.000000000000000, 12.453597980000000, 0.000000000000000 ] # b - [ -3.862671840000000, 0.000000000000000, 8.517385980000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.190789430000000, 0.044903875000000, 0.789471990000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.690789430000000, 0.044903875000000, 0.789471990000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.190789430000000, 0.544903875000000, 0.789471990000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.690789430000000, 0.544903875000000, 0.789471990000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.309210570000000, 0.294903875000000, 0.710528010000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.809210570000000, 0.294903875000000, 0.710528010000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.309210570000000, 0.794903875000000, 0.710528010000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.809210570000000, 0.794903875000000, 0.710528010000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.309210570000000, 0.455096125000000, 0.210528010000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.809210570000000, 0.455096125000000, 0.210528010000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.309210570000000, 0.955096125000000, 0.210528010000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.809210570000000, 0.955096125000000, 0.210528010000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.190789430000000, 0.205096125000000, 0.289471990000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.690789430000000, 0.205096125000000, 0.289471990000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.190789430000000, 0.705096125000000, 0.289471990000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.690789430000000, 0.705096125000000, 0.289471990000000 ] mass: 207.200000 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.101899250000000, 0.490669075000000, 0.402135290000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.601899250000000, 0.490669075000000, 0.402135290000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.101899250000000, 0.990669075000000, 0.402135290000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.601899250000000, 0.990669075000000, 0.402135290000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.398100750000000, 0.240669075000000, 0.097864710000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.898100750000000, 0.240669075000000, 0.097864710000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.398100750000000, 0.740669075000000, 0.097864710000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.898100750000000, 0.740669075000000, 0.097864710000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.398100750000000, 0.009330925000000, 0.597864710000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.898100750000000, 0.009330925000000, 0.597864710000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.398100750000000, 0.509330925000000, 0.597864710000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.898100750000000, 0.509330925000000, 0.597864710000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.101899250000000, 0.259330925000000, 0.902135290000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.601899250000000, 0.259330925000000, 0.902135290000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.101899250000000, 0.759330925000000, 0.902135290000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.601899250000000, 0.759330925000000, 0.902135290000000 ] mass: 74.921600 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.140358140000000, 0.380875710000000, 0.518326390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.640358140000000, 0.380875710000000, 0.518326390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.140358140000000, 0.880875710000000, 0.518326390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.640358140000000, 0.880875710000000, 0.518326390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.359641860000000, 0.130875710000000, 0.981673610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.859641860000000, 0.130875710000000, 0.981673610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.359641860000000, 0.630875710000000, 0.981673610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.859641860000000, 0.630875710000000, 0.981673610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.359641860000000, 0.119124290000000, 0.481673610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.859641860000000, 0.119124290000000, 0.481673610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.359641860000000, 0.619124290000000, 0.481673610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.859641860000000, 0.619124290000000, 0.481673610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.140358140000000, 0.369124290000000, 0.018326390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.640358140000000, 0.369124290000000, 0.018326390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.140358140000000, 0.869124290000000, 0.018326390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.640358140000000, 0.869124290000000, 