# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9b013d9-338c-459c-b667-6d7e3203d6b4/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 ErCuS2 / P2_12_12_1 (19) / materials id 559826](https://mdr.nims.go.jp/datasets/12a1fabc-b020-44b2-b4c3-4820ecf258c7) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.864841670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.136082290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.111149800000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.250368620000000, 0.254652380000000, 0.132357470000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.749631380000000, 0.754652380000000, 0.367642530000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.249631380000000, 0.745347620000000, 0.632357470000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.750368620000000, 0.245347620000000, 0.867642530000000 ] mass: 167.259000 - symbol: Cu # 5 coordinates: [ 0.250430700000000, 0.878832100000000, 0.957743470000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.750430700000000, 0.621167900000000, 0.042256530000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.749569300000000, 0.378832100000000, 0.542256530000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.249569300000000, 0.121167900000000, 0.457743470000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.749653710000000, 0.505608160000000, 0.705033870000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.750346290000000, 0.494391840000000, 0.205033870000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.249653710000000, 0.994391840000000, 0.294966130000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.250382410000000, 0.497792980000000, 0.957600450000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.749617590000000, 0.997792980000000, 0.542399550000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.750382410000000, 0.002207020000000, 0.042399550000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.249617590000000, 0.502207020000000, 0.457600450000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.250346290000000, 0.005608160000000, 0.794966130000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.258742811578100, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162970435000473, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076270961376705 ] # c*unit_cell: lattice: - [ 3.864841670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.136082290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.111149800000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.250368620000000, 0.254652380000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.749631380000000, 0.754652380000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.249631380000000, 0.745347620000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.750368620000000, 0.245347620000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.250430700000000, 0.878832100000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.750430700000000, 0.621167900000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.749569300000000, 0.378832100000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.249569300000000, 0.121167900000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.749653710000000, 0.505608160000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.750346290000000, 0.494391840000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.249653710000000, 0.994391840000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.250382410000000, 0.497792980000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.749617590000000, 0.997792980000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.750382410000000, 0.002207020000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.249617590000000, 0.502207020000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.250346290000000, 0.005608160000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.459366680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.272164580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.111149800000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.062592155000000, 0.127326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.312592155000000, 0.127326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.562592155000000, 0.127326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.812592155000000, 0.127326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 5 coordinates: [ 0.062592155000000, 0.627326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 6 coordinates: [ 0.312592155000000, 0.627326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 7 coordinates: [ 0.562592155000000, 0.627326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 8 coordinates: [ 0.812592155000000, 0.627326190000000, 0.132357470000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 9 coordinates: [ 0.187407845000000, 0.377326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.437407845000000, 0.377326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.687407845000000, 0.377326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 12 coordinates: [ 0.937407845000000, 0.377326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 13 coordinates: [ 0.187407845000000, 0.877326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 14 coordinates: [ 0.437407845000000, 0.877326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 15 coordinates: [ 0.687407845000000, 0.877326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 16 coordinates: [ 0.937407845000000, 0.877326190000000, 0.367642530000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 17 coordinates: [ 0.062407845000000, 0.372673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.312407845000000, 0.372673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 19 coordinates: [ 0.562407845000000, 0.372673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 20 coordinates: [ 0.812407845000000, 0.372673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 21 coordinates: [ 0.062407845000000, 0.872673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 22 coordinates: [ 0.312407845000000, 0.872673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 23 coordinates: [ 0.562407845000000, 0.872673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 24 coordinates: [ 0.812407845000000, 0.872673810000000, 0.632357470000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 25 coordinates: [ 0.187592155000000, 0.122673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.437592155000000, 0.122673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 27 coordinates: [ 0.687592155000000, 0.122673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 28 coordinates: [ 0.937592155000000, 0.122673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 29 coordinates: [ 0.187592155000000, 0.622673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 30 coordinates: [ 0.437592155000000, 0.622673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 31 coordinates: [ 0.687592155000000, 0.622673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 32 coordinates: [ 0.937592155000000, 0.622673810000000, 0.867642530000000 ] mass: 167.259000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.062607675000000, 0.439416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.312607675000000, 0.439416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.562607675000000, 0.439416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.812607675000000, 0.439416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.062607675000000, 0.939416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.312607675000000, 0.939416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.562607675000000, 0.939416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.812607675000000, 0.939416050000000, 0.957743470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.187607675000000, 0.310583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.437607675000000, 0.310583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.687607675000000, 0.310583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.937607675000000, 0.310583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.187607675000000, 0.810583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.437607675000000, 0.810583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.687607675000000, 0.810583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.937607675000000, 