# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3063409-6ebd-4aad-bf47-c9ab4ade5fd9/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 Li2ZnGeO4 / Pc (7) / materials id 8184](https://mdr.nims.go.jp/datasets/f1fa8964-bc54-4d6c-830f-79cbf19803a0) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.033129400000000, 0.000000000000000, 0.000864100000000 ] # a - [ 0.000000000000000, 5.420444490000000, 0.000000000000000 ] # b - [ -5.009033830000000, 0.000000000000000, 6.338733610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498171100000000, 0.664587150000000, 0.999824740000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.247063470000000, 0.828621130000000, 0.248202370000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.247063470000000, 0.171378870000000, 0.748202370000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.498171100000000, 0.335412850000000, 0.499824740000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.355304450000000, 0.325088540000000, 0.999728350000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.121245420000000, 0.822423400000000, 0.729653110000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.355304450000000, 0.674911460000000, 0.499728350000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.121245420000000, 0.177576600000000, 0.229653110000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.889454170000000, 0.360300850000000, 0.499797120000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.889454170000000, 0.639699150000000, 0.999797120000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.659226440000000, 0.821372900000000, 0.270119670000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.659226440000000, 0.178627100000000, 0.770119670000000 ] mass: 15.999400 - symbol: Zn # 13 coordinates: [ 0.752052930000000, 0.833630310000000, 0.752107710000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.752052930000000, 0.166369690000000, 0.252107710000000 ] mass: 65.380000 - symbol: Ge # 15 coordinates: [ 0.003482030000000, 0.668391410000000, 0.499566940000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.003482030000000, 0.331608590000000, 0.999566940000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.198656595321940, 0.000000000000000, 0.156983660734753 ] # a* - [ 0.000000000000000, 0.184486715405880, 0.000000000000000 ] # b* - [ -0.000027080987241, 0.000000000000000, 0.157738818498599 ] # c*unit_cell: lattice: - [ 5.033129400000000, 0.000000000000000, 0.000864100000000 ] # a - [ 0.000000000000000, 5.420444490000000, 0.000000000000000 ] # b - [ -5.009033830000000, 0.000000000000000, 6.338733610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498171100000000, 0.664587150000000, 0.999824740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.247063470000000, 0.828621130000000, 0.248202370000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.247063470000000, 0.171378870000000, 0.748202370000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.498171100000000, 0.335412850000000, 0.499824740000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.355304450000000, 0.325088540000000, 0.999728350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.121245420000000, 0.822423400000000, 0.729653110000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.355304450000000, 0.674911460000000, 0.499728350000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.121245420000000, 0.177576600000000, 0.229653110000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.889454170000000, 0.360300850000000, 0.499797120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.889454170000000, 0.639699150000000, 0.999797120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.659226440000000, 0.821372900000000, 0.270119670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.659226440000000, 0.178627100000000, 0.770119670000000 ] mass: 15.999400 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.752052930000000, 0.833630310000000, 0.752107710000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.752052930000000, 0.166369690000000, 0.252107710000000 ] mass: 65.380000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.003482030000000, 0.668391410000000, 0.499566940000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.003482030000000, 0.331608590000000, 0.999566940000000 ] mass: 72.640000 reduced_to: 16supercell: lattice: - [ 10.066258800000000, 0.000000000000000, 0.001728200000000 ] # a - [ 0.000000000000000, 10.840888980000001, 0.000000000000000 ] # b - [ -10.018067660000000, 0.000000000000000, 12.677467220000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.249085550000000, 0.332293575000000, 0.499912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.749085550000000, 0.332293575000000, 0.499912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.249085550000000, 0.832293575000000, 0.499912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.749085550000000, 0.832293575000000, 0.499912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.249085550000000, 0.332293575000000, 0.999912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.749085550000000, 0.332293575000000, 0.999912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.249085550000000, 0.832293575000000, 0.999912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.749085550000000, 0.832293575000000, 0.999912370000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.123531735000000, 0.414310565000000, 0.124101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.623531735000000, 0.414310565000000, 0.124101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.123531735000000, 0.914310565000000, 0.124101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.623531735000000, 0.914310565000000, 0.124101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.123531735000000, 