# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ef29820-13ca-4a47-9c2d-f294c8ca1ae5/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 Ca2SnS4 / Pnma (62) / materials id 866503](https://mdr.nims.go.jp/datasets/624f67f4-af66-4d9b-bfd8-bd21b507e822) ## 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: - [ 13.799664849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.151233449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.493128560000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.727799800000000, 0.750000000000000, 0.010248580000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.227799800000000, 0.750000000000000, 0.489751420000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.272200200000000, 0.250000000000000, 0.989751420000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.772200200000000, 0.250000000000000, 0.510248580000000 ] mass: 40.078000 - symbol: Sn # 9 coordinates: [ 0.906516390000000, 0.750000000000000, 0.585365160000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.406516390000000, 0.750000000000000, 0.914634840000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.093483610000000, 0.250000000000000, 0.414634840000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.593483610000000, 0.250000000000000, 0.085365160000000 ] mass: 118.710000 - symbol: S # 13 coordinates: [ 0.065374840000000, 0.750000000000000, 0.740972650000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.565374840000000, 0.750000000000000, 0.759027350000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.934625160000000, 0.250000000000000, 0.259027350000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.434625160000000, 0.250000000000000, 0.240972650000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.906615600000000, 0.750000000000000, 0.220468280000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.406615600000000, 0.750000000000000, 0.279531720000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.093384400000000, 0.250000000000000, 0.779531720000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.593384400000000, 0.250000000000000, 0.720468280000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.829535490000000, 0.978494030000000, 0.753886010000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.329535490000000, 0.521505970000000, 0.746113990000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.170464510000000, 0.478494030000000, 0.246113990000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.670464510000000, 0.021505970000000, 0.253886010000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.170464510000000, 0.021505970000000, 0.246113990000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.670464510000000, 0.478494030000000, 0.253886010000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.829535490000000, 0.521505970000000, 0.753886010000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.329535490000000, 0.978494030000000, 0.746113990000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.072465528030559, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122680819551304, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154008963592737 ] # c*unit_cell: lattice: - [ 13.799664849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.151233449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.493128560000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.727799800000000, 0.750000000000000, 0.010248580000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.227799800000000, 0.750000000000000, 0.489751420000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.272200200000000, 0.250000000000000, 0.989751420000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.772200200000000, 0.250000000000000, 0.510248580000000 ] mass: 40.078000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.906516390000000, 0.750000000000000, 0.585365160000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.406516390000000, 0.750000000000000, 0.914634840000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.093483610000000, 0.250000000000000, 0.414634840000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.593483610000000, 0.250000000000000, 0.085365160000000 ] mass: 118.710000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.065374840000000, 0.750000000000000, 0.740972650000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.565374840000000, 0.750000000000000, 0.759027350000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.934625160000000, 0.250000000000000, 0.259027350000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.434625160000000, 0.250000000000000, 0.240972650000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.906615600000000, 0.750000000000000, 0.220468280000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.406615600000000, 0.750000000000000, 0.279531720000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.093384400000000, 0.250000000000000, 0.779531720000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.593384400000000, 0.250000000000000, 0.720468280000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.829535490000000, 0.978494030000000, 0.753886010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.329535490000000, 0.521505970000000, 0.746113990000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.170464510000000, 