# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51b0663f-3855-42c0-82e1-6bd7ce673d86/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 Na5Li3(TiS4)2 / C2/c (15) / materials id 554395](https://mdr.nims.go.jp/datasets/b8bf51db-4d91-4ac4-8c91-dc46fcf4dc78) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.735559535000000, -4.807416680000000, 0.015357340000000 ] # a - [ 8.735559535000000, 4.807416680000000, 0.015357340000000 ] # b - [ -8.239335230000000, 0.000000000000000, 8.683009480000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.611355070000000, 0.585993310000000, 0.732367720000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.006814250000000, 0.993185750000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.097828630000000, 0.604774150000000, 0.480029260000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.902171370000000, 0.395225850000000, 0.519970740000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.388644930000000, 0.414006690000000, 0.267632280000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.993185750000000, 0.006814250000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.604774150000000, 0.097828630000000, 0.980029260000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.395225850000000, 0.902171370000000, 0.019970740000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.585993310000000, 0.611355070000000, 0.232367720000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.414006690000000, 0.388644930000000, 0.767632280000000 ] mass: 22.989769 - symbol: Li # 11 coordinates: [ 0.190930730000000, 0.192733730000000, 0.759224480000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.807266270000000, 0.809069270000000, 0.740775520000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.192733730000000, 0.190930730000000, 0.259224480000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.809069270000000, 0.807266270000000, 0.240775520000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.681549400000000, 0.150641880000000, 0.467916480000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.318450600000000, 0.849358120000000, 0.532083520000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.150641880000000, 0.681549400000000, 0.967916480000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.849358120000000, 0.318450600000000, 0.032083520000000 ] mass: 47.867000 - symbol: S # 21 coordinates: [ 0.684234240000000, 0.575057160000000, 0.007904960000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.290311780000000, 0.882645440000000, 0.179620320000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.315765760000000, 0.424942840000000, 0.992095040000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.118094340000000, 0.241820660000000, 0.051607720000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.332835530000000, 0.894384090000000, 0.748666050000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.424942840000000, 0.315765760000000, 0.492095040000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.881905660000000, 0.758179340000000, 0.948392280000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.117354560000000, 0.709688220000000, 0.320379680000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.105615910000000, 0.667164470000000, 0.751333950000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.894384090000000, 0.332835530000000, 0.248666050000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.241820660000000, 0.118094340000000, 0.551607720000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.758179340000000, 0.881905660000000, 0.448392280000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.709688220000000, 0.117354560000000, 0.820379680000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.882645440000000, 0.290311780000000, 0.679620320000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.575057160000000, 0.684234240000000, 0.507904960000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.667164470000000, 0.105615910000000, 0.251333950000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.057141994046505, -0.104005962720086, 0.054222219351972 ] # a* - [ 0.057141994046505, 0.104005962720086, 0.054222219351972 ] # b* - [ -0.000202130156110, 0.000000000000000, 0.114975641128024 ] # c*unit_cell: lattice: - [ 17.471119070000000, 0.000000000000000, 0.030714680000000 ] # a - [ 0.000000000000000, 9.614833360000000, 0.000000000000000 ] # b - [ -8.239335230000000, 0.000000000000000, 8.683009480000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.598674190000000, 0.987319120000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.493185750000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.351301390000000, 0.253472760000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.648698610000000, 0.746527240000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.401325810000000, 0.012680880000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.506814250000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.851301390000000, 0.246527240000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.148698610000000, 0.753472760000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.598674190000000, 0.012680880000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.401325810000000, 0.987319120000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.098674190000000, 0.487319120000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.993185750000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.851301390000000, 0.753472760000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.148698610000000, 0.246527240000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.901325810000000, 0.512680880000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.006814250000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 17 coordinates: [ 0.351301390000000, 0.746527240000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 18 coordinates: [ 0.648698610000000, 0.253472760000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 19 coordinates: [ 0.098674190000000, 0.512680880000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 20 coordinates: [ 0.901325810000000, 0.487319120000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 10 - symbol: Li # 21 coordinates: [ 0.691832230000000, 0.500901500000000, 0.759224480000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.808167770000000, 0.000901500000000, 0.740775520000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.191832230000000, 0.999098500000000, 0.259224480000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.308167770000000, 0.499098500000000, 0.240775520000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.191832230000000, 0.000901500000000, 0.759224480000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 28 coordinates: [ 0.308167770000000, 0.500901500000000, 0.740775520000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 29 coordinates: [ 0.691832230000000, 0.499098500000000, 0.259224480000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.808167770000000, 0.999098500000000, 0.240775520000000 ] mass: 6.941000 reduced_to: 26 - symbol: Ti # 33 coordinates: [ 0.416095640000000, 0.734546240000000, 0.467916480000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.583904360000000, 0.265453760000000, 0.532083520000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.916095640000000, 0.765453760000000, 0.967916480000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.083904360000000, 0.234546240000000, 0.032083520000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.916095640000000, 0.234546240000000, 