# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2650a17-4368-4e8b-bc26-261871eb6f48/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 LiAgF2 / Pmn2_1 (31) / materials id 753277](https://mdr.nims.go.jp/datasets/db99642a-9f2b-47cf-972d-e8381773ef62) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.015806900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.736260390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.931157990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.440340490000000, 0.059247100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.559659510000000, 0.559247100000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.093718380000000, 0.634219570000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.906281620000000, 0.134219570000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.427401570000000, 0.680004050000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.175690320000000, 0.147681290000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.572598430000000, 0.180004050000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.824309680000000, 0.647681290000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.331586216610884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148450318441446, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.202792123478485 ] # c*unit_cell: lattice: - [ 3.015806900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.736260390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.931157990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.440340490000000, 0.059247100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.559659510000000, 0.559247100000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.093718380000000, 0.634219570000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.906281620000000, 0.134219570000000 ] mass: 107.868200 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.427401570000000, 0.680004050000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.175690320000000, 0.147681290000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.572598430000000, 0.180004050000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.824309680000000, 0.647681290000000 ] mass: 18.998403 reduced_to: 8supercell: lattice: - [ 12.063227599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.472520780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.862315980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.220170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.220170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.220170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.220170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.720170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.720170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.720170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.720170245000000, 0.029623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.220170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.220170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.220170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.220170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.720170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.250000000000000, 0.720170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.720170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.720170245000000, 0.529623550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.279829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.375000000000000, 0.279829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.625000000000000, 0.279829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.875000000000000, 0.279829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.779829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.375000000000000, 0.779829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.625000000000000, 0.779829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.875000000000000, 0.779829755000000, 0.279623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.125000000000000, 0.279829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 26 coordinates: [ 0.375000000000000, 0.279829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 27 coordinates: [ 0.625000000000000, 0.279829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 28 coordinates: [ 0.875000000000000, 0.279829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 29 coordinates: [ 0.125000000000000, 0.779829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 30 coordinates: [ 0.375000000000000, 0.779829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 31 coordinates: [ 0.625000000000000, 0.779829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 32 coordinates: [ 0.875000000000000, 0.779829755000000, 0.779623550000000 ] mass: 6.941000 reduced_to: 17 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.046859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.250000000000000, 0.046859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.500000000000000, 0.046859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.750000000000000, 0.046859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.000000000000000, 0.546859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.250000000000000, 0.546859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.500000000000000, 0.546859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.750000000000000, 0.546859190000000, 0.317109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.000000000000000, 0.046859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 42 coordinates: [ 0.250000000000000, 0.046859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 43 coordinates: [ 0.500000000000000, 0.046859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 44 coordinates: [ 0.750000000000000, 0.046859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 45 coordinates: [ 0.000000000000000, 0.546859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 46 coordinates: [ 0.250000000000000, 0.546859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 47 coordinates: [ 0.500000000000000, 0.546859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 48 coordinates: [ 0.750000000000000, 0.546859190000000, 0.817109785000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 49 coordinates: [ 0.125000000000000, 0.453140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.375000000000000, 0.453140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.625000000000000, 0.453140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.875000000000000, 0.453140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.125000000000000, 0.953140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.375000000000000, 0.953140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.625000000000000, 0.953140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.875000000000000, 0.953140810000000, 0.067109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.125000000000000, 0.453140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 58 coordinates: [ 0.375000000000000, 0.453140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 59 coordinates: [ 0.625000000000000, 0.453140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 60 coordinates: [ 0.875000000000000, 0.453140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 61 coordinates: [ 0.125000000000000, 