# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5341ef63-c0a5-4883-820e-b4c10ce847e5/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 K2CuSbS3 / P2_1/c (14) / materials id 554343](https://mdr.nims.go.jp/datasets/01285561-ba52-40e6-b005-ae55bd445970) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.241260440000000, 0.000000000000000, -0.036624610000000 ] # a - [ 0.000000000000000, 17.886854870000001, 0.000000000000000 ] # b - 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symbol: Cu # 10 coordinates: [ 0.106199700000000, 0.224014440000000, 0.061275640000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.106199700000000, 0.275985560000000, 0.561275640000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.893800300000000, 0.724014440000000, 0.438724360000000 ] mass: 63.546000 - symbol: Sb # 13 coordinates: [ 0.265648720000000, 0.821418890000000, 0.498530900000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.734351280000000, 0.321418890000000, 0.001469100000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.734351280000000, 0.178581110000000, 0.501469100000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.265648720000000, 0.678581110000000, 0.998530900000000 ] mass: 121.760000 - symbol: S # 17 coordinates: [ 0.661392600000000, 0.437042840000000, 0.813937960000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.098384830000000, 0.627310990000000, 0.648189510000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.661392600000000, 0.062957160000000, 0.313937960000000 ] mass: 32.065000 - 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symbol: K # 7 coordinates: [ 0.592176180000000, 0.882248840000000, 0.149363960000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.145872110000000, 0.457752300000000, 0.787681490000000 ] mass: 39.098300 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.893800300000000, 0.775985560000000, 0.938724360000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.106199700000000, 0.224014440000000, 0.061275640000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.106199700000000, 0.275985560000000, 0.561275640000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.893800300000000, 0.724014440000000, 0.438724360000000 ] mass: 63.546000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.265648720000000, 0.821418890000000, 0.498530900000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.734351280000000, 0.321418890000000, 0.001469100000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.734351280000000, 0.178581110000000, 0.501469100000000 ] mass: 121.760000 reduced_to: 15 - 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symbol: S # 25 coordinates: [ 0.338607400000000, 0.937042840000000, 0.686062040000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.291341280000000, 0.211191920000000, 0.408234550000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.901615170000000, 0.372689010000000, 0.351810490000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.291341280000000, 0.288808080000000, 0.908234550000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.482520879999999, 0.000000000000000, -0.073249220000000 ] # a - [ 0.000000000000000, 17.886854870000001, 0.000000000000000 ] # b - [ -7.580772240000000, 0.000000000000000, 12.899236300000000 ] # c points: - symbol: K # 1 coordinates: [ 0.203911910000000, 0.117751160000000, 0.425318020000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.703911910000000, 0.117751160000000, 0.425318020000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.203911910000000, 0.117751160000000, 0.925318020000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: K # 13 coordinates: [ 0.427063945000000, 0.957752300000000, 0.356159255000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.927063945000000, 0.957752300000000, 0.356159255000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.427063945000000, 0.957752300000000, 0.856159255000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.927063945000000, 0.957752300000000, 0.856159255000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.072936055000000, 0.042247700000000, 0.143840745000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.572936055000000, 0.042247700000000, 0.143840745000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.072936055000000, 0.042247700000000, 0.643840745000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.572936055000000, 0.042247700000000, 0.643840745000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.296088090000000, 0.617751160000000, 0.324681980000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.796088090000000, 0.617751160000000, 0.324681980000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.296088090000000, 0.617751160000000, 0.824681980000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.796088090000000, 0.617751160000000, 0.824681980000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.296088090000000, 0.882248840000000, 0.074681980000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.796088090000000, 0.882248840000000, 0.074681980000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.296088090000000, 0.882248840000000, 0.574681980000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.796088090000000, 0.882248840000000, 0.574681980000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.072936055000000, 0.457752300000000, 0.393840745000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.572936055000000, 0.457752300000000, 0.393840745000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.072936055000000, 0.457752300000000, 0.893840745000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.572936055000000, 0.457752300000000, 0.893840745000000 ] mass: 39.098300 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.446900150000000, 0.775985560000000, 