0.414310565000000, 0.624101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.623531735000000, 0.414310565000000, 0.624101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.123531735000000, 0.914310565000000, 0.624101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.623531735000000, 0.914310565000000, 0.624101185000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.123531735000000, 0.085689435000000, 0.374101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.623531735000000, 0.085689435000000, 0.374101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.123531735000000, 0.585689435000000, 0.374101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.623531735000000, 0.585689435000000, 0.374101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.123531735000000, 0.085689435000000, 0.874101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.623531735000000, 0.085689435000000, 0.874101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.123531735000000, 0.585689435000000, 0.874101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.623531735000000, 0.585689435000000, 0.874101185000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.249085550000000, 0.167706425000000, 0.249912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.749085550000000, 0.167706425000000, 0.249912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.249085550000000, 0.667706425000000, 0.249912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.749085550000000, 0.667706425000000, 0.249912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.249085550000000, 0.167706425000000, 0.749912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.749085550000000, 0.167706425000000, 0.749912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.249085550000000, 0.667706425000000, 0.749912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.749085550000000, 0.667706425000000, 0.749912370000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.177652225000000, 0.162544270000000, 0.499864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.677652225000000, 0.162544270000000, 0.499864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.177652225000000, 0.662544270000000, 0.499864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.677652225000000, 0.662544270000000, 0.499864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.177652225000000, 0.162544270000000, 0.999864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.677652225000000, 0.162544270000000, 0.999864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.177652225000000, 0.662544270000000, 0.999864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.677652225000000, 0.662544270000000, 0.999864175000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.060622710000000, 0.411211700000000, 0.364826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.560622710000000, 0.411211700000000, 0.364826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.060622710000000, 0.911211700000000, 0.364826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.560622710000000, 0.911211700000000, 0.364826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.060622710000000, 0.411211700000000, 0.864826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.560622710000000, 0.411211700000000, 0.864826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.060622710000000, 0.911211700000000, 0.864826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.560622710000000, 0.911211700000000, 0.864826555000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.177652225000000, 0.337455730000000, 0.249864175000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.677652225000000, 0.337455730000000, 0.249864175000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.177652225000000, 0.837455730000000, 0.249864175000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.677652225000000, 0.837455730000000, 0.249864175000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 62 coordinates: [ 0.560622710000000, 0.088788300000000, 0.614826555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.060622710000000, 0.588788300000000, 0.614826555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.560622710000000, 0.588788300000000, 0.614826555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.444727085000000, 0.180150425000000, 0.249898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.944727085000000, 0.180150425000000, 0.249898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.444727085000000, 0.680150425000000, 0.249898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.944727085000000, 0.680150425000000, 0.249898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.444727085000000, 0.180150425000000, 0.749898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.944727085000000, 0.180150425000000, 0.749898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.444727085000000, 0.680150425000000, 0.749898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.944727085000000, 0.680150425000000, 0.749898560000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.444727085000000, 0.319849575000000, 0.499898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.944727085000000, 0.319849575000000, 0.499898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.444727085000000, 0.819849575000000, 0.499898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.944727085000000, 0.819849575000000, 0.499898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444727085000000, 0.319849575000000, 0.999898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.944727085000000, 0.319849575000000, 0.999898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.444727085000000, 0.819849575000000, 0.999898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.944727085000000, 0.819849575000000, 