# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3befa96c-f53a-4e90-b737-47a7fe11845e/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 LiCuS / Pbcn (60) / materials id 766467](https://mdr.nims.go.jp/datasets/ec62b05f-c650-4786-99df-18a340aa6e35) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.100298360000000, 0.000000000000000, 0.000000650000000 ] # a - [ 0.000000000000000, 5.180350490000000, 0.000000000000000 ] # b - [ 0.000000860000000, 0.000000000000000, 15.549971080000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.921605950000000, 0.250002600000000, 0.166690860000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.921605950000000, 0.749997400000000, 0.666690860000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.921613570000000, 0.750000680000000, 0.333369950000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.921613570000000, 0.249999320000000, 0.833369950000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.921609830000000, 0.750007790000000, 0.000014000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.921609830000000, 0.249992210000000, 0.500014000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.578390150000000, 0.250007870000000, 0.000014020000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.578390150000000, 0.749992130000000, 0.500014020000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.578386410000000, 0.250000770000000, 0.333369960000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.578386410000000, 0.749999230000000, 0.833369960000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.578394040000000, 0.750002580000000, 0.166690880000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.578394040000000, 0.249997420000000, 0.666690880000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.421605960000000, 0.249997420000000, 0.833309120000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.421605960000000, 0.750002580000000, 0.333309120000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.421613590000000, 0.250000770000000, 0.166630040000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.421613590000000, 0.749999230000000, 0.666630040000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.421609850000000, 0.749992130000000, 0.999985980000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.421609850000000, 0.250007870000000, 0.499985980000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.078390170000000, 0.750007790000000, 0.499986000000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.078390170000000, 0.249992210000000, 0.999986000000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.078386430000000, 0.249999320000000, 0.666630050000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.078386430000000, 0.750000680000000, 0.166630050000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.078394050000000, 0.250002600000000, 0.333309140000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.078394050000000, 0.749997400000000, 0.833309140000000 ] mass: 6.941000 - symbol: Cu # 25 coordinates: [ 0.750000900000000, 0.499992550000000, 0.083381710000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.750000900000000, 0.500007450000000, 0.583381710000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.750000710000000, 0.499995840000000, 0.750057560000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.750000710000000, 0.500004160000000, 0.250057560000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.749996140000000, 0.999995870000000, 0.416723850000000 ] mass: 63.546000 - symbol: Cu # 30 coordinates: [ 0.749996140000000, 0.000004130000000, 0.916723850000000 ] mass: 63.546000 - symbol: Cu # 31 coordinates: [ 0.750003870000000, 0.499995870000000, 0.416723870000000 ] mass: 63.546000 - symbol: Cu # 32 coordinates: [ 0.750003870000000, 0.500004130000000, 0.916723870000000 ] mass: 63.546000 - symbol: Cu # 33 coordinates: [ 0.749999300000000, 0.000004140000000, 0.250057540000000 ] mass: 63.546000 - symbol: Cu # 34 coordinates: [ 0.749999300000000, 0.999995860000000, 0.750057540000000 ] mass: 63.546000 - symbol: Cu # 35 coordinates: [ 0.749999100000000, 0.999992560000000, 0.083381670000000 ] mass: 63.546000 - symbol: Cu # 36 coordinates: [ 0.749999100000000, 0.000007440000000, 0.583381670000000 ] mass: 63.546000 - symbol: Cu # 37 coordinates: [ 0.250000900000000, 0.000007440000000, 0.916618330000000 ] mass: 63.546000 - symbol: Cu # 38 coordinates: [ 0.250000900000000, 0.999992560000000, 0.416618330000000 ] mass: 63.546000 - symbol: Cu # 39 coordinates: [ 0.250000700000000, 0.999995860000000, 0.749942460000000 ] mass: 63.546000 - symbol: Cu # 40 coordinates: [ 0.250000700000000, 0.000004140000000, 0.249942460000000 ] mass: 63.546000 - symbol: Cu # 41 coordinates: [ 0.249996130000000, 0.499995870000000, 0.083276130000000 ] mass: 63.546000 - symbol: Cu # 42 coordinates: [ 0.249996130000000, 0.500004130000000, 0.583276130000000 ] mass: 63.546000 - symbol: Cu # 43 coordinates: [ 0.250003860000000, 0.000004130000000, 0.583276150000000 ] mass: 63.546000 - symbol: Cu # 44 coordinates: [ 0.250003860000000, 0.999995870000000, 0.083276150000000 ] mass: 63.546000 - symbol: Cu # 45 coordinates: [ 0.249999290000000, 0.499995840000000, 0.749942440000000 ] mass: 63.546000 - symbol: Cu # 46 coordinates: [ 0.249999290000000, 0.500004160000000, 0.249942440000000 ] mass: 63.546000 - symbol: Cu # 47 coordinates: [ 0.249999100000000, 0.499992550000000, 0.416618290000000 ] mass: 63.546000 - symbol: Cu # 48 coordinates: [ 0.249999100000000, 0.500007450000000, 0.916618290000000 ] mass: 63.546000 - symbol: S # 49 coordinates: [ 0.875615110000000, 0.750001710000000, 0.833368400000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.875615110000000, 0.249998290000000, 0.333368400000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.875609970000000, 0.750000040000000, 0.166700130000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.875609970000000, 0.249999960000000, 0.666700130000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.875620390000000, 0.749993520000000, 