# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4280a2ff-3fe3-4891-af2f-8b2da4dcccbd/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 K3Al2As3 / P2_1/m (11) / materials id 28347](https://mdr.nims.go.jp/datasets/28e4a4eb-414a-4461-8322-ab118bde63de) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.533322900000000, 0.000000000000000, -0.014264560000000 ] # a - [ 0.000000000000000, 5.988615690000000, 0.000000000000000 ] # b - [ -3.602495460000000, 0.000000000000000, 9.814402449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.471796360000000, 0.000372020000000, 0.342448110000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.528203640000000, 0.500372020000000, 0.657551890000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.471796360000000, 0.499627980000000, 0.342448110000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.528203640000000, 0.999627980000000, 0.657551890000000 ] mass: 26.981539 - symbol: K # 5 coordinates: [ 0.063845690000000, 0.750000000000000, 0.425539820000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.369717410000000, 0.250000000000000, 0.922217810000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.023567160000000, 0.250000000000000, 0.148520450000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.976432840000000, 0.750000000000000, 0.851479550000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.936154310000000, 0.250000000000000, 0.574460180000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.630282590000000, 0.750000000000000, 0.077782190000000 ] mass: 39.098300 - symbol: As # 11 coordinates: [ 0.690214800000000, 0.750000000000000, 0.529996930000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.309785200000000, 0.250000000000000, 0.470003070000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.244277480000000, 0.750000000000000, 0.180045470000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.755722520000000, 0.250000000000000, 0.819954530000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.344342930000000, 0.750000000000000, 0.748550310000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.655657070000000, 0.250000000000000, 0.251449690000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.132835873256476, 0.000000000000000, 0.048759018470003 ] # a* - [ 0.000000000000000, 0.166983498652257, 0.000000000000000 ] # b* - [ 0.000193067819857, 0.000000000000000, 0.101961941243250 ] # c*unit_cell: lattice: - [ 7.533322900000000, 0.000000000000000, -0.014264560000000 ] # a - [ 0.000000000000000, 5.988615690000000, 0.000000000000000 ] # b - [ -3.602495460000000, 0.000000000000000, 9.814402449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.471796360000000, 0.000372020000000, 0.342448110000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.528203640000000, 0.500372020000000, 0.657551890000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.471796360000000, 0.499627980000000, 0.342448110000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.528203640000000, 0.999627980000000, 0.657551890000000 ] mass: 26.981539 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.063845690000000, 0.750000000000000, 0.425539820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.369717410000000, 0.250000000000000, 0.922217810000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.023567160000000, 0.250000000000000, 0.148520450000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.976432840000000, 0.750000000000000, 0.851479550000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.936154310000000, 0.250000000000000, 0.574460180000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.630282590000000, 0.750000000000000, 0.077782190000000 ] mass: 39.098300 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.690214800000000, 0.750000000000000, 0.529996930000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.309785200000000, 0.250000000000000, 0.470003070000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.244277480000000, 0.750000000000000, 0.180045470000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.755722520000000, 0.250000000000000, 0.819954530000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.344342930000000, 0.750000000000000, 0.748550310000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.655657070000000, 0.250000000000000, 0.251449690000000 ] mass: 74.921600 reduced_to: 16supercell: lattice: - [ 15.066645800000000, 0.000000000000000, -0.028529120000000 ] # a - [ 0.000000000000000, 11.977231379999999, 0.000000000000000 ] # b - [ -7.204990920000000, 0.000000000000000, 19.628804899999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.235898180000000, 0.000186010000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.735898180000000, 0.000186010000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.235898180000000, 0.500186010000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.735898180000000, 0.500186010000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.235898180000000, 0.000186010000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.735898180000000, 0.000186010000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.235898180000000, 0.500186010000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.735898180000000, 0.500186010000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.264101820000000, 0.250186010000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.764101820000000, 0.250186010000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.264101820000000, 0.750186010000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.764101820000000, 0.750186010000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.264101820000000, 0.250186010000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.764101820000000, 0.250186010000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.264101820000000, 0.750186010000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.764101820000000, 0.750186010000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.235898180000000, 0.249813990000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.735898180000000, 0.249813990000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.235898180000000, 0.749813990000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.735898180000000, 0.749813990000000, 0.171224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.235898180000000, 0.249813990000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.735898180000000, 