0.469362180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.946900150000000, 0.775985560000000, 0.469362180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.446900150000000, 0.775985560000000, 0.969362180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.946900150000000, 0.775985560000000, 0.969362180000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.053099850000000, 0.224014440000000, 0.030637820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.553099850000000, 0.224014440000000, 0.030637820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.053099850000000, 0.224014440000000, 0.530637820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.553099850000000, 0.224014440000000, 0.530637820000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.053099850000000, 0.275985560000000, 0.280637820000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.553099850000000, 0.275985560000000, 0.280637820000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.053099850000000, 0.275985560000000, 0.780637820000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.553099850000000, 0.275985560000000, 0.780637820000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.446900150000000, 0.724014440000000, 0.219362180000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.946900150000000, 0.724014440000000, 0.219362180000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.446900150000000, 0.724014440000000, 0.719362180000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.946900150000000, 0.724014440000000, 0.719362180000000 ] mass: 63.546000 reduced_to: 45 - symbol: Sb # 49 coordinates: [ 0.132824360000000, 0.821418890000000, 0.249265450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.632824360000000, 0.821418890000000, 0.249265450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.132824360000000, 0.821418890000000, 0.749265450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.632824360000000, 0.821418890000000, 0.749265450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.367175640000000, 0.321418890000000, 0.000734550000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.867175640000000, 0.321418890000000, 0.000734550000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 55 coordinates: [ 0.367175640000000, 0.321418890000000, 0.500734550000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 56 coordinates: [ 0.867175640000000, 0.321418890000000, 0.500734550000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.367175640000000, 0.178581110000000, 0.250734550000000 ] mass: 121.760000 reduced_to: 57 - 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symbol: S # 85 coordinates: [ 0.450807585000000, 0.127310990000000, 0.425905245000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.950807585000000, 0.127310990000000, 0.425905245000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.450807585000000, 0.127310990000000, 0.925905245000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.950807585000000, 0.127310990000000, 0.925905245000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.049192415000000, 0.872689010000000, 0.074094755000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.549192415000000, 0.872689010000000, 0.074094755000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.049192415000000, 0.872689010000000, 0.574094755000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.549192415000000, 0.872689010000000, 0.574094755000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.354329360000000, 0.711191920000000, 0.045882725000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.854329360000000, 0.711191920000000, 0.045882725000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.354329360000000, 0.711191920000000, 0.545882725000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.854329360000000, 0.711191920000000, 0.545882725000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.169303700000000, 0.937042840000000, 0.343031020000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.669303700000000, 0.937042840000000, 0.343031020000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.169303700000000, 0.937042840000000, 0.843031020000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.669303700000000, 0.937042840000000, 0.843031020000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.145670640000000, 0.211191920000000, 0.204117275000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.645670640000000, 0.211191920000000, 0.204117275000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.145670640000000, 0.211191920000000, 0.704117275000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.645670640000000, 0.211191920000000, 0.704117275000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.450807585000000, 0.372689010000000, 0.175905245000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.950807585000000, 0.372689010000000, 0.175905245000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.450807585000000, 0.372689010000000, 0.675905245000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.950807585000000, 0.372689010000000, 0.675905245000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.145670640000000, 0.288808080000000, 0.454117275000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.645670640000000, 0.288808080000000, 0.454117275000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.145670640000000, 0.288808080000000, 0.954117275000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.645670640000000, 0.288808080000000, 0.954117275000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.401524550000000, 0.032110330000000, -0.090400140000000 ] - [ -0.060063860000000, 1.240839880000000, 0.127066620000000 ] - [ -0.055126130000000, -0.060808760000000, 1.211301810000000 ]- # 2 (K) - [ 1.401524550000000, -0.032110330000000, -0.090400140000000 ] - [ 0.060063860000000, 1.240839880000000, -0.127066620000000 ] - [ -0.055126130000000, 0.060808760000000, 1.211301810000000 ]- # 3 (K) - [ 1.097958530000000, -0.176345980000000, 0.023520980000000 ] - [ -0.079063240000000, 1.615169950000000, 0.248910530000000 ] - [ -0.006106200000000, 0.305687450000000, 1.022099400000000 ]- # 4 (K) - [ 1.097958530000000, 0.176345980000000, 0.023520980000000 ] - [ 0.079063240000000, 1.615169950000000, -0.248910530000000 ] - [ -0.006106200000000, -0.305687450000000, 1.022099400000000 ]- # 5 (K) - [ 1.097958530000000, 0.176345980000000, 0.023520980000000 ] - [ 0.079063240000000, 1.615169950000000, -0.248910530000000 ] - [ -0.006106200000000, -0.305687450000000, 1.022099400000000 ]- # 6 (K) - [ 1.401524550000000, -0.032110330000000, -0.090400140000000 ] - [ 0.060063860000000, 1.240839880000000, -0.127066620000000 ] - [ -0.055126130000000, 0.060808760000000, 1.211301810000000 ]- # 7 (K) - [ 1.401524550000000, 0.032110330000000, -0.090400140000000 ] - [ -0.060063860000000, 1.240839880000000, 0.127066620000000 ] - [ -0.055126130000000, -0.060808760000000, 1.211301810000000 ]- # 8 (K) - [ 1.097958530000000, -0.176345980000000, 0.023520980000000 ] - [ -0.079063240000000, 1.615169950000000, 0.248910530000000 ] - [ -0.006106200000000, 0.305687450000000, 1.022099400000000 ]- # 9 (Cu) - [ 1.021895090000000, 0.109271610000000, -0.040165870000000 ] - [ 0.105088790000000, 0.386450390000000, 0.004699420000000 ] - [ -0.187793360000000, -0.051293990000000, 0.555194030000000 ]- # 10 (Cu) - [ 1.021895090000000, 0.109271610000000, -0.040165870000000 ] - [ 0.105088790000000, 0.386450390000000, 0.004699420000000 ] - [ -0.187793360000000, -0.051293990000000, 0.555194030000000 ]- # 11 (Cu) - [ 1.021895090000000, -0.109271610000000, -0.040165870000000 ] - [ -0.105088790000000, 0.386450390000000, -0.004699420000000 ] - [ -0.187793360000000, 0.051293990000000, 0.555194030000000 ]- # 12 (Cu) - [ 1.021895090000000, -0.109271610000000, -0.040165870000000 ] - [ -0.105088790000000, 0.386450390000000, -0.004699420000000 ] - [ -0.187793360000000, 0.051293990000000, 0.555194030000000 ]- # 13 (Sb) - [ 2.390039280000000, -0.094977560000000, 0.220811960000000 ] - [ -0.567023520000000, 1.970342950000000, 0.390640370000000 ] - [ 0.429014190000000, -0.179408820000000, 2.630384080000000 ]- # 14 (Sb) - [ 2.390039280000000, 0.094977560000000, 0.220811960000000 ] - [ 0.567023520000000, 1.970342950000000, -0.390640370000000 ] - [ 0.429014190000000, 0.179408820000000, 2.630384080000000 ]- # 15 (Sb) - [ 2.390039280000000, -0.094977560000000, 0.220811960000000 ] - [ -0.567023520000000, 1.970342950000000, 0.390640370000000 ] - [ 0.429014190000000, -0.179408820000000, 2.630384080000000 ]- # 16 (Sb) - [ 2.390039280000000, 0.094977560000000, 0.220811960000000 ] - [ 0.567023520000000, 1.970342950000000, -0.390640370000000 ] - [ 0.429014190000000, 0.179408820000000, 2.630384080000000 ]- # 17 (S) - [ -1.203878310000000, -0.064672850000000, 0.127626420000000 ] - [ -0.243538210000000, -2.884531180000000, 0.752677290000000 ] - [ 0.107001000000000, 0.701690110000000, -1.720147220000000 ]- # 18 (S) - [ -1.253115590000000, 0.082632330000000, -0.087171970000000 ] - [ 0.008031480000000, -1.543301630000000, -0.209070880000000 ] - [ 0.243579010000000, -0.825521550000000, -2.503955800000000 ]- # 19 (S) - [ -1.203878310000000, 0.064672850000000, 0.127626420000000 ] - [ 0.243538210000000, -2.884531180000000, -0.752677290000000 ] - [ 0.107001000000000, -0.701690110000000, -1.720147220000000 ]- # 20 (S) - [ -1.203878310000000, -0.064672850000000, 0.127626420000000 ] - [ -0.243538210000000, -2.884531180000000, 0.752677290000000 ] - [ 0.107001000000000, 0.701690110000000, -1.720147220000000 ]- # 21 (S) - [ -3.454423560000000, 0.262015250000000, -0.154221370000000 ] - [ 0.344084620000000, -0.784970350000000, 0.166762990000000 ] - [ -0.530568520000000, 0.292347260000000, -1.194876270000000 ]- # 22 (S) - [ -1.253115590000000, -0.082632330000000, -0.087171970000000 ] - [ -0.008031480000000, -1.543301630000000, 0.209070880000000 ] - [ 0.243579010000000, 0.825521550000000, -2.503955800000000 ]- # 23 (S) - [ -1.253115590000000, -0.082632330000000, -0.087171970000000 ] - [ -0.008031480000000, -1.543301630000000, 0.209070880000000 ] - [ 0.243579010000000, 0.825521550000000, -2.503955800000000 ]- # 24 (S) - [ -3.454423560000001, -0.262015250000000, -0.154221370000000 ] - [ -0.344084620000000, -0.784970350000000, -0.166762990000000 ] - [ -0.530568520000000, -0.292347260000000, -1.194876270000000 ]- # 25 (S) - [ -1.203878310000000, 0.064672850000000, 0.127626420000000 ] - [ 0.243538210000000, -2.884531180000000, -0.752677290000000 ] - [ 0.107001000000000, -0.701690110000000, -1.720147220000000 ]- # 26 (S) - [ -3.454423560000001, 0.262015250000000, -0.154221370000000 ] - [ 0.344084620000000, -0.784970350000000, 0.166762990000000 ] - [ -0.530568520000000, 0.292347260000000, -1.194876270000000 ]- # 27 (S) - [ -1.253115590000000, 0.082632330000000, -0.087171970000000 ] - [ 0.008031480000000, -1.543301630000000, -0.209070880000000 ] - [ 0.243579010000000, -0.825521550000000, -2.503955800000000 ]- # 28 (S) - [ -3.454423560000001, -0.262015250000000, -0.154221370000000 ] - [ -0.344084620000000, -0.784970350000000, -0.166762990000000 ] - [ -0.530568520000000, -0.292347260000000, -1.194876270000000 ]dielectric_constant: - [ 9.824612040000000, 0.000000000000000, 0.443221960000000 ] - [ 0.000000000000000, 4.938476900000000, 0.000000000000000 ] - [ 0.443223520000000, 0.000000000000000, 5.965586590000000 ]displacements:- atom: 1 displacement: [ 0.0099998278289236, 0.0000000000000000, -0.0000586804216588 ] forces: - [ -0.0305241400000000, 0.0031759200000000, -0.0001055900000000 ] - 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