# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53dcca04-700e-49a3-b419-28450aac1c98/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 Na7(Cu6S5)2 / P2/m (10) / materials id 28807](https://mdr.nims.go.jp/datasets/558f0864-140a-424b-b001-5b2f48b1e8f8) ## 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/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.946026880000000, 0.000000000000000, 0.031780890000000 ] # a - [ 0.000000000000000, 3.720603200000000, 0.000000000000000 ] # b - [ -0.072583240000000, 0.000000000000000, 15.978889400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.685065610000000, 0.000000000000000, 0.893885010000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.314934390000000, 0.000000000000000, 0.106114990000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.881348840000000, 0.000000000000000, 0.289947460000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.118651160000000, 0.000000000000000, 0.710052540000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.720158580000000, 0.500000000000000, 0.405582480000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.279841420000000, 0.500000000000000, 0.594417520000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.802398200000000, 0.000000000000000, 0.083375830000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.197601800000000, 0.000000000000000, 0.916624170000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.604929630000000, 0.000000000000000, 0.695825050000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.395070370000000, 0.000000000000000, 0.304174950000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.797969490000000, 0.500000000000000, 0.604448600000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.202030510000000, 0.500000000000000, 0.395551400000000 ] mass: 22.989769 - symbol: S # 15 coordinates: [ 0.422992970000000, 0.000000000000000, 0.645773400000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.577007030000000, 0.000000000000000, 0.354226600000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.630024280000000, 0.500000000000000, 0.561585300000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.369975720000000, 0.500000000000000, 0.438414700000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.555406980000000, 0.500000000000000, 0.824659690000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.444593020000000, 0.500000000000000, 0.175340310000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.244195370000000, 0.500000000000000, 0.768462030000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.755804630000000, 0.500000000000000, 0.231537970000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.373043270000000, 0.000000000000000, 0.942624910000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.626956730000000, 0.000000000000000, 0.057375090000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.023601500000000, 0.500000000000000, 0.343992170000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.976398500000000, 0.500000000000000, 0.656007830000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.847432670000000, 0.000000000000000, 0.470287820000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.152567330000000, 0.000000000000000, 0.529712180000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.969827750000000, 0.000000000000000, 0.135967220000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.030172250000000, 0.000000000000000, 0.864032780000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.227727320000000, 0.000000000000000, 0.264979390000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.772272680000000, 0.000000000000000, 0.735020610000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.825368680000000, 0.500000000000000, 0.944241240000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.174631320000000, 0.500000000000000, 0.055758760000000 ] mass: 32.065000 - symbol: Cu # 35 coordinates: [ 0.490567180000000, 0.500000000000000, 0.580446230000000 ] mass: 63.546000 - symbol: Cu # 36 coordinates: [ 0.509432820000000, 0.500000000000000, 0.419553770000000 ] mass: 63.546000 - symbol: Cu # 37 coordinates: [ 0.412979530000000, 0.000000000000000, 0.501714550000000 ] mass: 63.546000 - symbol: Cu # 38 coordinates: [ 0.587020470000000, 0.000000000000000, 0.498285450000000 ] mass: 63.546000 - symbol: Cu # 39 coordinates: [ 0.446102410000000, 0.500000000000000, 0.732971440000000 ] mass: 63.546000 - symbol: Cu # 40 coordinates: [ 0.553897590000000, 0.500000000000000, 0.267028560000000 ] mass: 63.546000 - symbol: Cu # 41 coordinates: [ 0.325785290000000, 0.000000000000000, 0.753433380000000 ] mass: 63.546000 - symbol: Cu # 42 coordinates: [ 0.674214710000000, 0.000000000000000, 0.246566620000000 ] mass: 63.546000 - symbol: Cu # 43 coordinates: [ 0.350850750000000, 0.500000000000000, 0.865543490000000 ] mass: 63.546000 - symbol: Cu # 44 coordinates: [ 0.649149250000000, 0.500000000000000, 0.134456510000000 ] mass: 63.546000 - symbol: Cu # 45 coordinates: [ 0.474845160000000, 0.000000000000000, 0.846031890000000 ] mass: 63.546000 - symbol: Cu # 46 coordinates: [ 0.525154840000000, 0.000000000000000, 0.153968110000000 ] mass: 63.546000 - symbol: Cu # 47 coordinates: [ 0.927871130000000, 0.500000000000000, 0.449630510000000 ] mass: 63.546000 - symbol: Cu # 48 coordinates: [ 0.072128870000000, 0.500000000000000, 0.550369490000000 ] mass: 63.546000 - symbol: Cu # 49 coordinates: [ 0.046068820000000, 0.000000000000000, 0.434366370000000 ] mass: 63.546000 - symbol: Cu # 50 coordinates: [ 0.953931180000000, 0.000000000000000, 0.565633630000000 ] mass: 63.546000 - symbol: Cu # 51 coordinates: [ 0.017064940000000, 0.500000000000000, 0.195597640000000 ] mass: 63.546000 - symbol: Cu # 52 coordinates: [ 0.982935060000000, 0.500000000000000, 0.804402360000000 ] mass: 63.546000 - symbol: Cu # 53 coordinates: [ 0.087890970000000, 0.000000000000000, 0.278806810000000 ] mass: 63.546000 - symbol: Cu # 54 coordinates: [ 0.912109030000000, 0.000000000000000, 0.721193190000000 ] mass: 63.546000 - symbol: Cu # 55 coordinates: [ 0.186478920000000, 0.500000000000000, 