0.500032160000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.875620390000000, 0.250006480000000, 0.000032160000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.624379610000000, 0.750006470000000, 0.000032170000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.624379610000000, 0.249993530000000, 0.500032170000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.624390030000000, 0.249999970000000, 0.166700170000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.624390030000000, 0.750000030000000, 0.666700170000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.624384910000000, 0.749998330000000, 0.333368420000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.624384910000000, 0.250001670000000, 0.833368420000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.375615090000000, 0.250001670000000, 0.666631580000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.375615090000000, 0.749998330000000, 0.166631580000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.375609970000000, 0.249999970000000, 0.333299830000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.375609970000000, 0.750000030000000, 0.833299830000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.375620390000000, 0.750006470000000, 0.499967830000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.375620390000000, 0.249993530000000, 0.999967830000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.124379610000000, 0.250006480000000, 0.499967840000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.124379610000000, 0.749993520000000, 0.999967840000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.124390030000000, 0.750000040000000, 0.333299870000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.124390030000000, 0.249999960000000, 0.833299870000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.124384890000000, 0.750001710000000, 0.666631600000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.124384890000000, 0.249998290000000, 0.166631600000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.082642590310476, 0.000000000000000, -0.000000004570595 ] # a* - [ 0.000000000000000, 0.193037131740482, 0.000000000000000 ] # b* - [ -0.000000003454520, 0.000000000000000, 0.064308801273989 ] # c*unit_cell: lattice: - [ 12.100298360000000, 0.000000000000000, 0.000000650000000 ] # a - [ 0.000000000000000, 5.180350490000000, 0.000000000000000 ] # b - [ 0.000000860000000, 0.000000000000000, 15.549971080000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.921605950000000, 0.250002600000000, 0.166690860000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.921605950000000, 0.749997400000000, 0.666690860000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.921613570000000, 0.750000680000000, 0.333369950000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.921613570000000, 0.249999320000000, 0.833369950000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.921609830000000, 0.750007790000000, 0.000014000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.921609830000000, 0.249992210000000, 0.500014000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.578390150000000, 0.250007870000000, 0.000014020000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.578390150000000, 0.749992130000000, 0.500014020000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.578386410000000, 0.250000770000000, 0.333369960000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.578386410000000, 0.749999230000000, 0.833369960000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.578394040000000, 0.750002580000000, 0.166690880000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.578394040000000, 0.249997420000000, 0.666690880000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.421605960000000, 0.249997420000000, 0.833309120000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.421605960000000, 0.750002580000000, 0.333309120000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.421613590000000, 0.250000770000000, 0.166630040000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.421613590000000, 0.749999230000000, 0.666630040000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.421609850000000, 0.749992130000000, 0.999985980000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.421609850000000, 0.250007870000000, 0.499985980000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.078390170000000, 0.750007790000000, 0.499986000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.078390170000000, 0.249992210000000, 0.999986000000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.078386430000000, 0.249999320000000, 0.666630050000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.078386430000000, 0.750000680000000, 0.166630050000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.078394050000000, 0.250002600000000, 0.333309140000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.078394050000000, 0.749997400000000, 0.833309140000000 ] mass: 6.941000 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.750000900000000, 0.499992550000000, 0.083381710000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.750000900000000, 0.500007450000000, 0.583381710000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.750000710000000, 0.499995840000000, 0.750057560000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.750000710000000, 0.500004160000000, 0.250057560000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.749996140000000, 0.999995870000000, 0.416723850000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.749996140000000, 0.000004130000000, 0.916723850000000 ] mass: 63.546000 reduced_to: 30 - symbol: Cu # 31 coordinates: [ 0.750003870000000, 0.499995870000000, 0.416723870000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.750003870000000, 0.500004130000000, 0.916723870000000 ] mass: 63.546000 reduced_to: 32 - symbol: Cu # 33 coordinates: [ 0.749999300000000, 0.000004140000000, 0.250057540000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.749999300000000, 0.999995860000000, 0.750057540000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.749999100000000, 