# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23f9ecc7-8770-481b-aef3-e186f80e4dce/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 Li6Br3N / Ibca (73) / materials id 568365](https://mdr.nims.go.jp/datasets/764ef451-c290-4fe9-954f-7171f91e37f9) ## 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: "Ibca" number: 73 Hall_symbol: "-I 2b 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.650090585000000, 5.708286630000000, 11.199887960000000 ] # a - [ 5.650090585000000, -5.708286630000000, 11.199887960000000 ] # b - [ 5.650090585000000, 5.708286630000000, -11.199887960000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.334656170000000, 0.876765070000000, 0.326147420000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.548461790000000, 0.509555590000000, 0.672590680000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.424830250000000, 0.144099890000000, 0.496884480000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.165343830000000, 0.491491250000000, 0.542108900000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.048461790000000, 0.375871110000000, 0.038906200000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.515117730000000, 0.047173920000000, 0.176313470000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.879070980000000, 0.832944070000000, 0.820790350000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.487846280000000, 0.941719370000000, 0.320790350000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.870860450000000, 0.547173920000000, 0.032056190000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.647215410000000, 0.644099890000000, 0.219269640000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.512153720000000, 0.058280630000000, 0.679209650000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.451538210000000, 0.490444410000000, 0.327409320000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.639574060000000, 0.415099520000000, 0.493859120000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.012153720000000, 0.332944070000000, 0.453873090000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.075169750000000, 0.572054230000000, 0.719269640000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.663035090000000, 0.124128890000000, 0.172590680000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.949382350000000, 0.991491250000000, 0.826147420000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.484882270000000, 0.952826080000000, 0.823686530000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.120929020000000, 0.167055930000000, 0.179209650000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.834656170000000, 0.508508750000000, 0.457891100000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.665343830000000, 0.123234930000000, 0.673852580000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.421240400000000, 0.145714940000000, 0.006140880000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.078759600000000, 0.084900480000000, 0.724474540000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.860425940000000, 0.354285060000000, 0.775525460000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.370860450000000, 0.338804260000000, 0.323686530000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.015117730000000, 0.838804260000000, 0.467943810000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.360425940000000, 0.584900480000000, 0.506140880000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.550617650000000, 0.376765070000000, 0.042108900000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.129139550000000, 0.452826080000000, 0.967943810000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.852784590000000, 0.072054230000000, 0.996884480000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.147215410000000, 0.927945770000000, 0.003115520000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.336964910000000, 0.875871110000000, 0.827409320000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.951538210000000, 0.624128890000000, 0.961093800000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.629139550000000, 0.661195740000000, 0.676313470000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.984882270000000, 0.161195740000000, 0.532056190000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.921240400000000, 0.915099520000000, 0.275525460000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.050617650000000, 0.008508750000000, 0.173852580000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.575169750000000, 0.855900110000000, 0.503115520000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.987846280000000, 0.667055930000000, 0.546126910000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.352784590000000, 0.355900110000000, 0.780730360000000 ] mass: 6.941000 - symbol: Li # 41 coordinates: [ 0.924830250000000, 0.427945770000000, 0.280730360000000 ] mass: 6.941000 - symbol: Li # 42 coordinates: [ 0.836964910000000, 0.009555590000000, 0.461093800000000 ] mass: 6.941000 - symbol: Li # 43 coordinates: [ 0.449382350000000, 0.623234930000000, 0.957891100000000 ] mass: 6.941000 - symbol: Li # 44 coordinates: [ 0.578759600000000, 0.854285060000000, 0.993859120000000 ] mass: 6.941000 - symbol: Li # 45 coordinates: [ 0.620929020000000, 0.441719370000000, 0.953873090000000 ] mass: 6.941000 - symbol: Li # 46 coordinates: [ 0.139574060000000, 0.645714940000000, 0.224474540000000 ] mass: 6.941000 - symbol: Li # 47 coordinates: [ 0.163035090000000, 0.990444410000000, 0.538906200000000 ] mass: 6.941000 - symbol: Li # 48 coordinates: [ 0.379070980000000, 0.558280630000000, 0.046126910000000 ] mass: 6.941000 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.280946560000000, 0.030946560000000 ] mass: 79.904000 - symbol: Br # 50 coordinates: [ 0.636236270000000, 0.886236270000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 51 coordinates: [ 0.383354260000000, 0.143695340000000, 0.782012940000000 ] mass: 79.904000 - symbol: Br # 52 coordinates: [ 0.729040010000000, 