# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/93e63d8b-51b9-43cf-b50a-ffcf3c6700c8/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 [First-principles lattice thermal conductivity calculation for CsMgCl3 / P6_3/mmc (194) / materials id 23004](https://mdr.nims.go.jp/datasets/4e4b6c16-d121-43ae-97b9-624979b6c7ab) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.199645617763331, 0.000000000000000, 0.000000000000000 ] # a - [ -3.599822808881666, 6.235076003228353, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.147624349999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Cl # 3 coordinates: [ 0.157391052463498, 0.314782104926997, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.685217895073003, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.842608947536502, 0.685217895073003, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.157391052463498, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.842608947536502, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.314782104926997, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.138895725302472, 0.080191484392670, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.160382968785341, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162664460784758 ] # c*unit_cell: lattice: - [ 7.199645617763331, 0.000000000000000, 0.000000000000000 ] # a - [ -3.599822808881666, 6.235076003228353, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.147624349999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.157391052463498, 0.314782104926997, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.685217895073003, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.842608947536502, 0.685217895073003, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.157391052463498, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.842608947536502, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.314782104926997, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 14.399291235526661, 0.000000000000000, 0.000000000000000 ] # a - [ -7.199645617763332, 12.470152006456706, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.442873049999996 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Cl # 25 coordinates: [ 0.078695526231749, 0.157391052463498, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.578695526231749, 0.157391052463498, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.078695526231749, 0.657391052463498, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.578695526231749, 0.657391052463498, 0.083333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.078695526231749, 0.157391052463498, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.578695526231749, 0.157391052463498, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.078695526231749, 0.657391052463498, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.578695526231749, 0.657391052463498, 0.416666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.078695526231749, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.578695526231749, 0.157391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 35 coordinates: [ 0.078695526231749, 0.657391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 36 coordinates: [ 0.578695526231749, 0.657391052463498, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 37 coordinates: [ 0.342608947536502, 0.421304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.842608947536502, 0.421304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.342608947536502, 0.921304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.842608947536502, 0.921304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.342608947536502, 0.421304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.842608947536502, 0.421304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.342608947536502, 0.921304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 44 coordinates: [ 0.842608947536502, 0.921304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 45 coordinates: [ 0.342608947536502, 0.421304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 46 coordinates: [ 0.842608947536502, 0.421304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 47 coordinates: [ 0.342608947536502, 0.921304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 48 coordinates: [ 0.842608947536502, 0.921304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 49 coordinates: [ 0.421304473768251, 0.342608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.921304473768251, 0.342608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.421304473768251, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.921304473768251, 0.842608947536502, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.421304473768251, 0.342608947536502, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.921304473768251, 0.342608947536502, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.421304473768251, 0.842608947536502, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.921304473768251, 0.842608947536502, 0.583333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.421304473768251, 0.342608947536502, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.921304473768251, 0.342608947536502, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.421304473768251, 0.842608947536502, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.921304473768251, 0.842608947536502, 0.916666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.078695526231749, 0.421304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.578695526231749, 0.421304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.078695526231749, 0.921304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.578695526231749, 0.921304473768251, 0.083333333333333 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.078695526231749, 0.421304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.578695526231749, 0.421304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.078695526231749, 0.921304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 68 coordinates: [ 0.578695526231749, 0.921304473768251, 0.416666666666667 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 69 coordinates: [ 0.078695526231749, 0.421304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 70 coordinates: [ 0.578695526231749, 0.421304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 71 coordinates: [ 0.078695526231749, 0.921304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 72 coordinates: [ 0.578695526231749, 0.921304473768251, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 73 coordinates: [ 0.421304473768251, 0.078695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.921304473768251, 0.078695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.421304473768251, 0.578695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.921304473768251, 0.578695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.421304473768251, 0.078695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.921304473768251, 0.078695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.421304473768251, 0.578695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.921304473768251, 0.578695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.421304473768251, 0.078695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.921304473768251, 0.078695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.421304473768251, 0.578695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.921304473768251, 0.578695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.157391052463498, 0.078695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.657391052463498, 0.078695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.157391052463498, 0.578695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.657391052463498, 0.578695526231749, 0.250000000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.157391052463498, 0.078695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.657391052463498, 0.078695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.157391052463498, 0.578695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 92 coordinates: [ 0.657391052463498, 0.578695526231749, 0.583333333333333 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 93 coordinates: [ 0.157391052463498, 0.078695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 94 coordinates: [ 0.657391052463498, 0.078695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 95 coordinates: [ 0.157391052463498, 0.578695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 96 coordinates: [ 0.657391052463498, 0.578695526231749, 0.916666666666667 ] mass: 35.453000 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.333333333333333, 0.166666666666666, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333333333333, 0.166666666666666, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333333333333, 0.666666666666667, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333333333333, 0.666666666666667, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.166666666666666, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.833333333333333, 0.166666666666666, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333333333333, 0.166666666666666, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333333333333, 0.166666666666666, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.166666666666666, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.166666666666666, 0.833333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.166666666666666, 0.333333333333333, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666666666666, 0.833333333333333, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.666666666666667, 0.833333333333333, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.166666666666666, 0.333333333333333, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.666666666666667, 0.333333333333333, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.166666666666666, 0.833333333333333, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.666666666666667, 0.833333333333333, 0.916666666666667 ] mass: 132.905452 reduced_to: 109nac: born_effective_charge: - # 1 (Mg) - [ 1.776192978000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.776192978000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.344036383999999 ] - # 2 (Mg) - [ 1.776192978000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.776192978000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.344036383999999 ] - # 3 (Cl) - [ -0.898280786380673, 0.000000000000003, 0.000000000000000 ] - [ -0.000000000000000, -1.246352857619328, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.205951066000000 ] - # 4 (Cl) - [ -1.159334839809662, -0.150719628020271, 0.000000000000000 ] - [ -0.150719628020273, -0.985298804190337, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.205951066000000 ] - # 5 (Cl) - [ -0.898280786380673, 0.000000000000003, 0.000000000000000 ] - [ -0.000000000000000, -1.246352857619328, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.205951066000000 ] - # 6 (Cl) - [ -1.159334839809665, 0.150719628020268, 0.000000000000000 ] - [ 0.150719628020273, -0.985298804190335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.205951066000000 ] - # 7 (Cl) - [ -1.159334839809665, 0.150719628020268, 0.000000000000000 ] - [ 0.150719628020273, -0.985298804190335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.205951066000000 ] - # 8 (Cl) - [ -1.159334839809662, -0.150719628020271, 0.000000000000000 ] - [ -0.150719628020273, -0.985298804190337, 0.000000000000000 ] - 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[ 1119, 0 ] - [ 2312, 0 ] - [ 1916, 0 ] - [ 2311, 0 ] - [ 1915, 0 ]