# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b0587fb-a0b3-46b5-be69-af0d6249a2f1/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 Pb3(ClO)2 / Pnma (62) / materials id 510030](https://mdr.nims.go.jp/datasets/d5fd2fcf-3548-4668-a5cb-0909628c75c0) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.770733379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.816095600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.533443000000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.082655550000000, 0.250000000000000, 0.080524630000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.917344450000000, 0.750000000000000, 0.919475370000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.417344450000000, 0.750000000000000, 0.580524630000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.582655550000000, 0.250000000000000, 0.419475370000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.281195140000000, 0.250000000000000, 0.363087550000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.718804860000000, 0.750000000000000, 0.636912450000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.218804860000000, 0.750000000000000, 0.863087550000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.781195140000000, 0.250000000000000, 0.136912450000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.559235500000000, 0.250000000000000, 0.798526620000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.440764500000000, 0.750000000000000, 0.201473380000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.940764500000000, 0.750000000000000, 0.298526620000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.059235500000000, 0.250000000000000, 0.701473380000000 ] mass: 207.200000 - symbol: O # 13 coordinates: [ 0.421189370000000, 0.994923990000000, 0.385530660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.578810630000000, 0.494923990000000, 0.614469340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.078810630000000, 0.005076010000000, 0.885530660000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.921189370000000, 0.505076010000000, 0.114469340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.578810630000000, 0.005076010000000, 0.614469340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.421189370000000, 0.505076010000000, 0.385530660000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.921189370000000, 0.994923990000000, 0.114469340000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.078810630000000, 0.494923990000000, 0.885530660000000 ] mass: 15.999400 - symbol: Cl # 21 coordinates: [ 0.367066530000000, 0.250000000000000, 0.082645300000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.632933470000000, 0.750000000000000, 0.917354700000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.132933470000000, 0.750000000000000, 0.582645300000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.867066530000000, 0.250000000000000, 0.417354700000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.807693290000000, 0.250000000000000, 0.810356510000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.192306710000000, 0.750000000000000, 0.189643490000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.692306710000000, 0.750000000000000, 0.310356510000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.307693290000000, 0.250000000000000, 0.689643490000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.084956473629683, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.171936651110068, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104893898248513 ] # c*unit_cell: lattice: - [ 11.770733379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.816095600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.533443000000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.082655550000000, 0.250000000000000, 0.080524630000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.917344450000000, 0.750000000000000, 0.919475370000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.417344450000000, 0.750000000000000, 0.580524630000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.582655550000000, 0.250000000000000, 0.419475370000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.281195140000000, 0.250000000000000, 0.363087550000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.718804860000000, 0.750000000000000, 0.636912450000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.218804860000000, 0.750000000000000, 0.863087550000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.781195140000000, 0.250000000000000, 0.136912450000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.559235500000000, 0.250000000000000, 0.798526620000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.440764500000000, 0.750000000000000, 0.201473380000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.940764500000000, 0.750000000000000, 0.298526620000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.059235500000000, 0.250000000000000, 0.701473380000000 ] mass: 207.200000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.421189370000000, 0.994923990000000, 0.385530660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.578810630000000, 0.494923990000000, 0.614469340000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.078810630000000, 0.005076010000000, 0.885530660000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.921189370000000, 0.505076010000000, 0.114469340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.578810630000000, 0.005076010000000, 0.614469340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.421189370000000, 0.505076010000000, 0.385530660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.921189370000000, 0.994923990000000, 0.114469340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.078810630000000, 0.494923990000000, 0.885530660000000 ] mass: 15.999400 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.367066530000000, 0.250000000000000, 0.082645300000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.632933470000000, 0.750000000000000, 0.917354700000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.132933470000000, 0.750000000000000, 0.582645300000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.867066530000000, 0.250000000000000, 0.417354700000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.807693290000000, 0.250000000000000, 0.810356510000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.192306710000000, 0.750000000000000, 