0.478494030000000, 0.246113990000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.670464510000000, 0.021505970000000, 0.253886010000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.170464510000000, 0.021505970000000, 0.246113990000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.670464510000000, 0.478494030000000, 0.253886010000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.829535490000000, 0.521505970000000, 0.753886010000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.329535490000000, 0.978494030000000, 0.746113990000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 13.799664849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.302466899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.986257119999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.727799800000000, 0.375000000000000, 0.005124290000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.727799800000000, 0.875000000000000, 0.005124290000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.727799800000000, 0.375000000000000, 0.505124290000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.727799800000000, 0.875000000000000, 0.505124290000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.227799800000000, 0.375000000000000, 0.244875710000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.227799800000000, 0.875000000000000, 0.244875710000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.227799800000000, 0.375000000000000, 0.744875710000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.227799800000000, 0.875000000000000, 0.744875710000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.272200200000000, 0.125000000000000, 0.494875710000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.272200200000000, 0.625000000000000, 0.494875710000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.272200200000000, 0.125000000000000, 0.994875710000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.272200200000000, 0.625000000000000, 0.994875710000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.772200200000000, 0.125000000000000, 0.255124290000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.772200200000000, 0.625000000000000, 0.255124290000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.772200200000000, 0.125000000000000, 0.755124290000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.772200200000000, 0.625000000000000, 0.755124290000000 ] mass: 40.078000 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.906516390000000, 0.375000000000000, 0.292682580000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.906516390000000, 0.875000000000000, 0.292682580000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.906516390000000, 0.375000000000000, 0.792682580000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.906516390000000, 0.875000000000000, 0.792682580000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.406516390000000, 0.375000000000000, 0.457317420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.406516390000000, 0.875000000000000, 0.457317420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.406516390000000, 0.375000000000000, 0.957317420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.406516390000000, 0.875000000000000, 0.957317420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.093483610000000, 0.125000000000000, 0.207317420000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.093483610000000, 0.625000000000000, 0.207317420000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.093483610000000, 0.125000000000000, 0.707317420000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 44 coordinates: [ 0.093483610000000, 0.625000000000000, 0.707317420000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 45 coordinates: [ 0.593483610000000, 0.125000000000000, 0.042682580000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.593483610000000, 0.625000000000000, 0.042682580000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.593483610000000, 0.125000000000000, 0.542682580000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 48 coordinates: [ 0.593483610000000, 0.625000000000000, 0.542682580000000 ] mass: 118.710000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.065374840000000, 0.375000000000000, 0.370486325000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.065374840000000, 0.875000000000000, 0.370486325000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.065374840000000, 0.375000000000000, 0.870486325000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.065374840000000, 0.875000000000000, 0.870486325000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.565374840000000, 0.375000000000000, 0.379513675000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.565374840000000, 0.875000000000000, 0.379513675000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.565374840000000, 0.375000000000000, 0.879513675000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.565374840000000, 0.875000000000000, 0.879513675000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.934625160000000, 0.125000000000000, 0.129513675000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.934625160000000, 0.625000000000000, 0.129513675000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.934625160000000, 0.125000000000000, 