0.999898560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.329613220000000, 0.410686450000000, 0.135059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.829613220000000, 0.410686450000000, 0.135059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.329613220000000, 0.910686450000000, 0.135059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.829613220000000, 0.910686450000000, 0.135059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.329613220000000, 0.410686450000000, 0.635059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.829613220000000, 0.410686450000000, 0.635059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.329613220000000, 0.910686450000000, 0.635059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.829613220000000, 0.910686450000000, 0.635059835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.329613220000000, 0.089313550000000, 0.385059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.829613220000000, 0.089313550000000, 0.385059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.329613220000000, 0.589313550000000, 0.385059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.829613220000000, 0.589313550000000, 0.385059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.329613220000000, 0.089313550000000, 0.885059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.829613220000000, 0.089313550000000, 0.885059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.329613220000000, 0.589313550000000, 0.885059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.829613220000000, 0.589313550000000, 0.885059835000000 ] mass: 15.999400 reduced_to: 89 - symbol: Zn # 97 coordinates: [ 0.376026465000000, 0.416815155000000, 0.376053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.876026465000000, 0.416815155000000, 0.376053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.376026465000000, 0.916815155000000, 0.376053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.876026465000000, 0.916815155000000, 0.376053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.376026465000000, 0.416815155000000, 0.876053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.876026465000000, 0.416815155000000, 0.876053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.376026465000000, 0.916815155000000, 0.876053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.876026465000000, 0.916815155000000, 0.876053855000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.376026465000000, 0.083184845000000, 0.126053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.876026465000000, 0.083184845000000, 0.126053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.376026465000000, 0.583184845000000, 0.126053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.876026465000000, 0.583184845000000, 0.126053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.376026465000000, 0.083184845000000, 0.626053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 110 coordinates: [ 0.876026465000000, 0.083184845000000, 0.626053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 111 coordinates: [ 0.376026465000000, 0.583184845000000, 0.626053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 112 coordinates: [ 0.876026465000000, 0.583184845000000, 0.626053855000000 ] mass: 65.380000 reduced_to: 105 - symbol: Ge # 113 coordinates: [ 0.001741015000000, 0.334195705000000, 0.249783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 114 coordinates: [ 0.501741015000000, 0.334195705000000, 0.249783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 115 coordinates: [ 0.001741015000000, 0.834195705000000, 0.249783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 116 coordinates: [ 0.501741015000000, 0.834195705000000, 0.249783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 117 coordinates: [ 0.001741015000000, 0.334195705000000, 0.749783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 118 coordinates: [ 0.501741015000000, 0.334195705000000, 0.749783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 119 coordinates: [ 0.001741015000000, 0.834195705000000, 0.749783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 120 coordinates: [ 0.501741015000000, 0.834195705000000, 0.749783470000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 121 coordinates: [ 0.001741015000000, 0.165804295000000, 0.499783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 122 coordinates: [ 0.501741015000000, 0.165804295000000, 0.499783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 123 coordinates: [ 0.001741015000000, 0.665804295000000, 0.499783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 124 coordinates: [ 0.501741015000000, 0.665804295000000, 0.499783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 125 coordinates: [ 0.001741015000000, 0.165804295000000, 0.999783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 126 coordinates: [ 0.501741015000000, 0.165804295000000, 0.999783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 127 coordinates: [ 0.001741015000000, 0.665804295000000, 0.999783470000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 128 coordinates: [ 0.501741015000000, 0.665804295000000, 0.999783470000000 ] mass: 72.640000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.054148980000000, 0.085103690000000, 0.043782030000000 ] - [ -0.023614670000000, 0.952411270000000, 0.060913420000000 ] - [ -0.038282300000000, -0.018877650000000, 1.121099910000000 ]- # 2 (Li) - [ 1.031697870000000, 0.001386910000000, -0.076790930000000 ] - [ 0.011346690000000, 1.032719580000000, 0.093498100000000 ] - [ 0.071915140000000, -0.059252480000000, 1.008395510000000 ]- # 3 (Li) - [ 1.031697870000000, -0.001386910000000, -0.076790930000000 ] - [ -0.011346690000000, 1.032719580000000, -0.093498100000000 ] - 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