# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdc0a79d-aed2-4064-be42-12174edcf2a5/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 KSmGeSe4 / P2_1 (4) / materials id 11634](https://mdr.nims.go.jp/datasets/2482855a-76df-497b-8836-53f4ae8e1332) ## 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_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.739029700000000, 0.000000000000000, -0.038959470000000 ] # a - [ 0.000000000000000, 6.972570580000000, 0.000000000000000 ] # b - [ -2.765448920000000, 0.000000000000000, 8.547394640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250454880000000, 0.292955940000000, 0.439366610000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.749545120000000, 0.792955940000000, 0.560633390000000 ] mass: 39.098300 - symbol: Ge # 3 coordinates: [ 0.280819410000000, 0.763005750000000, 0.175311920000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.719180590000000, 0.263005750000000, 0.824688080000000 ] mass: 72.640000 - symbol: Se # 5 coordinates: [ 0.459442110000000, 0.020379280000000, 0.773552530000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.540557890000000, 0.520379280000000, 0.226447470000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.507454350000000, 0.540332910000000, 0.789870160000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.079613080000000, 0.760255130000000, 0.343879990000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.920386920000000, 0.260255130000000, 0.656120010000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.934697880000000, 0.191661060000000, 0.081013840000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.065302120000000, 0.691661060000000, 0.918986160000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.492545650000000, 0.040332910000000, 0.210129840000000 ] mass: 78.960000 - symbol: Sm # 13 coordinates: [ 0.728914770000000, 0.795519930000000, 0.051318240000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.271085230000000, 0.295519930000000, 0.948681760000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.148667390709664, 0.000000000000000, 0.048100279955865 ] # a* - [ 0.000000000000000, 0.143419129075349, 0.000000000000000 ] # b* - [ 0.000677633710888, 0.000000000000000, 0.117213958593344 ] # c*unit_cell: lattice: - [ 6.739029700000000, 0.000000000000000, -0.038959470000000 ] # a - [ 0.000000000000000, 6.972570580000000, 0.000000000000000 ] # b - [ -2.765448920000000, 0.000000000000000, 8.547394640000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250454880000000, 0.292955940000000, 0.439366610000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.749545120000000, 0.792955940000000, 0.560633390000000 ] mass: 39.098300 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.280819410000000, 0.763005750000000, 0.175311920000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.719180590000000, 0.263005750000000, 0.824688080000000 ] mass: 72.640000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.459442110000000, 0.020379280000000, 0.773552530000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.540557890000000, 0.520379280000000, 0.226447470000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.507454350000000, 0.540332910000000, 0.789870160000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.079613080000000, 0.760255130000000, 0.343879990000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.920386920000000, 0.260255130000000, 0.656120010000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.934697880000000, 0.191661060000000, 0.081013840000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.065302120000000, 0.691661060000000, 0.918986160000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.492545650000000, 0.040332910000000, 0.210129840000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.728914770000000, 0.795519930000000, 0.051318240000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.271085230000000, 0.295519930000000, 0.948681760000000 ] mass: 150.360000 reduced_to: 14supercell: lattice: - [ 13.478059399999999, 0.000000000000000, -0.077918940000000 ] # a - [ 0.000000000000000, 13.945141160000000, 0.000000000000000 ] # b - [ -5.530897840000000, 0.000000000000000, 17.094789280000001 ] # c points: - symbol: K # 1 coordinates: [ 0.125227440000000, 0.146477970000000, 0.219683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.625227440000000, 0.146477970000000, 0.219683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.125227440000000, 0.646477970000000, 0.219683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.625227440000000, 0.646477970000000, 0.219683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.125227440000000, 0.146477970000000, 0.719683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.625227440000000, 0.146477970000000, 0.719683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.125227440000000, 0.646477970000000, 0.719683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.625227440000000, 0.646477970000000, 0.719683305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.374772560000000, 0.396477970000000, 0.280316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.874772560000000, 0.396477970000000, 0.280316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.374772560000000, 0.896477970000000, 0.280316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.874772560000000, 0.896477970000000, 0.280316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.374772560000000, 0.396477970000000, 0.780316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.874772560000000, 0.396477970000000, 0.780316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.374772560000000, 0.896477970000000, 0.780316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.874772560000000, 0.896477970000000, 0.780316695000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ge # 17 coordinates: [ 0.140409705000000, 0.381502875000000, 0.087655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.640409705000000, 0.381502875000000, 0.087655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.140409705000000, 0.881502875000000, 0.087655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.640409705000000, 0.881502875000000, 