0.629513675000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.934625160000000, 0.625000000000000, 0.629513675000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.434625160000000, 0.125000000000000, 0.120486325000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.434625160000000, 0.625000000000000, 0.120486325000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.434625160000000, 0.125000000000000, 0.620486325000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.434625160000000, 0.625000000000000, 0.620486325000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.906615600000000, 0.375000000000000, 0.110234140000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.906615600000000, 0.875000000000000, 0.110234140000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.906615600000000, 0.375000000000000, 0.610234140000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.906615600000000, 0.875000000000000, 0.610234140000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.406615600000000, 0.375000000000000, 0.139765860000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.406615600000000, 0.875000000000000, 0.139765860000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.406615600000000, 0.375000000000000, 0.639765860000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.406615600000000, 0.875000000000000, 0.639765860000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.093384400000000, 0.125000000000000, 0.389765860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.093384400000000, 0.625000000000000, 0.389765860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.093384400000000, 0.125000000000000, 0.889765860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.093384400000000, 0.625000000000000, 0.889765860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.593384400000000, 0.125000000000000, 0.360234140000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.593384400000000, 0.625000000000000, 0.360234140000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.593384400000000, 0.125000000000000, 0.860234140000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.593384400000000, 0.625000000000000, 0.860234140000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.829535490000000, 0.489247015000000, 0.376943005000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.829535490000000, 0.989247015000000, 0.376943005000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.829535490000000, 0.489247015000000, 0.876943005000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.829535490000000, 0.989247015000000, 0.876943005000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.329535490000000, 0.260752985000000, 0.373056995000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.329535490000000, 0.760752985000000, 0.373056995000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.329535490000000, 0.260752985000000, 0.873056995000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.329535490000000, 0.760752985000000, 0.873056995000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.170464510000000, 0.239247015000000, 0.123056995000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.170464510000000, 0.739247015000000, 0.123056995000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.170464510000000, 0.239247015000000, 0.623056995000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.170464510000000, 0.739247015000000, 0.623056995000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.670464510000000, 0.010752985000000, 0.126943005000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.670464510000000, 0.510752985000000, 0.126943005000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.670464510000000, 0.010752985000000, 0.626943005000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.670464510000000, 0.510752985000000, 0.626943005000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.170464510000000, 0.010752985000000, 0.123056995000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.170464510000000, 0.510752985000000, 0.123056995000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.170464510000000, 0.010752985000000, 0.623056995000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.170464510000000, 0.510752985000000, 0.623056995000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.670464510000000, 0.239247015000000, 0.126943005000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.670464510000000, 0.739247015000000, 0.126943005000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.670464510000000, 0.239247015000000, 0.626943005000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.670464510000000, 0.739247015000000, 0.626943005000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.829535490000000, 0.260752985000000, 0.376943005000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.829535490000000, 0.760752985000000, 0.376943005000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.829535490000000, 0.260752985000000, 0.876943005000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.829535490000000, 0.760752985000000, 0.876943005000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.329535490000000, 0.489247015000000, 0.373056995000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.329535490000000, 0.989247015000000, 