# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afae39bf-e24e-4086-b0a3-6865c2833836/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 Ca2Si5N8 / Pbca (61) / materials id 570645](https://mdr.nims.go.jp/datasets/8461633e-c774-4337-96f8-6ecf4b281d06) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.645608390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.616161119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.569445220000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.345456890000000, 0.514797260000000, 0.614118200000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.559903530000000, 0.902352700000000, 0.612976690000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.059903530000000, 0.597647300000000, 0.387023310000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.654543110000000, 0.014797260000000, 0.885881800000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.940096470000000, 0.097647300000000, 0.112976690000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.559903530000000, 0.597647300000000, 0.112976690000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.154543110000000, 0.485202740000000, 0.114118200000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.845456890000000, 0.514797260000000, 0.885881800000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.154543110000000, 0.014797260000000, 0.614118200000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.940096470000000, 0.402352700000000, 0.612976690000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.345456890000000, 0.985202740000000, 0.114118200000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.845456890000000, 0.985202740000000, 0.385881800000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.654543110000000, 0.485202740000000, 0.385881800000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.440096470000000, 0.097647300000000, 0.387023310000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.059903530000000, 0.902352700000000, 0.887023310000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.440096470000000, 0.402352700000000, 0.887023310000000 ] mass: 40.078000 - symbol: Si # 17 coordinates: [ 0.004448420000000, 0.790937150000000, 0.519973570000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.504448420000000, 0.790937150000000, 0.980026430000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.651824030000000, 0.041179870000000, 0.169874270000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.464733340000000, 0.345070340000000, 0.243049230000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.348175970000000, 0.958820130000000, 0.830125730000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.275711770000000, 0.650211600000000, 0.899243870000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.728402620000000, 0.273954600000000, 0.835473340000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.995551580000000, 0.290937150000000, 0.980026430000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.004448420000000, 0.709062850000000, 0.019973570000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.964733340000000, 0.154929660000000, 0.756950770000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.504448420000000, 0.709062850000000, 0.480026430000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.964733340000000, 0.345070340000000, 0.256950770000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.495551580000000, 0.290937150000000, 0.519973570000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.724288230000000, 0.349788400000000, 0.100756130000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.348175970000000, 0.541179870000000, 0.330125730000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.651824030000000, 0.458820130000000, 0.669874270000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.271597380000000, 0.773954600000000, 0.664526660000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.775711770000000, 0.849788400000000, 0.100756130000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.728402620000000, 0.226045400000000, 0.335473340000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.224288230000000, 0.150211600000000, 0.899243870000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.151824030000000, 0.458820130000000, 0.830125730000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.771597380000000, 0.773954600000000, 0.835473340000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.224288230000000, 0.349788400000000, 0.399243870000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.271597380000000, 0.726045400000000, 0.164526660000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.464733340000000, 0.154929660000000, 0.743049230000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.771597380000000, 0.726045400000000, 0.335473340000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.848175970000000, 0.958820130000000, 0.669874270000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.848175970000000, 0.541179870000000, 0.169874270000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.035266660000000, 0.845070340000000, 0.243049230000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.275711770000000, 0.849788400000000, 0.399243870000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.151824030000000, 0.041179870000000, 0.330125730000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.228402620000000, 0.226045400000000, 0.164526660000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.535266660000000, 0.654929660000000, 0.756950770000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.775711770000000, 0.650211600000000, 0.600756130000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.228402620000000, 0.273954600000000, 0.664526660000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.724288230000000, 0.150211600000000, 0.600756130000000 ] mass: 28.085500 - symbol: Si # 53 coordinates: [ 0.495551580000000, 0.209062850000000, 0.019973570000000 ] mass: 28.085500 - symbol: Si # 54 coordinates: [ 0.535266660000000, 0.845070340000000, 0.256950770000000 ] mass: 28.085500 - symbol: Si # 55 coordinates: [ 0.995551580000000, 0.209062850000000, 0.480026430000000 ] mass: 28.085500 - symbol: Si # 56 coordinates: [ 0.035266660000000, 0.654929660000000, 0.743049230000000 ] mass: 28.085500 - symbol: N # 57 coordinates: [ 0.041248160000000, 0.097262500000000, 0.433086780000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.246970110000000, 0.618370060000000, 0.239742440000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.055886170000000, 