0.249813990000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.235898180000000, 0.749813990000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.735898180000000, 0.749813990000000, 0.671224055000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.264101820000000, 0.499813990000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.764101820000000, 0.499813990000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.264101820000000, 0.999813990000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.764101820000000, 0.999813990000000, 0.328775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.264101820000000, 0.499813990000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.764101820000000, 0.499813990000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.264101820000000, 0.999813990000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.764101820000000, 0.999813990000000, 0.828775945000000 ] mass: 26.981539 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.031922845000000, 0.375000000000000, 0.212769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.531922845000000, 0.375000000000000, 0.212769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.031922845000000, 0.875000000000000, 0.212769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.531922845000000, 0.875000000000000, 0.212769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.031922845000000, 0.375000000000000, 0.712769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.531922845000000, 0.375000000000000, 0.712769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.031922845000000, 0.875000000000000, 0.712769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.531922845000000, 0.875000000000000, 0.712769910000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.184858705000000, 0.125000000000000, 0.461108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.684858705000000, 0.125000000000000, 0.461108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.184858705000000, 0.625000000000000, 0.461108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.684858705000000, 0.625000000000000, 0.461108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.184858705000000, 0.125000000000000, 0.961108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 46 coordinates: [ 0.684858705000000, 0.125000000000000, 0.961108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 47 coordinates: [ 0.184858705000000, 0.625000000000000, 0.961108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 48 coordinates: [ 0.684858705000000, 0.625000000000000, 0.961108905000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 49 coordinates: [ 0.011783580000000, 0.125000000000000, 0.074260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.511783580000000, 0.125000000000000, 0.074260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.011783580000000, 0.625000000000000, 0.074260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.511783580000000, 0.625000000000000, 0.074260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.011783580000000, 0.125000000000000, 0.574260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 54 coordinates: [ 0.511783580000000, 0.125000000000000, 0.574260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 55 coordinates: [ 0.011783580000000, 0.625000000000000, 0.574260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 56 coordinates: [ 0.511783580000000, 0.625000000000000, 0.574260225000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 57 coordinates: [ 0.488216420000000, 0.375000000000000, 0.425739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.988216420000000, 0.375000000000000, 0.425739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.488216420000000, 0.875000000000000, 0.425739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.988216420000000, 0.875000000000000, 0.425739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.488216420000000, 0.375000000000000, 0.925739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.988216420000000, 0.375000000000000, 0.925739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.488216420000000, 0.875000000000000, 0.925739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.988216420000000, 0.875000000000000, 0.925739775000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.468077155000000, 0.125000000000000, 0.287230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.968077155000000, 0.125000000000000, 0.287230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.468077155000000, 0.625000000000000, 0.287230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.968077155000000, 0.625000000000000, 0.287230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.468077155000000, 0.125000000000000, 0.787230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 70 coordinates: [ 0.968077155000000, 0.125000000000000, 0.787230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 71 coordinates: [ 0.468077155000000, 0.625000000000000, 0.787230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 72 coordinates: [ 0.968077155000000, 0.625000000000000, 0.787230090000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.315141295000000, 0.375000000000000, 0.038891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.815141295000000, 0.375000000000000, 0.038891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.315141295000000, 0.875000000000000, 0.038891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.815141295000000, 0.875000000000000, 0.038891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.315141295000000, 0.375000000000000, 0.538891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.815141295000000, 0.375000000000000, 0.538891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.315141295000000, 0.875000000000000, 0.538891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.815141295000000, 0.875000000000000, 0.538891095000000 ] mass: 39.098300 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.345107400000000, 0.375000000000000, 0.264998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.845107400000000, 0.375000000000000, 0.264998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.345107400000000, 0.875000000000000, 0.264998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.845107400000000, 0.875000000000000, 0.264998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.345107400000000, 0.375000000000000, 0.764998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.845107400000000, 