0.250000000000000, 0.979040010000000 ] mass: 79.904000 - symbol: Br # 53 coordinates: [ 0.861682400000000, 0.601341320000000, 0.717987060000000 ] mass: 79.904000 - symbol: Br # 54 coordinates: [ 0.887384860000000, 0.137384860000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.780946560000000, 0.530946560000000 ] mass: 79.904000 - symbol: Br # 56 coordinates: [ 0.883354260000000, 0.101341320000000, 0.239658920000000 ] mass: 79.904000 - symbol: Br # 57 coordinates: [ 0.270959990000000, 0.750000000000000, 0.020959990000000 ] mass: 79.904000 - symbol: Br # 58 coordinates: [ 0.138317600000000, 0.398658680000000, 0.282012940000000 ] mass: 79.904000 - symbol: Br # 59 coordinates: [ 0.387384860000000, 0.637384860000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 60 coordinates: [ 0.770959990000000, 0.750000000000000, 0.520959990000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.750000000000000, 0.219053440000000, 0.469053440000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.136236270000000, 0.386236270000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.863763730000000, 0.613763730000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.112615140000000, 0.862615140000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.229040010000000, 0.250000000000000, 0.479040010000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.638317600000000, 0.356304660000000, 0.739658920000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.361682400000000, 0.643695340000000, 0.260341080000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.750000000000000, 0.719053440000000, 0.969053440000000 ] mass: 79.904000 - symbol: Br # 69 coordinates: [ 0.363763730000000, 0.113763730000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 70 coordinates: [ 0.612615140000000, 0.362615140000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 71 coordinates: [ 0.616645740000000, 0.856304660000000, 0.217987060000000 ] mass: 79.904000 - symbol: Br # 72 coordinates: [ 0.116645740000000, 0.898658680000000, 0.760341080000000 ] mass: 79.904000 - symbol: N # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.087591957518784, 0.044643303735335 ] # a* - [ 0.088494156417140, 0.000000000000000, 0.044643303735335 ] # b* - [ 0.088494156417140, 0.087591957518784, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.300181170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.416573260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.399775920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.934128160000000, 0.392019260000000, 0.942636910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.816842240000000, 0.855748440000000, 0.692713350000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.608077060000000, 0.888807420000000, 0.536022830000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.934128160000000, 0.607980740000000, 0.557363090000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.683157760000000, 0.355748440000000, 0.692713350000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.354184830000000, 0.822128640000000, 0.692989090000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.887331720000000, 0.933458630000000, 0.945612350000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.387331720000000, 0.933458630000000, 0.554387650000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.854184830000000, 0.177871360000000, 0.692989090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.108077060000000, 0.111192580000000, 0.536022830000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.112668280000000, 0.566541370000000, 0.945612350000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.683157760000000, 0.644251560000000, 0.807286650000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.634692290000000, 0.859166830000000, 0.780407230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.387331720000000, 0.066541370000000, 0.945612350000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.608077060000000, 0.111192580000000, 0.963977170000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.316842240000000, 0.855748440000000, 0.807286650000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.434128160000000, 0.392019260000000, 0.557363090000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.145815170000000, 0.677871360000000, 0.807010910000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.612668280000000, 0.566541370000000, 0.554387650000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.565871840000000, 0.892019260000000, 0.942636910000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.565871840000000, 0.107980740000000, 0.557363090000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.365307710000000, 0.640833170000000, 0.780407230000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.365307710000000, 0.359166830000000, 0.719592770000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.634692290000000, 0.140833170000000, 0.719592770000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.645815170000000, 0.677871360000000, 0.692989090000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.145815170000000, 0.322128640000000, 0.692989090000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.865307710000000, 0.640833170000000, 0.719592770000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.434128160000000, 0.607980740000000, 0.942636910000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.645815170000000, 0.322128640000000, 0.807010910000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.108077060000000, 0.888807420000000, 0.963977170000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.391922940000000, 0.611192580000000, 0.536022830000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.183157760000000, 0.644251560000000, 0.692713350000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.816842240000000, 0.144251560000000, 0.807286650000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.854184830000000, 0.822128640000000, 