0.953140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 62 coordinates: [ 0.375000000000000, 0.953140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 63 coordinates: [ 0.625000000000000, 0.953140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 64 coordinates: [ 0.875000000000000, 0.953140810000000, 0.567109785000000 ] mass: 107.868200 reduced_to: 49 - symbol: F # 65 coordinates: [ 0.000000000000000, 0.213700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.250000000000000, 0.213700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.500000000000000, 0.213700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.750000000000000, 0.213700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.713700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.250000000000000, 0.713700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.500000000000000, 0.713700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.750000000000000, 0.713700785000000, 0.340002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.213700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 74 coordinates: [ 0.250000000000000, 0.213700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 75 coordinates: [ 0.500000000000000, 0.213700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 76 coordinates: [ 0.750000000000000, 0.213700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.713700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 78 coordinates: [ 0.250000000000000, 0.713700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 79 coordinates: [ 0.500000000000000, 0.713700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 80 coordinates: [ 0.750000000000000, 0.713700785000000, 0.840002025000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 81 coordinates: [ 0.000000000000000, 0.087845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.250000000000000, 0.087845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.500000000000000, 0.087845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.750000000000000, 0.087845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.000000000000000, 0.587845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.250000000000000, 0.587845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.500000000000000, 0.587845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.750000000000000, 0.587845160000000, 0.073840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.000000000000000, 0.087845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 90 coordinates: [ 0.250000000000000, 0.087845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 91 coordinates: [ 0.500000000000000, 0.087845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 92 coordinates: [ 0.750000000000000, 0.087845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 93 coordinates: [ 0.000000000000000, 0.587845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 94 coordinates: [ 0.250000000000000, 0.587845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 95 coordinates: [ 0.500000000000000, 0.587845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 96 coordinates: [ 0.750000000000000, 0.587845160000000, 0.573840645000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 97 coordinates: [ 0.125000000000000, 0.286299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.375000000000000, 0.286299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.625000000000000, 0.286299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.875000000000000, 0.286299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.125000000000000, 0.786299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.375000000000000, 0.786299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.625000000000000, 0.786299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.875000000000000, 0.786299215000000, 0.090002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.125000000000000, 0.286299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 106 coordinates: [ 0.375000000000000, 0.286299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.625000000000000, 0.286299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 108 coordinates: [ 0.875000000000000, 0.286299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 109 coordinates: [ 0.125000000000000, 0.786299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 110 coordinates: [ 0.375000000000000, 0.786299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 111 coordinates: [ 0.625000000000000, 0.786299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 112 coordinates: [ 0.875000000000000, 0.786299215000000, 0.590002025000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 113 coordinates: [ 0.125000000000000, 0.412154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.375000000000000, 0.412154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.625000000000000, 0.412154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.875000000000000, 0.412154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.125000000000000, 0.912154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.375000000000000, 0.912154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.625000000000000, 0.912154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.875000000000000, 0.912154840000000, 0.323840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.125000000000000, 0.412154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 122 coordinates: [ 0.375000000000000, 0.412154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 123 coordinates: [ 0.625000000000000, 0.412154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 124 coordinates: [ 0.875000000000000, 0.412154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 125 coordinates: [ 0.125000000000000, 0.912154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 126 coordinates: [ 0.375000000000000, 0.912154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 127 coordinates: [ 0.625000000000000, 0.912154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 128 coordinates: [ 0.875000000000000, 0.912154840000000, 0.823840645000000 ] mass: 18.998403 reduced_to: 113born_effective_charge:- # 1 (Li) - [ 0.968451130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.266827030000000, 0.135844350000000 ] - [ 0.000000000000000, 0.011894420000000, 0.988660980000000 ]- # 2 (Li) - [ 0.968451130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.266827030000000, -0.135844350000000 ] - [ 0.000000000000000, -0.011894420000000, 0.988660980000000 ]- # 3 (Ag) - [ 1.075046410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.334804880000000, 0.037166980000000 ] - [ 0.000000000000000, -0.040294390000000, 1.399458220000000 ]- # 4 (Ag) - [ 1.075046410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.334804880000000, -0.037166980000000 ] - [ 0.000000000000000, 0.040294390000000, 1.399458220000000 ]- # 5 (F) - [ -0.924350890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.480731720000000, -0.006213890000000 ] - [ 0.000000000000000, 0.032363700000000, -0.970477760000000 ]- # 6 (F) - [ -1.119146640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.120900200000000, 0.042098150000000 ] - [ 0.000000000000000, 0.016585630000000, -1.417641440000000 ]- # 7 (F) - [ -0.924350890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.480731720000000, 0.006213890000000 ] - 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