0.018326390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.128478245000000, 0.148398165000000, 0.022658990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.628478245000000, 0.148398165000000, 0.022658990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.128478245000000, 0.648398165000000, 0.022658990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.628478245000000, 0.648398165000000, 0.022658990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.371521755000000, 0.398398165000000, 0.477341010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.871521755000000, 0.398398165000000, 0.477341010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.371521755000000, 0.898398165000000, 0.477341010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.871521755000000, 0.898398165000000, 0.477341010000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.371521755000000, 0.351601835000000, 0.977341010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.871521755000000, 0.351601835000000, 0.977341010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.371521755000000, 0.851601835000000, 0.977341010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.871521755000000, 0.851601835000000, 0.977341010000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.128478245000000, 0.101601835000000, 0.522658990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.628478245000000, 0.101601835000000, 0.522658990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.128478245000000, 0.601601835000000, 0.522658990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.628478245000000, 0.601601835000000, 0.522658990000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.338260240000000, 0.485921785000000, 0.717641480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.838260240000000, 0.485921785000000, 0.717641480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.338260240000000, 0.985921785000000, 0.717641480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.838260240000000, 0.985921785000000, 0.717641480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.161739760000000, 0.235921785000000, 0.782358520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.661739760000000, 0.235921785000000, 0.782358520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.161739760000000, 0.735921785000000, 0.782358520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.661739760000000, 0.735921785000000, 0.782358520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.161739760000000, 0.014078215000000, 0.282358520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.661739760000000, 0.014078215000000, 0.282358520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.161739760000000, 0.514078215000000, 0.282358520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.661739760000000, 0.514078215000000, 0.282358520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.338260240000000, 0.264078215000000, 0.217641480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.838260240000000, 0.264078215000000, 0.217641480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.338260240000000, 0.764078215000000, 0.217641480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.838260240000000, 0.764078215000000, 0.217641480000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.481760940000000, 0.481779595000000, 0.276934100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.981760940000000, 0.481779595000000, 0.276934100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.481760940000000, 0.981779595000000, 0.276934100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.981760940000000, 0.981779595000000, 0.276934100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.018239060000000, 0.231779595000000, 0.223065900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.518239060000000, 0.231779595000000, 0.223065900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.018239060000000, 0.731779595000000, 0.223065900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.518239060000000, 0.731779595000000, 0.223065900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.018239060000000, 0.018220405000000, 0.723065900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.518239060000000, 0.018220405000000, 0.723065900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.018239060000000, 0.518220405000000, 0.723065900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.518239060000000, 0.518220405000000, 0.723065900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.481760940000000, 0.268220405000000, 0.776934100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.981760940000000, 0.268220405000000, 0.776934100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.481760940000000, 0.768220405000000, 0.776934100000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.981760940000000, 0.768220405000000, 0.776934100000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Pb) - [ 3.535609830000000, -0.012442220000000, -0.035763150000000 ] - [ 0.034292670000000, 3.284139320000000, 0.095291580000000 ] - [ -0.182524160000000, 0.111774170000000, 3.529055600000000 ]- # 2 (Pb) - [ 3.535609830000001, 0.012442220000000, -0.035763150000000 ] - [ -0.034292670000000, 3.284139320000000, -0.095291580000000 ] - [ -0.182524160000000, -0.111774170000000, 3.529055600000000 ]- # 3 (Pb) - [ 3.926206130000001, -0.183197180000000, 0.317292340000000 ] - [ -0.011543730000000, 2.953612340000000, 0.270534280000000 ] - [ 0.341192070000000, 0.249386230000000, 3.423953060000000 ]- # 4 (Pb) - [ 3.926206130000001, 0.183197180000000, 0.317292340000000 ] - [ 0.011543730000000, 2.953612340000000, -0.270534280000000 ] - [ 0.341192070000000, -0.249386230000000, 3.423953060000000 ]- # 5 (Pb) - [ 3.926206130000001, -0.183197180000000, 0.317292340000000 ] - [ -0.011543730000000, 2.953612340000000, 0.270534280000000 ] - [ 0.341192070000000, 0.249386230000000, 3.423953060000000 ]- # 6 (Pb) - [ 3.926206130000001, 0.183197180000000, 0.317292340000000 ] - [ 0.011543730000000, 2.953612340000000, -0.270534280000000 ] - [ 0.341192070000000, -0.249386230000000, 3.423953060000000 ]- # 7 (As) - [ 3.115832230000001, 0.141825380000000, -0.137537720000000 ] - [ 0.528979600000000, 3.730189470000000, -0.142510610000000 ] - [ -0.059304810000000, 0.077710880000000, 4.185444920000000 ]- # 8 (As) - [ 3.115832230000001, -0.141825380000000, -0.137537720000000 ] - [ -0.528979600000000, 3.730189470000000, 0.142510610000000 ] - [ -0.059304810000000, -0.077710880000000, 4.185444920000000 ]- # 9 (As) - [ 3.115832230000001, 0.141825380000000, -0.137537720000000 ] - [ 0.528979600000000, 3.730189470000000, -0.142510610000000 ] - [ -0.059304810000000, 0.077710880000000, 4.185444920000000 ]- # 10 (As) - [ 3.115832230000001, -0.141825380000000, -0.137537720000000 ] - [ -0.528979600000000, 3.730189470000000, 0.142510610000000 ] - [ -0.059304810000000, -0.077710880000000, 4.185444920000000 ]- # 11 (O) - [ -1.781318860000000, 0.020023650000000, -0.360452790000000 ] - [ -0.229217030000000, -2.635639200000000, 0.399266700000000 ] - [ -0.285902850000000, 0.571178410000000, -1.997451500000000 ]- # 12 (O) - [ -1.781318860000001, -0.020023650000000, -0.360452790000000 ] - [ 0.229217030000000, -2.635639200000000, -0.399266700000000 ] - [ -0.285902850000000, -0.571178410000000, -1.997451500000000 ]- # 13 (O) - [ -1.781318860000001, 0.020023650000000, -0.360452790000000 ] - [ -0.229217030000000, -2.635639200000000, 0.399266700000000 ] - [ -0.285902850000000, 0.571178410000000, -1.997451500000000 ]- # 14 (O) - [ -1.781318860000001, -0.020023650000000, -0.360452790000000 ] - [ 0.229217030000000, -2.635639200000000, -0.399266700000000 ] - [ -0.285902850000000, -0.571178410000000, -1.997451500000000 ]- # 15 (O) - [ -1.486931410000000, -0.308708900000000, 0.302900880000000 ] - [ -0.356311610000000, -2.392109070000000, 0.273704310000000 ] - [ 0.246702950000000, 0.223534310000000, -2.878453350000000 ]- # 16 (O) - [ -1.486931410000000, 0.308708900000000, 0.302900880000000 ] - [ 0.356311610000000, -2.392109070000000, -0.273704310000000 ] - [ 0.246702950000000, -0.223534310000000, -2.878453350000000 ]- # 17 (O) - [ -1.486931410000000, -0.308708900000000, 0.302900880000000 ] - [ -0.356311610000000, -2.392109070000000, 0.273704310000000 ] - [ 0.246702950000000, 0.223534310000000, -2.878453350000000 ]- # 18 (O) - [ -1.486931410000000, 0.308708900000000, 0.302900880000000 ] - [ 0.356311610000000, -2.392109070000000, -0.273704310000000 ] - [ 0.246702950000000, -0.223534310000000, -2.878453350000000 ]- # 19 (O) - [ -2.689601840000000, -0.420273180000000, 0.586470960000000 ] - [ -0.361034620000000, -2.088084440000000, 0.071649110000000 ] - [ 0.392324380000000, 0.080857870000000, -2.094286430000000 ]- # 20 (O) - [ -2.689601840000000, 0.420273180000000, 0.586470960000000 ] - [ 0.361034620000000, -2.088084440000000, -0.071649110000000 ] - [ 0.392324380000000, -0.080857870000000, -2.094286430000000 ]- # 21 (O) - [ -2.689601840000000, -0.420273180000000, 0.586470960000000 ] - [ -0.361034620000000, -2.088084440000000, 0.071649110000000 ] - [ 0.392324380000000, 0.080857870000000, -2.094286430000000 ]- # 22 (O) - [ -2.689601840000000, 0.420273180000000, 0.586470960000000 ] - [ 0.361034620000000, -2.088084440000000, -0.071649110000000 ] - [ 0.392324380000000, -0.080857870000000, -2.094286430000000 ]- # 23 (O) - [ -2.851991170000000, -0.225900710000000, -0.690792110000000 ] - [ -0.409528440000000, -1.210038760000000, -0.025759100000000 ] - [ -0.543749650000000, 0.006619640000000, -2.403734490000000 ]- # 24 (O) - [ -2.851991170000000, 0.225900710000000, -0.690792110000000 ] - [ 0.409528440000000, -1.210038760000000, 0.025759100000000 ] - [ -0.543749650000000, -0.006619640000000, -2.403734490000000 ]- # 25 (O) - [ -2.851991170000000, -0.225900710000000, -0.690792110000000 ] - [ -0.409528440000000, -1.210038760000000, -0.025759100000000 ] - [ -0.543749650000000, 0.006619640000000, -2.403734490000000 ]- # 26 (O) - [ -2.851991170000000, 0.225900710000000, -0.690792110000000 ] - [ 0.409528440000000, -1.210038760000000, 0.025759100000000 ] - [ -0.543749650000000, -0.006619640000000, -2.403734490000000 ]dielectric_constant: - 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