# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08f5bf9c-605a-4553-a063-dcbeb6a619a2/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 KNa4SnSb3 / P2_1/c (14) / materials id 6758](https://mdr.nims.go.jp/datasets/dddcd769-c7a4-4a5b-87ff-b54d8ebb43ee) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.146008770000000, 0.000000000000000, -0.008652770000000 ] # a - [ 0.000000000000000, 8.196065030000000, 0.000000000000000 ] # b - [ -9.036931740000000, 0.000000000000000, 14.674920269999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.429691930000000, 0.004681310000000, 0.258074950000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.570308070000000, 0.504681310000000, 0.241925050000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.429691930000000, 0.495318690000000, 0.758074950000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.570308070000000, 0.995318690000000, 0.741925050000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.828104260000000, 0.870612270000000, 0.258027270000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.171895740000000, 0.370612270000000, 0.241972730000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.171895740000000, 0.129387730000000, 0.741972730000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.828104260000000, 0.629387730000000, 0.758027270000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.159897000000000, 0.837586630000000, 0.582454880000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.230472400000000, 0.044846890000000, 0.408026790000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.840103000000000, 0.162413370000000, 0.417545120000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.159897000000000, 0.662413370000000, 0.082454880000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.230472400000000, 0.455153110000000, 0.908026790000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.769527600000000, 0.955153110000000, 0.591973210000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.769527600000000, 0.544846890000000, 0.091973210000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.840103000000000, 0.337586630000000, 0.917545120000000 ] mass: 22.989769 - symbol: K # 17 coordinates: [ 0.088580990000000, 0.976589080000000, 0.912827180000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.911419010000000, 0.023410920000000, 0.087172820000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.911419010000000, 0.476589080000000, 0.587172820000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.088580990000000, 0.523410920000000, 0.412827180000000 ] mass: 39.098300 - symbol: Sn # 21 coordinates: [ 0.521685590000000, 0.151893840000000, 0.089861510000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.521685590000000, 0.348106160000000, 0.589861510000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.478314410000000, 0.848106160000000, 0.910138490000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.478314410000000, 0.651893840000000, 0.410138490000000 ] mass: 118.710000 - symbol: Sb # 25 coordinates: [ 0.482737910000000, 0.796784180000000, 0.076702920000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.233546130000000, 0.211723140000000, 0.585315100000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.163374820000000, 0.758503860000000, 0.260270330000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.766453870000000, 0.788276860000000, 0.414684900000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.766453870000000, 0.711723140000000, 0.914684900000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.517262090000000, 0.296784180000000, 0.423297080000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.517262090000000, 0.203215820000000, 0.923297080000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.482737910000000, 0.703215820000000, 0.576702920000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.836625180000000, 0.258503860000000, 0.239729670000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.836625180000000, 0.241496140000000, 0.739729670000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.163374820000000, 0.741496140000000, 0.760270330000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.233546130000000, 0.288276860000000, 0.085315100000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.109401047224345, 0.000000000000000, 0.067370028447243 ] # a* - [ 0.000000000000000, 0.122009768875638, 0.000000000000000 ] # b* - [ 0.000064506115330, 0.000000000000000, 0.068183194112921 ] # c*unit_cell: lattice: - [ 9.146008770000000, 0.000000000000000, -0.008652770000000 ] # a - [ 0.000000000000000, 8.196065030000000, 0.000000000000000 ] # b - [ -9.036931740000000, 0.000000000000000, 14.674920269999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.429691930000000, 0.004681310000000, 0.258074950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.570308070000000, 0.504681310000000, 0.241925050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.429691930000000, 0.495318690000000, 0.758074950000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.570308070000000, 0.995318690000000, 0.741925050000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.828104260000000, 0.870612270000000, 0.258027270000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.171895740000000, 0.370612270000000, 0.241972730000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.171895740000000, 0.129387730000000, 0.741972730000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.828104260000000, 0.629387730000000, 0.758027270000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.159897000000000, 0.837586630000000, 0.582454880000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.230472400000000, 0.044846890000000, 0.408026790000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.840103000000000, 0.162413370000000, 0.417545120000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.159897000000000, 0.662413370000000, 0.082454880000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.230472400000000, 0.455153110000000, 0.908026790000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.769527600000000, 0.955153110000000, 0.591973210000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.769527600000000, 0.544846890000000, 0.091973210000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.840103000000000, 0.337586630000000, 0.917545120000000 ] mass: 22.989769 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.088580990000000, 0.976589080000000, 0.912827180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.911419010000000, 0.023410920000000, 0.087172820000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.911419010000000, 0.476589080000000, 0.587172820000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.088580990000000, 0.523410920000000, 0.412827180000000 ] mass: 39.098300 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.521685590000000, 0.151893840000000, 0.089861510000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.521685590000000, 0.348106160000000, 0.589861510000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.478314410000000, 0.848106160000000, 0.910138490000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.478314410000000, 0.651893840000000, 0.410138490000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.482737910000000, 0.796784180000000, 0.076702920000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.233546130000000, 0.211723140000000, 0.585315100000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.163374820000000, 0.758503860000000, 0.260270330000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.766453870000000, 0.788276860000000, 0.414684900000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.766453870000000, 0.711723140000000, 0.914684900000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.517262090000000, 0.296784180000000, 0.423297080000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.517262090000000, 0.203215820000000, 0.923297080000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.482737910000000, 0.703215820000000, 0.576702920000000 ] mass: 121.760000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.836625180000000, 0.258503860000000, 0.239729670000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.836625180000000, 0.241496140000000, 0.739729670000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.163374820000000, 0.741496140000000, 0.760270330000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.233546130000000, 0.288276860000000, 0.085315100000000 ] mass: 121.760000 reduced_to: 36supercell: lattice: - [ 18.292017540000000, 0.000000000000000, -0.017305540000000 ] # a - [ 0.000000000000000, 16.392130060000000, 0.000000000000000 ] # b - [ -9.036931740000000, 0.000000000000000, 14.674920269999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.214845965000000, 0.002340655000000, 