35 lines
6.6 KiB
Plaintext
35 lines
6.6 KiB
Plaintext
NOTE: This is a simple potential for the example. Production usage without testing is not recommended. Provided by Yury Lysogorskiy (ICAMS, RUB, Germany).
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elements: [Cu]
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E0: [0]
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deltaSplineBins: 0.001
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embeddings:
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0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250}
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bonds:
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[0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 15, radbasename: ChebPow, radparameters: [2], radcoefficients: [[[0.99440439385969503, -0.085048653403583918, -0.23248632054717755, -0.22732701549371864, 0.026354948476648921, 0.21853318667456997, 0.05745747498169812, -0.19717925712228765, -0.11474256770370879, 0.12738668745839368, 0.053777769435472259, -0.11094768379576209, 0.072620812391582482, -0.058715761632824881, 0.030359986427775303], [0.96259704765772924, -0.10129488003029259, -0.10345557604916655, -0.020393848425879282, 0.076671442494272601, 0.10318554794001746, 0.0555341702761026, 0.00083194423680727696, -0.018184436957498409, -0.021866885826555403, -0.020179969116479776, 0.021880011516616484, 0.053112509345249602, -0.083707026393616657, 0.020611714544479017], [1.001530579978529, -0.030080648426358471, -0.13318582671063051, -0.24371635685809706, -0.22760541127468878, -0.041144767051648642, 0.18080289144697201, 0.24543156067198274, 0.11014559411659355, -0.069512010077804498, -0.1172049950938457, -0.027509386703874331, 0.056985864219913585, 0.037536629112081353, -0.044222474537374087]], [[0.25716120576634355, 1.7485527550537943, 0.91889737965719875, 0.50902244208852199, -0.15895537149482841, -0.48109723575282892, -0.17843605933015286, 0.39450608859531944, 0.59293909285591195, 0.18268386912819001, -0.34706543720907351, -0.3210061634328315, 0.21678650779400246, 0.39500148786376449, -0.31820913370341625], [0.0079213202761679105, 1.0212489038630681, 0.011530454475879359, -0.049445152058907642, -0.15268524878755677, -0.2319378608755131, -0.20612580998548105, -0.067027395211212315, 0.08241096034972574, 0.11288597065081186, 0.01355948960244063, -0.074722461388416803, -0.022724332047049267, 0.088871664887057056, 0.031667459613258314], [-0.0069872405356639312, 0.9939655327342134, 0.035044055182587928, 0.099765277857093104, 0.11687607289674087, 0.030241996404391416, -0.12367698594314165, -0.22480900218170197, -0.17727517861619441, -0.015144941558075584, 0.11375495728241894, 0.090680932947050971, -0.041190210394591399, -0.10085768296286811, 0.055789864104988186]]], prehc: 0, lambdahc: 0, rcut: 3.8999999999999999, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: density}
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functions:
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0:
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.26072556900842869, -0.03073189825062177]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.64429175483702295, -0.1630534353246999]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.51856313423563594, -0.4259316875879266]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.078113533662468398, -0.70352070540668643]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.45633111544093646, -0.7859368117550467]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.19608401600520556, -0.59151667874441172]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.30580228338697285, -0.29248216980800118]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [0.40167461008815436, -0.15647925731818518]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.053519057558225343, -0.25900906688118652]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.20446546815457517, -0.40019216010057629]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.070020661105060208, -0.33441939205411986]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.15734064575001952, -0.055233119903794807]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [13], ls: [0], ms_combs: [0], ctildes: [0.10021406559793103, 0.18641744536767416]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [14], ls: [0], ms_combs: [0], ctildes: [-0.14066730990975543, 0.14711096149210373]}
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- {mu0: 0, rank: 1, ndensity: 2, num_ms_combs: 1, mus: [0], ns: [15], ls: [0], ms_combs: [0], ctildes: [0.031100766650549283, -0.13720067925313634]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0984212008195524, 0.49756623164565855]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.2591109116320176, 0.21348077494861176, -0.5182218232640351, -0.4269615498972234]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.015905361441871636, 0.023783303055646809, -0.031810722883743273, -0.047566606111293624, 0.031810722883743286, 0.047566606111293638]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.63958612617724186, 1.6623415103929948]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [2, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.14199022782503917, 0.0069900458821809735, -0.28398045565007829, -0.013980091764361944]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [2, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.028732470496968317, -0.037173039560267927, -0.05746494099393664, 0.074346079120535868, 0.057464940993936654, -0.074346079120535882]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.056442895466964321, 0.0054387873274233034]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.025326283180140272, -0.19511149476156769, -0.050652566360280531, 0.39022298952313533]}
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- {mu0: 0, rank: 2, ndensity: 2, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.012754475331985416, -0.058934602152610385, -0.025508950663970836, 0.11786920430522078, 0.025508950663970843, -0.11786920430522081]}
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