0.807010910000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.354184830000000, 0.177871360000000, 0.807010910000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.134692290000000, 0.140833170000000, 0.780407230000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.065871840000000, 0.107980740000000, 0.942636910000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.891922940000000, 0.611192580000000, 0.963977170000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.112668280000000, 0.433458630000000, 0.554387650000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.391922940000000, 0.388807420000000, 0.963977170000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.891922940000000, 0.388807420000000, 0.536022830000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.316842240000000, 0.144251560000000, 0.692713350000000 ] mass: 6.941000 reduced_to: 42 - symbol: Li # 43 coordinates: [ 0.065871840000000, 0.892019260000000, 0.557363090000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.134692290000000, 0.859166830000000, 0.719592770000000 ] mass: 6.941000 reduced_to: 44 - symbol: Li # 45 coordinates: [ 0.887331720000000, 0.066541370000000, 0.554387650000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.865307710000000, 0.359166830000000, 0.780407230000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.183157760000000, 0.355748440000000, 0.807286650000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.612668280000000, 0.433458630000000, 0.945612350000000 ] mass: 6.941000 reduced_to: 48 - symbol: Li # 49 coordinates: [ 0.434128160000000, 0.892019260000000, 0.442636910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.316842240000000, 0.355748440000000, 0.192713350000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 51 coordinates: [ 0.108077060000000, 0.388807420000000, 0.036022830000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 52 coordinates: [ 0.434128160000000, 0.107980740000000, 0.057363090000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 53 coordinates: [ 0.183157760000000, 0.855748440000000, 0.192713350000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 54 coordinates: [ 0.854184830000000, 0.322128640000000, 0.192989090000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 55 coordinates: [ 0.387331720000000, 0.433458630000000, 0.445612350000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 56 coordinates: [ 0.887331720000000, 0.433458630000000, 0.054387650000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 57 coordinates: [ 0.354184830000000, 0.677871360000000, 0.192989090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.608077060000000, 0.611192580000000, 0.036022830000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 59 coordinates: [ 0.612668280000000, 0.066541370000000, 0.445612350000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 60 coordinates: [ 0.183157760000000, 0.144251560000000, 0.307286650000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 61 coordinates: [ 0.134692290000000, 0.359166830000000, 0.280407230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 62 coordinates: [ 0.887331720000000, 0.566541370000000, 0.445612350000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 63 coordinates: [ 0.108077060000000, 0.611192580000000, 0.463977170000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 64 coordinates: [ 0.816842240000000, 0.355748440000000, 0.307286650000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 65 coordinates: [ 0.934128160000000, 0.892019260000000, 0.057363090000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 66 coordinates: [ 0.645815170000000, 0.177871360000000, 0.307010910000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 67 coordinates: [ 0.112668280000000, 0.066541370000000, 0.054387650000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 68 coordinates: [ 0.065871840000000, 0.392019260000000, 0.442636910000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 69 coordinates: [ 0.065871840000000, 0.607980740000000, 0.057363090000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 70 coordinates: [ 0.865307710000000, 0.140833170000000, 0.280407230000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 71 coordinates: [ 0.865307710000000, 0.859166830000000, 0.219592770000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 72 coordinates: [ 0.134692290000000, 0.640833170000000, 0.219592770000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 73 coordinates: [ 0.145815170000000, 0.177871360000000, 0.192989090000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 74 coordinates: [ 0.645815170000000, 0.822128640000000, 0.192989090000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 75 coordinates: [ 0.365307710000000, 0.140833170000000, 0.219592770000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 76 coordinates: [ 0.934128160000000, 0.107980740000000, 0.442636910000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 77 coordinates: [ 0.145815170000000, 0.822128640000000, 0.307010910000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 78 coordinates: [ 0.608077060000000, 0.388807420000000, 0.463977170000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 79 coordinates: [ 0.891922940000000, 0.111192580000000, 0.036022830000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 80 coordinates: [ 0.683157760000000, 0.144251560000000, 0.192713350000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 81 coordinates: [ 0.316842240000000, 0.644251560000000, 0.307286650000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 82 coordinates: [ 0.354184830000000, 0.322128640000000, 0.307010910000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 83 coordinates: [ 0.854184830000000, 0.677871360000000, 0.307010910000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 84 coordinates: [ 0.634692290000000, 0.640833170000000, 0.280407230000000 ] mass: 6.941000 reduced_to: 36 - 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