0.532079000000000, 0.728917220000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.608197830000000, 0.702400990000000, 0.617186900000000 ] mass: 14.006700 - symbol: N # 61 coordinates: [ 0.770305080000000, 0.973269560000000, 0.078278480000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.391802170000000, 0.202400990000000, 0.882813100000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.857048040000000, 0.817694560000000, 0.246228020000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.388032640000000, 0.279173830000000, 0.119447100000000 ] mass: 14.006700 - symbol: N # 65 coordinates: [ 0.729694920000000, 0.026730440000000, 0.578278480000000 ] mass: 14.006700 - symbol: N # 66 coordinates: [ 0.753029890000000, 0.381629940000000, 0.760257560000000 ] mass: 14.006700 - symbol: N # 67 coordinates: [ 0.041248160000000, 0.402737500000000, 0.933086780000000 ] mass: 14.006700 - symbol: N # 68 coordinates: [ 0.388032640000000, 0.220826170000000, 0.619447100000000 ] mass: 14.006700 - symbol: N # 69 coordinates: [ 0.958751840000000, 0.902737500000000, 0.566913220000000 ] mass: 14.006700 - symbol: N # 70 coordinates: [ 0.142951960000000, 0.317694560000000, 0.253771980000000 ] mass: 14.006700 - symbol: N # 71 coordinates: [ 0.108197830000000, 0.702400990000000, 0.882813100000000 ] mass: 14.006700 - symbol: N # 72 coordinates: [ 0.888032640000000, 0.279173830000000, 0.380552900000000 ] mass: 14.006700 - symbol: N # 73 coordinates: [ 0.541248160000000, 0.402737500000000, 0.566913220000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.753029890000000, 0.118370060000000, 0.260257560000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.541248160000000, 0.097262500000000, 0.066913220000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.142951960000000, 0.182305440000000, 0.753771980000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.229694920000000, 0.473269560000000, 0.421721520000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.555886170000000, 0.967921000000000, 0.271082780000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.391802170000000, 0.297599010000000, 0.382813100000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.368504510000000, 0.790940770000000, 0.522601960000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.891802170000000, 0.297599010000000, 0.117186900000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.944113830000000, 0.032079000000000, 0.771082780000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.944113830000000, 0.467921000000000, 0.271082780000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.444113830000000, 0.032079000000000, 0.728917220000000 ] mass: 14.006700 - symbol: N # 85 coordinates: [ 0.458751840000000, 0.902737500000000, 0.933086780000000 ] mass: 14.006700 - symbol: N # 86 coordinates: [ 0.229694920000000, 0.026730440000000, 0.921721520000000 ] mass: 14.006700 - symbol: N # 87 coordinates: [ 0.055886170000000, 0.967921000000000, 0.228917220000000 ] mass: 14.006700 - symbol: N # 88 coordinates: [ 0.270305080000000, 0.973269560000000, 0.421721520000000 ] mass: 14.006700 - symbol: N # 89 coordinates: [ 0.857048040000000, 0.682305440000000, 0.746228020000000 ] mass: 14.006700 - symbol: N # 90 coordinates: [ 0.444113830000000, 0.467921000000000, 0.228917220000000 ] mass: 14.006700 - symbol: N # 91 coordinates: [ 0.555886170000000, 0.532079000000000, 0.771082780000000 ] mass: 14.006700 - symbol: N # 92 coordinates: [ 0.611967360000000, 0.720826170000000, 0.880552900000000 ] mass: 14.006700 - symbol: N # 93 coordinates: [ 0.368504510000000, 0.709059230000000, 0.022601960000000 ] mass: 14.006700 - symbol: N # 94 coordinates: [ 0.770305080000000, 0.526730440000000, 0.578278480000000 ] mass: 14.006700 - symbol: N # 95 coordinates: [ 0.131495490000000, 0.290940770000000, 0.522601960000000 ] mass: 14.006700 - symbol: N # 96 coordinates: [ 0.888032640000000, 0.220826170000000, 0.880552900000000 ] mass: 14.006700 - symbol: N # 97 coordinates: [ 0.357048040000000, 0.817694560000000, 0.253771980000000 ] mass: 14.006700 - symbol: N # 98 coordinates: [ 0.611967360000000, 0.779173830000000, 0.380552900000000 ] mass: 14.006700 - symbol: N # 99 coordinates: [ 0.642951960000000, 0.182305440000000, 0.746228020000000 ] mass: 14.006700 - symbol: N # 100 coordinates: [ 0.631495490000000, 0.209059230000000, 0.477398040000000 ] mass: 14.006700 - symbol: N # 101 coordinates: [ 0.746970110000000, 0.881629940000000, 0.760257560000000 ] mass: 14.006700 - symbol: N # 102 coordinates: [ 0.729694920000000, 0.473269560000000, 0.078278480000000 ] mass: 14.006700 - symbol: N # 103 coordinates: [ 0.868504510000000, 0.709059230000000, 0.477398040000000 ] mass: 14.006700 - symbol: N # 104 coordinates: [ 0.253029890000000, 0.381629940000000, 0.739742440000000 ] mass: 14.006700 - symbol: N # 105 coordinates: [ 0.458751840000000, 0.597262500000000, 0.433086780000000 ] mass: 14.006700 - symbol: N # 106 coordinates: [ 0.111967360000000, 0.720826170000000, 0.619447100000000 ] mass: 14.006700 - symbol: N # 107 coordinates: [ 0.270305080000000, 0.526730440000000, 0.921721520000000 ] mass: 14.006700 - symbol: N # 108 coordinates: [ 0.357048040000000, 0.682305440000000, 0.753771980000000 ] mass: 14.006700 - symbol: N # 109 coordinates: [ 0.631495490000000, 0.290940770000000, 0.977398040000000 ] mass: 14.006700 - symbol: N # 110 coordinates: [ 0.246970110000000, 0.881629940000000, 0.739742440000000 ] mass: 14.006700 - symbol: N # 111 coordinates: [ 0.608197830000000, 0.797599010000000, 0.117186900000000 ] mass: 14.006700 - symbol: N # 112 coordinates: [ 0.868504510000000, 0.790940770000000, 0.977398040000000 ] mass: 14.006700 - symbol: N # 113 coordinates: [ 0.131495490000000, 0.209059230000000, 0.022601960000000 ] mass: 14.006700 - symbol: N # 114 coordinates: [ 0.253029890000000, 0.118370060000000, 0.239742440000000 ] mass: 14.006700 - symbol: N # 115 coordinates: [ 0.642951960000000, 0.317694560000000, 0.246228020000000 ] mass: 14.006700 - symbol: N # 116 coordinates: [ 0.111967360000000, 0.779173830000000, 0.119447100000000 ] mass: 14.006700 - symbol: N # 117 coordinates: [ 0.108197830000000, 0.797599010000000, 0.382813100000000 ] mass: 14.006700 - symbol: N # 118 coordinates: [ 0.891802170000000, 0.202400990000000, 0.617186900000000 ] mass: 14.006700 - symbol: N # 119 coordinates: [ 0.958751840000000, 0.597262500000000, 0.066913220000000 ] mass: 14.006700 - symbol: N # 120 coordinates: [ 0.746970110000000, 0.618370060000000, 