0.197159180000000 ] mass: 63.546000 - symbol: Cu # 56 coordinates: [ 0.813521080000000, 0.500000000000000, 0.802840820000000 ] mass: 63.546000 - symbol: Cu # 57 coordinates: [ 0.111184390000000, 0.000000000000000, 0.111020950000000 ] mass: 63.546000 - symbol: Cu # 58 coordinates: [ 0.888815610000000, 0.000000000000000, 0.888979050000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.062710978376124, 0.000000000000000, 0.000284861224092 ] # a* - [ 0.000000000000000, 0.268773622513683, 0.000000000000000 ] # b* - [ -0.000124727736432, 0.000000000000000, 0.062582005659090 ] # c*unit_cell: lattice: - [ 15.946026880000000, 0.000000000000000, 0.031780890000000 ] # a - [ 0.000000000000000, 3.720603200000000, 0.000000000000000 ] # b - [ -0.072583240000000, 0.000000000000000, 15.978889400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.685065610000000, 0.000000000000000, 0.893885010000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.314934390000000, 0.000000000000000, 0.106114990000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.881348840000000, 0.000000000000000, 0.289947460000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.118651160000000, 0.000000000000000, 0.710052540000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.720158580000000, 0.500000000000000, 0.405582480000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.279841420000000, 0.500000000000000, 0.594417520000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.802398200000000, 0.000000000000000, 0.083375830000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.197601800000000, 0.000000000000000, 0.916624170000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.604929630000000, 0.000000000000000, 0.695825050000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.395070370000000, 0.000000000000000, 0.304174950000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.797969490000000, 0.500000000000000, 0.604448600000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.202030510000000, 0.500000000000000, 0.395551400000000 ] mass: 22.989769 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.422992970000000, 0.000000000000000, 0.645773400000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.577007030000000, 0.000000000000000, 0.354226600000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.630024280000000, 0.500000000000000, 0.561585300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.369975720000000, 0.500000000000000, 0.438414700000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.555406980000000, 0.500000000000000, 0.824659690000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.444593020000000, 0.500000000000000, 0.175340310000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.244195370000000, 0.500000000000000, 0.768462030000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.755804630000000, 0.500000000000000, 0.231537970000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.373043270000000, 0.000000000000000, 0.942624910000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.626956730000000, 0.000000000000000, 0.057375090000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.023601500000000, 0.500000000000000, 0.343992170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.976398500000000, 0.500000000000000, 0.656007830000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.847432670000000, 0.000000000000000, 0.470287820000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.152567330000000, 0.000000000000000, 0.529712180000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.969827750000000, 0.000000000000000, 0.135967220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.030172250000000, 0.000000000000000, 0.864032780000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.227727320000000, 0.000000000000000, 0.264979390000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.772272680000000, 0.000000000000000, 0.735020610000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.825368680000000, 0.500000000000000, 0.944241240000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.174631320000000, 0.500000000000000, 0.055758760000000 ] mass: 32.065000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.490567180000000, 0.500000000000000, 0.580446230000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.509432820000000, 0.500000000000000, 0.419553770000000 ] mass: 63.546000 reduced_to: 36 - symbol: Cu # 37 coordinates: [ 0.412979530000000, 0.000000000000000, 0.501714550000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.587020470000000, 0.000000000000000, 0.498285450000000 ] mass: 63.546000 reduced_to: 38 - symbol: Cu # 39 coordinates: [ 0.446102410000000, 0.500000000000000, 0.732971440000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.553897590000000, 0.500000000000000, 0.267028560000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.325785290000000, 0.000000000000000, 0.753433380000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.674214710000000, 0.000000000000000, 0.246566620000000 ] mass: 63.546000 reduced_to: 42 - symbol: Cu # 43 coordinates: [ 0.350850750000000, 0.500000000000000, 0.865543490000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.649149250000000, 0.500000000000000, 0.134456510000000 ] mass: 63.546000 reduced_to: 44 - symbol: Cu # 45 coordinates: [ 0.474845160000000, 0.000000000000000, 0.846031890000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.525154840000000, 0.000000000000000, 0.153968110000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.927871130000000, 0.500000000000000, 0.449630510000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.072128870000000, 0.500000000000000, 0.550369490000000 ] mass: 63.546000 reduced_to: 48 - symbol: Cu # 49 coordinates: [ 0.046068820000000, 0.000000000000000, 0.434366370000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.953931180000000, 0.000000000000000, 0.565633630000000 ] mass: 63.546000 reduced_to: 50 - symbol: Cu # 51 coordinates: [ 0.017064940000000, 0.500000000000000, 0.195597640000000 ] mass: 63.546000 reduced_to: 51 - symbol: Cu # 52 coordinates: [ 0.982935060000000, 0.500000000000000, 