0.189643490000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.692306710000000, 0.750000000000000, 0.310356510000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.307693290000000, 0.250000000000000, 0.689643490000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 11.770733379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.632191199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.066886000000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.082655550000000, 0.125000000000000, 0.040262315000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.082655550000000, 0.625000000000000, 0.040262315000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.082655550000000, 0.125000000000000, 0.540262315000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.082655550000000, 0.625000000000000, 0.540262315000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.917344450000000, 0.375000000000000, 0.459737685000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.917344450000000, 0.875000000000000, 0.459737685000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.917344450000000, 0.375000000000000, 0.959737685000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.917344450000000, 0.875000000000000, 0.959737685000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.417344450000000, 0.375000000000000, 0.290262315000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.417344450000000, 0.875000000000000, 0.290262315000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.417344450000000, 0.375000000000000, 0.790262315000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.417344450000000, 0.875000000000000, 0.790262315000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.582655550000000, 0.125000000000000, 0.209737685000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.582655550000000, 0.625000000000000, 0.209737685000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.582655550000000, 0.125000000000000, 0.709737685000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.582655550000000, 0.625000000000000, 0.709737685000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.281195140000000, 0.125000000000000, 0.181543775000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.281195140000000, 0.625000000000000, 0.181543775000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.281195140000000, 0.125000000000000, 0.681543775000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.281195140000000, 0.625000000000000, 0.681543775000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.718804860000000, 0.375000000000000, 0.318456225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.718804860000000, 0.875000000000000, 0.318456225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.718804860000000, 0.375000000000000, 0.818456225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.718804860000000, 0.875000000000000, 0.818456225000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.218804860000000, 0.375000000000000, 0.431543775000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.218804860000000, 0.875000000000000, 0.431543775000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.218804860000000, 0.375000000000000, 0.931543775000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.218804860000000, 0.875000000000000, 0.931543775000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.781195140000000, 0.125000000000000, 0.068456225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.781195140000000, 0.625000000000000, 0.068456225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.781195140000000, 0.125000000000000, 0.568456225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.781195140000000, 0.625000000000000, 0.568456225000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.559235500000000, 0.125000000000000, 0.399263310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.559235500000000, 0.625000000000000, 0.399263310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.559235500000000, 0.125000000000000, 0.899263310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.559235500000000, 0.625000000000000, 0.899263310000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.440764500000000, 0.375000000000000, 0.100736690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.440764500000000, 0.875000000000000, 0.100736690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.440764500000000, 0.375000000000000, 0.600736690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.440764500000000, 0.875000000000000, 0.600736690000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.940764500000000, 0.375000000000000, 0.149263310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.940764500000000, 0.875000000000000, 0.149263310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.940764500000000, 0.375000000000000, 0.649263310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.940764500000000, 0.875000000000000, 0.649263310000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.059235500000000, 0.125000000000000, 0.350736690000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.059235500000000, 0.625000000000000, 0.350736690000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.059235500000000, 0.125000000000000, 0.850736690000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.059235500000000, 0.625000000000000, 0.850736690000000 ] mass: 207.200000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.421189370000000, 0.497461995000000, 0.192765330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.421189370000000, 0.997461995000000, 0.192765330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.421189370000000, 0.497461995000000, 0.692765330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.421189370000000, 0.997461995000000, 0.692765330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.578810630000000, 0.247461995000000, 0.307234670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.578810630000000, 0.747461995000000, 0.307234670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.578810630000000, 0.247461995000000, 0.807234670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.578810630000000, 0.747461995000000, 0.807234670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.078810630000000, 0.002538005000000, 0.442765330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.078810630000000, 0.502538005000000, 0.442765330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.078810630000000, 