0.258074950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.714845965000000, 0.002340655000000, 0.258074950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.214845965000000, 0.502340655000000, 0.258074950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.714845965000000, 0.502340655000000, 0.258074950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.285154035000000, 0.252340655000000, 0.241925050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.785154035000000, 0.252340655000000, 0.241925050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.285154035000000, 0.752340655000000, 0.241925050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.785154035000000, 0.752340655000000, 0.241925050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.214845965000000, 0.247659345000000, 0.758074950000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.714845965000000, 0.247659345000000, 0.758074950000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.214845965000000, 0.747659345000000, 0.758074950000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.714845965000000, 0.747659345000000, 0.758074950000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.285154035000000, 0.497659345000000, 0.741925050000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.785154035000000, 0.497659345000000, 0.741925050000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.285154035000000, 0.997659345000000, 0.741925050000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.785154035000000, 0.997659345000000, 0.741925050000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.414052130000000, 0.435306135000000, 0.258027270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.914052130000000, 0.435306135000000, 0.258027270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.414052130000000, 0.935306135000000, 0.258027270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.914052130000000, 0.935306135000000, 0.258027270000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.085947870000000, 0.185306135000000, 0.241972730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.585947870000000, 0.185306135000000, 0.241972730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.085947870000000, 0.685306135000000, 0.241972730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.585947870000000, 0.685306135000000, 0.241972730000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.085947870000000, 0.064693865000000, 0.741972730000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.585947870000000, 0.064693865000000, 0.741972730000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.085947870000000, 0.564693865000000, 0.741972730000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.585947870000000, 0.564693865000000, 0.741972730000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.414052130000000, 0.314693865000000, 0.758027270000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.914052130000000, 0.314693865000000, 0.758027270000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.414052130000000, 0.814693865000000, 0.758027270000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.914052130000000, 0.814693865000000, 0.758027270000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.079948500000000, 0.418793315000000, 0.582454880000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.579948500000000, 0.418793315000000, 0.582454880000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.079948500000000, 0.918793315000000, 0.582454880000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.579948500000000, 0.918793315000000, 0.582454880000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.115236200000000, 0.022423445000000, 0.408026790000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.615236200000000, 0.022423445000000, 0.408026790000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.115236200000000, 0.522423445000000, 0.408026790000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.615236200000000, 0.522423445000000, 0.408026790000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.420051500000000, 0.081206685000000, 0.417545120000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.920051500000000, 0.081206685000000, 0.417545120000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.420051500000000, 0.581206685000000, 0.417545120000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.920051500000000, 0.581206685000000, 0.417545120000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.079948500000000, 0.331206685000000, 0.082454880000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.579948500000000, 0.331206685000000, 0.082454880000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.079948500000000, 0.831206685000000, 0.082454880000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.579948500000000, 0.831206685000000, 0.082454880000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.115236200000000, 0.227576555000000, 0.908026790000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.615236200000000, 0.227576555000000, 0.908026790000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.115236200000000, 0.727576555000000, 0.908026790000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.615236200000000, 0.727576555000000, 0.908026790000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.384763800000000, 0.477576555000000, 0.591973210000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.884763800000000, 0.477576555000000, 0.591973210000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.384763800000000, 0.977576555000000, 0.591973210000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.884763800000000, 0.977576555000000, 0.591973210000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.384763800000000, 0.272423445000000, 0.091973210000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.884763800000000, 0.272423445000000, 0.091973210000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.384763800000000, 0.772423445000000, 0.091973210000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.884763800000000, 0.772423445000000, 0.091973210000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.420051500000000, 0.168793315000000, 0.917545120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.920051500000000, 0.168793315000000, 0.917545120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.420051500000000, 0.668793315000000, 0.917545120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.920051500000000, 0.668793315000000, 0.917545120000000 ] mass: 22.989769 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.044290495000000, 0.488294540000000, 0.912827180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.544290495000000, 0.488294540000000, 0.912827180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.044290495000000, 0.988294540000000, 0.912827180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.544290495000000, 0.988294540000000, 0.912827180000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.455709505000000, 0.011705460000000, 0.087172820000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.955709505000000, 0.011705460000000, 0.087172820000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.455709505000000, 0.511705460000000, 0.087172820000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.955709505000000, 0.511705460000000, 0.087172820000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.455709505000000, 0.238294540000000, 0.587172820000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.955709505000000, 0.238294540000000, 0.587172820000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.455709505000000, 0.738294540000000, 0.587172820000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.955709505000000, 0.738294540000000, 0.587172820000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.044290495000000, 0.261705460000000, 0.412827180000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.544290495000000, 0.261705460000000, 0.412827180000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.044290495000000, 0.761705460000000, 0.412827180000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.544290495000000, 0.761705460000000, 0.412827180000000 ] mass: 39.098300 reduced_to: 77 - symbol: Sn # 81 coordinates: [ 0.260842795000000, 0.075946920000000, 0.089861510000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.760842795000000, 0.075946920000000, 0.089861510000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.260842795000000, 0.575946920000000, 0.089861510000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.760842795000000, 0.575946920000000, 0.089861510000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.260842795000000, 0.174053080000000, 0.589861510000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.760842795000000, 0.174053080000000, 0.589861510000000 ] mass: 118.710000 reduced_to: 85 - 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