0.373056995000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.329535490000000, 0.489247015000000, 0.873056995000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.329535490000000, 0.989247015000000, 0.873056995000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 1.845874960000000, 0.722355250000000, -0.228949300000000 ] - [ 0.562658750000000, 2.418608930000000, -0.422587150000000 ] - [ 0.136624750000000, 0.155102000000000, 2.629218040000000 ]- # 2 (Ca) - [ 1.845874960000000, -0.722355250000000, 0.228949300000000 ] - [ -0.562658750000000, 2.418608930000000, -0.422587150000000 ] - [ -0.136624750000000, 0.155102000000000, 2.629218040000000 ]- # 3 (Ca) - [ 1.845874960000000, -0.722355250000000, -0.228949300000000 ] - [ -0.562658750000000, 2.418608930000000, 0.422587150000000 ] - [ 0.136624750000000, -0.155102000000000, 2.629218040000000 ]- # 4 (Ca) - [ 1.845874960000000, 0.722355250000000, 0.228949300000000 ] - [ 0.562658750000000, 2.418608930000000, 0.422587150000000 ] - [ -0.136624750000000, -0.155102000000000, 2.629218040000000 ]- # 5 (Ca) - [ 2.878097300000000, 0.000000000000000, -0.110931680000000 ] - [ 0.000000000000000, 2.503320820000000, 0.000000000000000 ] - [ 0.196083330000000, 0.000000000000000, 2.255676720000000 ]- # 6 (Ca) - [ 2.878097300000000, 0.000000000000000, 0.110931680000000 ] - [ 0.000000000000000, 2.503320820000000, 0.000000000000000 ] - [ -0.196083330000000, 0.000000000000000, 2.255676720000000 ]- # 7 (Ca) - [ 2.878097300000000, 0.000000000000000, -0.110931680000000 ] - [ 0.000000000000000, 2.503320820000000, 0.000000000000000 ] - [ 0.196083330000000, 0.000000000000000, 2.255676720000000 ]- # 8 (Ca) - [ 2.878097300000000, 0.000000000000000, 0.110931680000000 ] - [ 0.000000000000000, 2.503320820000000, 0.000000000000000 ] - [ -0.196083330000000, 0.000000000000000, 2.255676720000000 ]- # 9 (Sn) - [ 2.445622630000000, 0.000000000000000, 0.022724480000000 ] - [ 0.000000000000000, 2.627016320000000, 0.000000000000000 ] - [ 0.020301750000000, 0.000000000000000, 3.397790590000000 ]- # 10 (Sn) - [ 2.445622630000000, 0.000000000000000, -0.022724480000000 ] - [ 0.000000000000000, 2.627016320000000, 0.000000000000000 ] - [ -0.020301750000000, 0.000000000000000, 3.397790590000000 ]- # 11 (Sn) - [ 2.445622630000000, 0.000000000000000, 0.022724480000000 ] - [ 0.000000000000000, 2.627016320000000, 0.000000000000000 ] - [ 0.020301750000000, 0.000000000000000, 3.397790590000000 ]- # 12 (Sn) - [ 2.445622630000000, 0.000000000000000, -0.022724480000000 ] - [ 0.000000000000000, 2.627016320000000, 0.000000000000000 ] - [ -0.020301750000000, 0.000000000000000, 3.397790590000000 ]- # 13 (S) - [ -2.323882810000000, 0.000000000000000, -0.034381380000000 ] - [ 0.000000000000000, -1.505709300000000, 0.000000000000000 ] - [ 0.162969450000000, 0.000000000000000, -1.898288540000000 ]- # 14 (S) - [ -2.323882810000000, 0.000000000000000, 0.034381380000000 ] - [ 0.000000000000000, -1.505709300000000, 0.000000000000000 ] - [ -0.162969450000000, 0.000000000000000, -1.898288540000000 ]- # 15 (S) - [ -2.323882810000000, 0.000000000000000, -0.034381380000000 ] - [ 0.000000000000000, -1.505709300000000, 0.000000000000000 ] - [ 0.162969450000000, 0.000000000000000, -1.898288540000000 ]- # 16 (S) - [ -2.323882810000000, 0.000000000000000, 0.034381380000000 ] - [ 0.000000000000000, -1.505709300000000, 0.000000000000000 ] - [ -0.162969450000000, 0.000000000000000, -1.898288540000000 ]- # 17 (S) - [ -1.532121940000000, 0.000000000000000, 0.062541050000000 ] - [ 0.000000000000000, -1.456854340000000, 0.000000000000000 ] - [ 0.091101990000000, 0.000000000000000, -2.754425940000000 ]- # 18 (S) - [ -1.532121940000000, 0.000000000000000, -0.062541050000000 ] - [ 0.000000000000000, -1.456854340000000, 0.000000000000000 ] - [ -0.091101990000000, 0.000000000000000, -2.754425940000000 ]- # 19 (S) - [ -1.532121940000000, 0.000000000000000, 0.062541050000000 ] - [ 0.000000000000000, -1.456854340000000, 0.000000000000000 ] - [ 0.091101990000000, 0.000000000000000, -2.754425940000000 ]- # 20 (S) - [ -1.532121940000000, 0.000000000000000, -0.062541050000000 ] - [ 0.000000000000000, -1.456854340000000, 0.000000000000000 ] - [ -0.091101990000000, 0.000000000000000, -2.754425940000000 ]- # 21 (S) - [ -1.656795070000000, 0.239344980000000, -0.001312880000000 ] - [ 0.277982950000000, -2.293191210000000, 0.021943140000000 ] - [ -0.068665680000000, 0.152616000000000, -1.814985440000000 ]- # 22 (S) - [ -1.656795070000000, -0.239344980000000, 0.001312880000000 ] - [ -0.277982950000000, -2.293191210000000, 0.021943140000000 ] - [ 0.068665680000000, 0.152616000000000, -1.814985440000000 ]- # 23 (S) - [ -1.656795070000000, -0.239344980000000, -0.001312880000000 ] - [ -0.277982950000000, -2.293191210000000, -0.021943140000000 ] - [ -0.068665680000000, -0.152616000000000, -1.814985440000000 ]- # 24 (S) - [ -1.656795070000000, 0.239344980000000, 0.001312880000000 ] - [ 0.277982950000000, -2.293191210000000, -0.021943140000000 ] - [ 0.068665680000000, -0.152616000000000, -1.814985440000000 ]- # 25 (S) - [ -1.656795070000000, 0.239344980000000, -0.001312880000000 ] - [ 0.277982950000000, -2.293191210000000, 0.021943140000000 ] - [ -0.068665680000000, 0.152616000000000, -1.814985440000000 ]- # 26 (S) - 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