0.375000000000000, 0.764998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.345107400000000, 0.875000000000000, 0.764998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 88 coordinates: [ 0.845107400000000, 0.875000000000000, 0.764998465000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 89 coordinates: [ 0.154892600000000, 0.125000000000000, 0.235001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.654892600000000, 0.125000000000000, 0.235001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.154892600000000, 0.625000000000000, 0.235001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.654892600000000, 0.625000000000000, 0.235001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.154892600000000, 0.125000000000000, 0.735001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 94 coordinates: [ 0.654892600000000, 0.125000000000000, 0.735001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 95 coordinates: [ 0.154892600000000, 0.625000000000000, 0.735001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 96 coordinates: [ 0.654892600000000, 0.625000000000000, 0.735001535000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 97 coordinates: [ 0.122138740000000, 0.375000000000000, 0.090022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.622138740000000, 0.375000000000000, 0.090022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.122138740000000, 0.875000000000000, 0.090022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.622138740000000, 0.875000000000000, 0.090022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.122138740000000, 0.375000000000000, 0.590022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.622138740000000, 0.375000000000000, 0.590022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.122138740000000, 0.875000000000000, 0.590022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 104 coordinates: [ 0.622138740000000, 0.875000000000000, 0.590022735000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 105 coordinates: [ 0.377861260000000, 0.125000000000000, 0.409977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.877861260000000, 0.125000000000000, 0.409977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.377861260000000, 0.625000000000000, 0.409977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.877861260000000, 0.625000000000000, 0.409977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.377861260000000, 0.125000000000000, 0.909977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 110 coordinates: [ 0.877861260000000, 0.125000000000000, 0.909977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 111 coordinates: [ 0.377861260000000, 0.625000000000000, 0.909977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 112 coordinates: [ 0.877861260000000, 0.625000000000000, 0.909977265000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 113 coordinates: [ 0.172171465000000, 0.375000000000000, 0.374275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 114 coordinates: [ 0.672171465000000, 0.375000000000000, 0.374275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 115 coordinates: [ 0.172171465000000, 0.875000000000000, 0.374275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 116 coordinates: [ 0.672171465000000, 0.875000000000000, 0.374275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 117 coordinates: [ 0.172171465000000, 0.375000000000000, 0.874275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 118 coordinates: [ 0.672171465000000, 0.375000000000000, 0.874275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 119 coordinates: [ 0.172171465000000, 0.875000000000000, 0.874275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 120 coordinates: [ 0.672171465000000, 0.875000000000000, 0.874275155000000 ] mass: 74.921600 reduced_to: 113 - symbol: As # 121 coordinates: [ 0.327828535000000, 0.125000000000000, 0.125724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 122 coordinates: [ 0.827828535000000, 0.125000000000000, 0.125724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 123 coordinates: [ 0.327828535000000, 0.625000000000000, 0.125724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 124 coordinates: [ 0.827828535000000, 0.625000000000000, 0.125724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 125 coordinates: [ 0.327828535000000, 0.125000000000000, 0.625724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 126 coordinates: [ 0.827828535000000, 0.125000000000000, 0.625724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 127 coordinates: [ 0.327828535000000, 0.625000000000000, 0.625724845000000 ] mass: 74.921600 reduced_to: 121 - symbol: As # 128 coordinates: [ 0.827828535000000, 0.625000000000000, 0.625724845000000 ] mass: 74.921600 reduced_to: 121born_effective_charge:- # 1 (Al) - [ 0.639708200000000, 0.700296290000000, -0.173360970000000 ] - [ 0.302671590000000, 2.946584360000000, 0.031003990000000 ] - [ -0.123971200000000, 0.266320380000000, 1.391094060000000 ]- # 2 (Al) - [ 0.639708200000000, -0.700296290000000, -0.173360970000000 ] - [ -0.302671590000000, 2.946584360000000, -0.031003990000000 ] - [ -0.123971200000000, -0.266320380000000, 1.391094060000000 ]- # 3 (Al) - [ 0.639708200000000, -0.700296290000000, -0.173360970000000 ] - [ -0.302671590000000, 2.946584360000000, -0.031003990000000 ] - [ -0.123971200000000, -0.266320380000000, 1.391094060000000 ]- # 4 (Al) - [ 0.639708200000000, 0.700296290000000, -0.173360970000000 ] - [ 0.302671590000000, 2.946584360000000, 0.031003990000000 ] - [ -0.123971200000000, 0.266320380000000, 1.391094060000000 ]- # 5 (K) - [ 1.628050120000000, 0.000000000000000, 0.186647080000000 ] - [ 0.000000000000000, 1.231380440000000, 0.000000000000000 ] - [ 0.068926100000000, 0.000000000000000, 0.491347180000000 ]- # 6 (K) - [ 1.008818350000000, 0.000000000000000, -0.413853780000000 ] - [ 0.000000000000000, 1.265480430000000, 0.000000000000000 ] - [ -0.286899010000000, 0.000000000000000, 1.742541700000000 ]- # 7 (K) - [ 1.366061070000000, 0.000000000000000, 0.292606110000000 ] - [ 0.000000000000000, 0.857252990000000, 0.000000000000000 ] - [ 0.211382170000000, 0.000000000000000, 1.411253610000000 ]- # 8 (K) - [ 1.366061070000000, 0.000000000000000, 0.292606110000000 ] - [ 0.000000000000000, 0.857252990000000, 0.000000000000000 ] - [ 0.211382170000000, 0.000000000000000, 1.411253610000000 ]- # 9 (K) - 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