0.999992560000000, 0.083381670000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.749999100000000, 0.000007440000000, 0.583381670000000 ] mass: 63.546000 reduced_to: 36 - symbol: Cu # 37 coordinates: [ 0.250000900000000, 0.000007440000000, 0.916618330000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.250000900000000, 0.999992560000000, 0.416618330000000 ] mass: 63.546000 reduced_to: 38 - symbol: Cu # 39 coordinates: [ 0.250000700000000, 0.999995860000000, 0.749942460000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.250000700000000, 0.000004140000000, 0.249942460000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.249996130000000, 0.499995870000000, 0.083276130000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.249996130000000, 0.500004130000000, 0.583276130000000 ] mass: 63.546000 reduced_to: 42 - symbol: Cu # 43 coordinates: [ 0.250003860000000, 0.000004130000000, 0.583276150000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.250003860000000, 0.999995870000000, 0.083276150000000 ] mass: 63.546000 reduced_to: 44 - symbol: Cu # 45 coordinates: [ 0.249999290000000, 0.499995840000000, 0.749942440000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.249999290000000, 0.500004160000000, 0.249942440000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.249999100000000, 0.499992550000000, 0.416618290000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.249999100000000, 0.500007450000000, 0.916618290000000 ] mass: 63.546000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.875615110000000, 0.750001710000000, 0.833368400000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.875615110000000, 0.249998290000000, 0.333368400000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.875609970000000, 0.750000040000000, 0.166700130000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.875609970000000, 0.249999960000000, 0.666700130000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.875620390000000, 0.749993520000000, 0.500032160000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.875620390000000, 0.250006480000000, 0.000032160000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.624379610000000, 0.750006470000000, 0.000032170000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.624379610000000, 0.249993530000000, 0.500032170000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.624390030000000, 0.249999970000000, 0.166700170000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.624390030000000, 0.750000030000000, 0.666700170000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.624384910000000, 0.749998330000000, 0.333368420000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.624384910000000, 0.250001670000000, 0.833368420000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.375615090000000, 0.250001670000000, 0.666631580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.375615090000000, 0.749998330000000, 0.166631580000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.375609970000000, 0.249999970000000, 0.333299830000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.375609970000000, 0.750000030000000, 0.833299830000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.375620390000000, 0.750006470000000, 0.499967830000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.375620390000000, 0.249993530000000, 0.999967830000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.124379610000000, 0.250006480000000, 0.499967840000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.124379610000000, 0.749993520000000, 0.999967840000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.124390030000000, 0.750000040000000, 0.333299870000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.124390030000000, 0.249999960000000, 0.833299870000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.124384890000000, 0.750001710000000, 0.666631600000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.124384890000000, 0.249998290000000, 0.166631600000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 12.100298360000000, 0.000000000000000, 0.000000650000000 ] # a - [ 0.000000000000000, 10.360700980000001, 0.000000000000000 ] # b - [ 0.000000860000000, 0.000000000000000, 15.549971080000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.921605950000000, 0.125001300000000, 0.166690860000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.921605950000000, 0.625001300000000, 0.166690860000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.921605950000000, 0.374998700000000, 0.666690860000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.921605950000000, 0.874998700000000, 0.666690860000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.921613570000000, 0.375000340000000, 0.333369950000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.921613570000000, 0.875000340000000, 0.333369950000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.921613570000000, 0.124999660000000, 0.833369950000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.921613570000000, 0.624999660000000, 0.833369950000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.921609830000000, 0.375003895000000, 0.000014000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.921609830000000, 0.875003895000000, 0.000014000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.921609830000000, 0.124996105000000, 0.500014000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.921609830000000, 0.624996105000000, 0.500014000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.578390150000000, 0.125003935000000, 0.000014020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.578390150000000, 0.625003935000000, 0.000014020000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.578390150000000, 0.374996065000000, 0.500014020000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.578390150000000, 0.874996065000000, 0.500014020000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.578386410000000, 0.125000385000000, 0.333369960000000 ] mass: 6.941000 reduced_to: 17 - 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