0.804402360000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 53 coordinates: [ 0.087890970000000, 0.000000000000000, 0.278806810000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.912109030000000, 0.000000000000000, 0.721193190000000 ] mass: 63.546000 reduced_to: 54 - symbol: Cu # 55 coordinates: [ 0.186478920000000, 0.500000000000000, 0.197159180000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.813521080000000, 0.500000000000000, 0.802840820000000 ] mass: 63.546000 reduced_to: 56 - symbol: Cu # 57 coordinates: [ 0.111184390000000, 0.000000000000000, 0.111020950000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.888815610000000, 0.000000000000000, 0.888979050000000 ] mass: 63.546000 reduced_to: 58supercell: lattice: - [ 15.946026880000000, 0.000000000000000, 0.031780890000000 ] # a - [ 0.000000000000000, 7.441206400000000, 0.000000000000000 ] # b - [ -0.072583240000000, 0.000000000000000, 15.978889400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.685065610000000, 0.000000000000000, 0.893885010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.685065610000000, 0.500000000000000, 0.893885010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.314934390000000, 0.000000000000000, 0.106114990000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.314934390000000, 0.500000000000000, 0.106114990000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.881348840000000, 0.000000000000000, 0.289947460000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.881348840000000, 0.500000000000000, 0.289947460000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.118651160000000, 0.000000000000000, 0.710052540000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.118651160000000, 0.500000000000000, 0.710052540000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.720158580000000, 0.250000000000000, 0.405582480000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.720158580000000, 0.750000000000000, 0.405582480000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.279841420000000, 0.250000000000000, 0.594417520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.279841420000000, 0.750000000000000, 0.594417520000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.802398200000000, 0.000000000000000, 0.083375830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.802398200000000, 0.500000000000000, 0.083375830000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.197601800000000, 0.000000000000000, 0.916624170000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.197601800000000, 0.500000000000000, 0.916624170000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.604929630000000, 0.000000000000000, 0.695825050000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.604929630000000, 0.500000000000000, 0.695825050000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.395070370000000, 0.000000000000000, 0.304174950000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.395070370000000, 0.500000000000000, 0.304174950000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.797969490000000, 0.250000000000000, 0.604448600000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.797969490000000, 0.750000000000000, 0.604448600000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.202030510000000, 0.250000000000000, 0.395551400000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.202030510000000, 0.750000000000000, 0.395551400000000 ] mass: 22.989769 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.422992970000000, 0.000000000000000, 0.645773400000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.422992970000000, 0.500000000000000, 0.645773400000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.577007030000000, 0.000000000000000, 0.354226600000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.577007030000000, 0.500000000000000, 0.354226600000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.630024280000000, 0.250000000000000, 0.561585300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.630024280000000, 0.750000000000000, 0.561585300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.369975720000000, 0.250000000000000, 0.438414700000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.369975720000000, 0.750000000000000, 0.438414700000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.555406980000000, 0.250000000000000, 0.824659690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.555406980000000, 0.750000000000000, 0.824659690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.444593020000000, 0.250000000000000, 0.175340310000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.444593020000000, 0.750000000000000, 0.175340310000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.244195370000000, 0.250000000000000, 0.768462030000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.244195370000000, 0.750000000000000, 0.768462030000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.755804630000000, 0.250000000000000, 0.231537970000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.755804630000000, 0.750000000000000, 0.231537970000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.373043270000000, 0.000000000000000, 0.942624910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.373043270000000, 0.500000000000000, 0.942624910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.626956730000000, 0.000000000000000, 0.057375090000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.626956730000000, 0.500000000000000, 0.057375090000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.023601500000000, 0.250000000000000, 0.343992170000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.023601500000000, 0.750000000000000, 0.343992170000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.976398500000000, 0.250000000000000, 0.656007830000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.976398500000000, 0.750000000000000, 0.656007830000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.847432670000000, 0.000000000000000, 0.470287820000000 ] mass: 32.065000 reduced_to: 53 - 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