0.087655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.140409705000000, 0.381502875000000, 0.587655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.640409705000000, 0.381502875000000, 0.587655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 23 coordinates: [ 0.140409705000000, 0.881502875000000, 0.587655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 24 coordinates: [ 0.640409705000000, 0.881502875000000, 0.587655960000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 25 coordinates: [ 0.359590295000000, 0.131502875000000, 0.412344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.859590295000000, 0.131502875000000, 0.412344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.359590295000000, 0.631502875000000, 0.412344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.859590295000000, 0.631502875000000, 0.412344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.359590295000000, 0.131502875000000, 0.912344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.859590295000000, 0.131502875000000, 0.912344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.359590295000000, 0.631502875000000, 0.912344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 32 coordinates: [ 0.859590295000000, 0.631502875000000, 0.912344040000000 ] mass: 72.640000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.229721055000000, 0.010189640000000, 0.386776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.729721055000000, 0.010189640000000, 0.386776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.229721055000000, 0.510189640000000, 0.386776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.729721055000000, 0.510189640000000, 0.386776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.229721055000000, 0.010189640000000, 0.886776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.729721055000000, 0.010189640000000, 0.886776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.229721055000000, 0.510189640000000, 0.886776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.729721055000000, 0.510189640000000, 0.886776265000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.270278945000000, 0.260189640000000, 0.113223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.770278945000000, 0.260189640000000, 0.113223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.270278945000000, 0.760189640000000, 0.113223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.770278945000000, 0.760189640000000, 0.113223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.270278945000000, 0.260189640000000, 0.613223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.770278945000000, 0.260189640000000, 0.613223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.270278945000000, 0.760189640000000, 0.613223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.770278945000000, 0.760189640000000, 0.613223735000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.253727175000000, 0.270166455000000, 0.394935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.753727175000000, 0.270166455000000, 0.394935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.253727175000000, 0.770166455000000, 0.394935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.753727175000000, 0.770166455000000, 0.394935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.253727175000000, 0.270166455000000, 0.894935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.753727175000000, 0.270166455000000, 0.894935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.253727175000000, 0.770166455000000, 0.894935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.753727175000000, 0.770166455000000, 0.894935080000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.039806540000000, 0.380127565000000, 0.171939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.539806540000000, 0.380127565000000, 0.171939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.039806540000000, 0.880127565000000, 0.171939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.539806540000000, 0.880127565000000, 0.171939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.039806540000000, 0.380127565000000, 0.671939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.539806540000000, 0.380127565000000, 0.671939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.039806540000000, 0.880127565000000, 0.671939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.539806540000000, 0.880127565000000, 0.671939995000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.460193460000000, 0.130127565000000, 0.328060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.960193460000000, 0.130127565000000, 0.328060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.460193460000000, 0.630127565000000, 0.328060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.960193460000000, 0.630127565000000, 0.328060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.460193460000000, 0.130127565000000, 0.828060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.960193460000000, 0.130127565000000, 0.828060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.460193460000000, 0.630127565000000, 0.828060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.960193460000000, 0.630127565000000, 0.828060005000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.467348940000000, 0.095830530000000, 0.040506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.967348940000000, 0.095830530000000, 0.040506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.467348940000000, 0.595830530000000, 0.040506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.967348940000000, 0.595830530000000, 0.040506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.467348940000000, 0.095830530000000, 0.540506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.967348940000000, 0.095830530000000, 0.540506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.467348940000000, 0.595830530000000, 0.540506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.967348940000000, 0.595830530000000, 0.540506920000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.032651060000000, 0.345830530000000, 0.459493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.532651060000000, 0.345830530000000, 