0.810583950000000, 0.042256530000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.187392325000000, 0.189416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.437392325000000, 0.189416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.687392325000000, 0.189416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.937392325000000, 0.189416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.187392325000000, 0.689416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.437392325000000, 0.689416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.687392325000000, 0.689416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.937392325000000, 0.689416050000000, 0.542256530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.062392325000000, 0.060583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.312392325000000, 0.060583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.562392325000000, 0.060583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.812392325000000, 0.060583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.062392325000000, 0.560583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.312392325000000, 0.560583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.562392325000000, 0.560583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.812392325000000, 0.560583950000000, 0.457743470000000 ] mass: 63.546000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.187413427500000, 0.252804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.437413427500000, 0.252804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.687413427500000, 0.252804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.937413427500000, 0.252804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.187413427500000, 0.752804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.437413427500000, 0.752804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.687413427500000, 0.752804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.937413427500000, 0.752804080000000, 0.705033870000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.187586572500000, 0.247195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.437586572500000, 0.247195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.687586572500000, 0.247195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.937586572500000, 0.247195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.187586572500000, 0.747195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.437586572500000, 0.747195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.687586572500000, 0.747195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.937586572500000, 0.747195920000000, 0.205033870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.062413427500000, 0.497195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.312413427500000, 0.497195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.562413427500000, 0.497195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.812413427500000, 0.497195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.062413427500000, 0.997195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.312413427500000, 0.997195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.562413427500000, 0.997195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.812413427500000, 0.997195920000000, 0.294966130000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.062595602500000, 0.248896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.312595602500000, 0.248896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.562595602500000, 0.248896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.812595602500000, 0.248896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.062595602500000, 0.748896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.312595602500000, 0.748896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.562595602500000, 0.748896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.812595602500000, 0.748896490000000, 0.957600450000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.187404397500000, 0.498896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.437404397500000, 0.498896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.687404397500000, 0.498896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.937404397500000, 0.498896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.187404397500000, 0.998896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.437404397500000, 0.998896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.687404397500000, 0.998896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.937404397500000, 0.998896490000000, 0.542399550000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.187595602500000, 0.001103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.437595602500000, 0.001103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.687595602500000, 0.001103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.937595602500000, 0.001103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.187595602500000, 0.501103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.437595602500000, 0.501103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.687595602500000, 0.501103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.937595602500000, 0.501103510000000, 0.042399550000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.062404397500000, 0.251103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.312404397500000, 0.251103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.562404397500000, 0.251103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.812404397500000, 0.251103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.062404397500000, 0.751103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.312404397500000, 0.751103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.562404397500000, 0.751103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.812404397500000, 0.751103510000000, 0.457600450000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.062586572500000, 0.002804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.312586572500000, 0.002804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.562586572500000, 0.002804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.812586572500000, 0.002804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.062586572500000, 0.502804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.312586572500000, 0.502804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.562586572500000, 0.502804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.812586572500000, 0.502804080000000, 0.794966130000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Er) - [ 4.727797750000000, 0.000684540000000, -0.001020100000000 ] - [ 0.000579010000000, 3.964070720000000, -0.382820910000000 ] - [ -0.001518350000000, -0.242699400000000, 4.056377110000000 ]- # 2 (Er) - [ 4.727797750000000, -0.000684540000000, -0.001020100000000 ] - [ -0.000579010000000, 3.964070720000001, 0.382820910000000 ] - [ -0.001518350000000, 0.242699400000000, 4.056377110000000 ]- # 3 (Er) - [ 4.727797750000000, 0.000684540000000, 0.001020100000000 ] - [ 0.000579010000000, 3.964070720000001, 0.382820910000000 ] - [ 0.001518350000000, 0.242699400000000, 4.056377110000000 ]- # 4 (Er) - [ 4.727797750000000, -0.000684540000000, 0.001020100000000 ] - [ -0.000579010000000, 3.964070720000001, -0.382820910000000 ] - [ 0.001518350000000, -0.242699400000000, 4.056377110000000 ]- # 5 (Cu) - [ 0.830650590000000, -0.000080840000000, -0.000087260000000 ] - [ 0.000006690000000, 0.661625250000000, -0.104007930000000 ] - [ 0.000003820000000, -0.036488180000000, 0.498325710000000 ]- # 6 (Cu) - [ 0.830650590000000, 0.000080840000000, 0.000087260000000 ] - [ -0.000006690000000, 0.661625250000000, -0.104007930000000 ] - [ -0.000003820000000, -0.036488180000000, 0.498325710000000 ]- # 7 (Cu) - [ 0.830650590000000, 0.000080840000000, -0.000087260000000 ] - [ -0.000006690000000, 0.661625250000000, 0.104007930000000 ] - [ 0.000003820000000, 0.036488180000000, 0.498325710000000 ]- # 8 (Cu) - [ 0.830650590000000, -0.000080840000000, 0.000087260000000 ] - [ 0.000006690000000, 0.661625250000000, 0.104007930000000 ] - [ -0.000003820000000, 0.036488180000000, 0.498325710000000 ]- # 9 (S) - [ -2.620150160000000, 0.000435220000000, -0.000762680000000 ] - [ 0.001020850000000, -2.336902400000000, 1.040514910000000 ] - 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