0.002538005000000, 0.942765330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.078810630000000, 0.502538005000000, 0.942765330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.921189370000000, 0.252538005000000, 0.057234670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.921189370000000, 0.752538005000000, 0.057234670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.921189370000000, 0.252538005000000, 0.557234670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.921189370000000, 0.752538005000000, 0.557234670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.578810630000000, 0.002538005000000, 0.307234670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.578810630000000, 0.502538005000000, 0.307234670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.578810630000000, 0.002538005000000, 0.807234670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.578810630000000, 0.502538005000000, 0.807234670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.421189370000000, 0.252538005000000, 0.192765330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.421189370000000, 0.752538005000000, 0.192765330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.421189370000000, 0.252538005000000, 0.692765330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.421189370000000, 0.752538005000000, 0.692765330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.921189370000000, 0.497461995000000, 0.057234670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.921189370000000, 0.997461995000000, 0.057234670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.921189370000000, 0.497461995000000, 0.557234670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.921189370000000, 0.997461995000000, 0.557234670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.078810630000000, 0.247461995000000, 0.442765330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.078810630000000, 0.747461995000000, 0.442765330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.078810630000000, 0.247461995000000, 0.942765330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.078810630000000, 0.747461995000000, 0.942765330000000 ] mass: 15.999400 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.367066530000000, 0.125000000000000, 0.041322650000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.367066530000000, 0.625000000000000, 0.041322650000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.367066530000000, 0.125000000000000, 0.541322650000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.367066530000000, 0.625000000000000, 0.541322650000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.632933470000000, 0.375000000000000, 0.458677350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.632933470000000, 0.875000000000000, 0.458677350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.632933470000000, 0.375000000000000, 0.958677350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.632933470000000, 0.875000000000000, 0.958677350000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.132933470000000, 0.375000000000000, 0.291322650000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.132933470000000, 0.875000000000000, 0.291322650000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.132933470000000, 0.375000000000000, 0.791322650000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.132933470000000, 0.875000000000000, 0.791322650000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.867066530000000, 0.125000000000000, 0.208677350000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.867066530000000, 0.625000000000000, 0.208677350000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.867066530000000, 0.125000000000000, 0.708677350000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.867066530000000, 0.625000000000000, 0.708677350000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.807693290000000, 0.125000000000000, 0.405178255000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.807693290000000, 0.625000000000000, 0.405178255000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.807693290000000, 0.125000000000000, 0.905178255000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.807693290000000, 0.625000000000000, 0.905178255000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.192306710000000, 0.375000000000000, 0.094821745000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.192306710000000, 0.875000000000000, 0.094821745000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.192306710000000, 0.375000000000000, 0.594821745000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.192306710000000, 0.875000000000000, 0.594821745000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.692306710000000, 0.375000000000000, 0.155178255000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.692306710000000, 0.875000000000000, 0.155178255000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.692306710000000, 0.375000000000000, 0.655178255000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.692306710000000, 0.875000000000000, 0.655178255000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.307693290000000, 0.125000000000000, 0.344821745000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.307693290000000, 0.625000000000000, 0.344821745000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.307693290000000, 0.125000000000000, 0.844821745000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.307693290000000, 0.625000000000000, 0.844821745000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Pb) - [ 2.938586310000000, 0.000000000000000, -0.248122240000000 ] - [ 0.000000000000000, 3.568840960000000, 0.000000000000000 ] - [ -0.168893490000000, 0.000000000000000, 2.498036280000000 ]- # 2 (Pb) - [ 2.938586310000000, 0.000000000000000, -0.248122240000000 ] - [ 0.000000000000000, 3.568840960000000, 0.000000000000000 ] - [ -0.168893490000000, 0.000000000000000, 2.498036280000000 ]- # 3 (Pb) - [ 2.938586310000000, 0.000000000000000, 0.248122240000000 ] - [ 0.000000000000000, 3.568840960000000, 0.000000000000000 ] - [ 0.168893490000000, 0.000000000000000, 2.498036280000000 ]- # 4 (Pb) - [ 2.938586310000000, 0.000000000000000, 0.248122240000000 ] - [ 0.000000000000000, 3.568840960000000, 0.000000000000000 ] - [ 0.168893490000000, 0.000000000000000, 2.498036280000000 ]- # 5 (Pb) - [ 2.596043590000000, 0.000000000000000, 0.178448820000000 ] - 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