0.459493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.032651060000000, 0.845830530000000, 0.459493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.532651060000000, 0.845830530000000, 0.459493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.032651060000000, 0.345830530000000, 0.959493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.532651060000000, 0.345830530000000, 0.959493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.032651060000000, 0.845830530000000, 0.959493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.532651060000000, 0.845830530000000, 0.959493080000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.246272825000000, 0.020166455000000, 0.105064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.746272825000000, 0.020166455000000, 0.105064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.246272825000000, 0.520166455000000, 0.105064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.746272825000000, 0.520166455000000, 0.105064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.246272825000000, 0.020166455000000, 0.605064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.746272825000000, 0.020166455000000, 0.605064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.246272825000000, 0.520166455000000, 0.605064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.746272825000000, 0.520166455000000, 0.605064920000000 ] mass: 78.960000 reduced_to: 89 - symbol: Sm # 97 coordinates: [ 0.364457385000000, 0.397759965000000, 0.025659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.864457385000000, 0.397759965000000, 0.025659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.364457385000000, 0.897759965000000, 0.025659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.864457385000000, 0.897759965000000, 0.025659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.364457385000000, 0.397759965000000, 0.525659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 102 coordinates: [ 0.864457385000000, 0.397759965000000, 0.525659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 103 coordinates: [ 0.364457385000000, 0.897759965000000, 0.525659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 104 coordinates: [ 0.864457385000000, 0.897759965000000, 0.525659120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 105 coordinates: [ 0.135542615000000, 0.147759965000000, 0.474340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 106 coordinates: [ 0.635542615000000, 0.147759965000000, 0.474340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 107 coordinates: [ 0.135542615000000, 0.647759965000000, 0.474340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 108 coordinates: [ 0.635542615000000, 0.647759965000000, 0.474340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 109 coordinates: [ 0.135542615000000, 0.147759965000000, 0.974340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 110 coordinates: [ 0.635542615000000, 0.147759965000000, 0.974340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 111 coordinates: [ 0.135542615000000, 0.647759965000000, 0.974340880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 112 coordinates: [ 0.635542615000000, 0.647759965000000, 0.974340880000000 ] mass: 150.360000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.222179180000000, 0.024659130000000, -0.003112130000000 ] - [ -0.027969160000000, 1.280287320000000, -0.009898670000000 ] - [ -0.113730300000000, -0.050015170000000, 1.914692220000000 ]- # 2 (K) - [ 1.222179180000000, -0.024659130000000, -0.003112130000000 ] - [ 0.027969160000000, 1.280287320000000, 0.009898670000000 ] - [ -0.113730300000000, 0.050015170000000, 1.914692220000000 ]- # 3 (Ge) - [ 2.770044400000000, -0.058565550000000, -0.088983290000000 ] - [ -0.169558440000000, 2.456705890000000, 0.434266080000000 ] - [ -0.351684980000000, -0.013945030000000, 1.296612320000000 ]- # 4 (Ge) - [ 2.770044400000000, 0.058565550000000, -0.088983290000000 ] - [ 0.169558440000000, 2.456705890000000, -0.434266080000000 ] - [ -0.351684980000000, 0.013945030000000, 1.296612320000000 ]- # 5 (Se) - [ -1.880741600000000, 0.068538940000000, 0.022573550000000 ] - [ -0.339641640000000, -2.363118780000000, 0.065078970000000 ] - [ 0.050524260000000, 0.024772070000000, -1.075261170000000 ]- # 6 (Se) - [ -1.880741600000000, -0.068538940000000, 0.022573550000000 ] - [ 0.339641640000000, -2.363118780000000, -0.065078970000000 ] - [ 0.050524260000000, -0.024772070000000, -1.075261170000000 ]- # 7 (Se) - [ -1.985109710000000, -0.076365810000000, 0.216160440000000 ] - [ 0.282834900000000, -2.293513990000000, -0.282507450000000 ] - [ 0.036517120000000, -0.170054310000000, -1.067641420000000 ]- # 8 (Se) - [ -2.412555860000000, 0.143636680000000, 0.268165650000000 ] - [ 0.147514340000000, -1.032213590000000, 0.082109910000000 ] - [ 0.367037760000000, 0.177160690000000, -1.766762960000000 ]- # 9 (Se) - [ -2.412555860000000, -0.143636680000000, 0.268165650000000 ] - [ -0.147514340000000, -1.032213590000000, -0.082109910000000 ] - [ 0.367037760000000, -0.177160690000000, -1.766762960000000 ]- # 10 (Se) - [ -2.289232900000000, -0.519917400000000, -0.111723760000000 ] - [ -0.442153760000000, -1.697311900000000, 0.365155150000000 ] - [ -0.087163130000000, 0.099001940000000, -1.237853150000000 ]- # 11 (Se) - [ -2.289232900000000, 0.519917400000000, -0.111723760000000 ] - [ 0.442153760000000, -1.697311900000000, -0.365155150000000 ] - [ -0.087163130000000, -0.099001940000000, -1.237853150000000 ]- # 12 (Se) - [ -1.985109710000000, 0.076365810000000, 0.216160440000000 ] - [ -0.282834900000000, -2.293513990000000, 0.282507450000000 ] - [ 0.036517120000000, 0.170054310000000, -1.067641420000000 ]- # 13 (Sm) - [ 4.575416480000000, -0.116140320000000, -0.303080470000000 ] - [ 0.058567020000000, 3.649165050000000, 0.188992700000000 ] - [ 0.098499270000000, -0.176489980000000, 1.936214160000000 ]- # 14 (Sm) - [ 4.575416480000000, 0.116140320000000, -0.303080470000000 ] - [ -0.058567020000000, 3.649165050000000, -0.188992700000000 ] - [ 0.098499270000000, 0.176489980000000, 1.936214160000000 ]dielectric_constant: - [ 7.056004160000000, 0.000000000000000, -0.086779840000000 ] - 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