0.260257560000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.103674123970940, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073442139174687, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094612345225817 ] # c*unit_cell: lattice: - [ 9.645608390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.616161119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.569445220000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.345456890000000, 0.514797260000000, 0.614118200000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.559903530000000, 0.902352700000000, 0.612976690000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.059903530000000, 0.597647300000000, 0.387023310000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.654543110000000, 0.014797260000000, 0.885881800000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.940096470000000, 0.097647300000000, 0.112976690000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.559903530000000, 0.597647300000000, 0.112976690000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.154543110000000, 0.485202740000000, 0.114118200000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.845456890000000, 0.514797260000000, 0.885881800000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.154543110000000, 0.014797260000000, 0.614118200000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.940096470000000, 0.402352700000000, 0.612976690000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.345456890000000, 0.985202740000000, 0.114118200000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.845456890000000, 0.985202740000000, 0.385881800000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.654543110000000, 0.485202740000000, 0.385881800000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.440096470000000, 0.097647300000000, 0.387023310000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.059903530000000, 0.902352700000000, 0.887023310000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.440096470000000, 0.402352700000000, 0.887023310000000 ] mass: 40.078000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.004448420000000, 0.790937150000000, 0.519973570000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.504448420000000, 0.790937150000000, 0.980026430000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.651824030000000, 0.041179870000000, 0.169874270000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.464733340000000, 0.345070340000000, 0.243049230000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.348175970000000, 0.958820130000000, 0.830125730000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.275711770000000, 0.650211600000000, 0.899243870000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.728402620000000, 0.273954600000000, 0.835473340000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.995551580000000, 0.290937150000000, 0.980026430000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.004448420000000, 0.709062850000000, 0.019973570000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.964733340000000, 0.154929660000000, 0.756950770000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.504448420000000, 0.709062850000000, 0.480026430000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.964733340000000, 0.345070340000000, 0.256950770000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.495551580000000, 0.290937150000000, 0.519973570000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.724288230000000, 0.349788400000000, 0.100756130000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.348175970000000, 0.541179870000000, 0.330125730000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.651824030000000, 0.458820130000000, 0.669874270000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.271597380000000, 0.773954600000000, 0.664526660000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.775711770000000, 0.849788400000000, 0.100756130000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.728402620000000, 0.226045400000000, 0.335473340000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.224288230000000, 0.150211600000000, 0.899243870000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.151824030000000, 0.458820130000000, 0.830125730000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.771597380000000, 0.773954600000000, 0.835473340000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.224288230000000, 0.349788400000000, 0.399243870000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.271597380000000, 0.726045400000000, 0.164526660000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.464733340000000, 0.154929660000000, 0.743049230000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.771597380000000, 0.726045400000000, 0.335473340000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.848175970000000, 0.958820130000000, 0.669874270000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.848175970000000, 0.541179870000000, 0.169874270000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.035266660000000, 0.845070340000000, 0.243049230000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.275711770000000, 0.849788400000000, 0.399243870000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.151824030000000, 0.041179870000000, 0.330125730000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.228402620000000, 0.226045400000000, 0.164526660000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.535266660000000, 0.654929660000000, 0.756950770000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.775711770000000, 0.650211600000000, 0.600756130000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.228402620000000, 0.273954600000000, 0.664526660000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.724288230000000, 0.150211600000000, 0.600756130000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.495551580000000, 0.209062850000000, 0.019973570000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.535266660000000, 0.845070340000000, 0.256950770000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.995551580000000, 0.209062850000000, 0.480026430000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.035266660000000, 0.654929660000000, 0.743049230000000 ] mass: 28.085500 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.041248160000000, 0.097262500000000, 0.433086780000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.246970110000000, 0.618370060000000, 0.239742440000000 ] mass: 14.006700 reduced_to: 58 - 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