0.467916480000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 38 coordinates: [ 0.083904360000000, 0.765453760000000, 0.532083520000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 39 coordinates: [ 0.416095640000000, 0.265453760000000, 0.967916480000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 40 coordinates: [ 0.583904360000000, 0.734546240000000, 0.032083520000000 ] mass: 47.867000 reduced_to: 36 - symbol: S # 41 coordinates: [ 0.129645700000000, 0.445411460000000, 0.007904960000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.586478610000000, 0.296166830000000, 0.179620320000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.870354300000000, 0.554588540000000, 0.992095040000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.179957500000000, 0.061863160000000, 0.051607720000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.613609810000000, 0.280774280000000, 0.748666050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.370354300000000, 0.945411460000000, 0.492095040000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.820042500000000, 0.938136840000000, 0.948392280000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.413521390000000, 0.296166830000000, 0.320379680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.386390190000000, 0.280774280000000, 0.751333950000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.613609810000000, 0.719225720000000, 0.248666050000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.679957500000000, 0.438136840000000, 0.551607720000000 ] mass: 32.065000 reduced_to: 51 - 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symbol: S # 61 coordinates: [ 0.113609810000000, 0.780774280000000, 0.748666050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.870354300000000, 0.445411460000000, 0.492095040000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.320042500000000, 0.438136840000000, 0.948392280000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.913521390000000, 0.796166830000000, 0.320379680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 65 coordinates: [ 0.886390190000000, 0.780774280000000, 0.751333950000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.113609810000000, 0.219225720000000, 0.248666050000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 67 coordinates: [ 0.179957500000000, 0.938136840000000, 0.551607720000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 68 coordinates: [ 0.820042500000000, 0.061863160000000, 0.448392280000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 69 coordinates: [ 0.913521390000000, 0.203833170000000, 0.820379680000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 70 coordinates: [ 0.086478610000000, 0.203833170000000, 0.679620320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 71 coordinates: [ 0.129645700000000, 0.554588540000000, 0.507904960000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.886390190000000, 0.219225720000000, 0.251333950000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 17.471119070000000, 0.000000000000000, 0.030714680000000 ] # a - [ 0.000000000000000, 19.229666720000001, 0.000000000000000 ] # b - [ -8.239335230000000, 0.000000000000000, 8.683009480000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.598674190000000, 0.493659560000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.598674190000000, 0.993659560000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.246592875000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.746592875000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.351301390000000, 0.126736380000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.351301390000000, 0.626736380000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.648698610000000, 0.373263620000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.648698610000000, 0.873263620000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.401325810000000, 0.006340440000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.401325810000000, 0.506340440000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.253407125000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.753407125000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.851301390000000, 0.123263620000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.851301390000000, 0.623263620000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.148698610000000, 0.376736380000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.148698610000000, 0.876736380000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.598674190000000, 0.006340440000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.598674190000000, 0.506340440000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.401325810000000, 0.493659560000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.401325810000000, 0.993659560000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.098674190000000, 0.243659560000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.098674190000000, 0.743659560000000, 0.732367720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.496592875000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.996592875000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 25 coordinates: [ 0.851301390000000, 0.376736380000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 26 coordinates: [ 0.851301390000000, 0.876736380000000, 0.480029260000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 27 coordinates: [ 0.148698610000000, 0.123263620000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 28 coordinates: [ 0.148698610000000, 0.623263620000000, 0.519970740000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 29 coordinates: [ 0.901325810000000, 0.256340440000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.901325810000000, 0.756340440000000, 0.267632280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.003407125000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 32 coordinates: [ 0.000000000000000, 0.503407125000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 33 coordinates: [ 0.351301390000000, 0.373263620000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 34 coordinates: [ 0.351301390000000, 0.873263620000000, 0.980029260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 35 coordinates: [ 0.648698610000000, 0.126736380000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 36 coordinates: [ 0.648698610000000, 0.626736380000000, 0.019970740000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 37 coordinates: [ 0.098674190000000, 0.256340440000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 38 coordinates: [ 0.098674190000000, 0.756340440000000, 0.232367720000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 39 coordinates: [ 0.901325810000000, 0.243659560000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 40 coordinates: [ 0.901325810000000, 0.743659560000000, 0.767632280000000 ] mass: 22.989769 reduced_to: 19 - symbol: Li # 41 coordinates: [ 0.691832230000000, 0.250450750000000, 0.759224480000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.691832230000000, 0.750450750000000, 0.759224480000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.808167770000000, 0.000450750000000, 0.740775520000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.808167770000000, 0.500450750000000, 0.740775520000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.191832230000000, 0.499549250000000, 0.259224480000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.191832230000000, 0.999549250000000, 0.259224480000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 49 - 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